Details of the Drug

General Information of Drug (ID: DM97ULM)

Drug Name
YM-022
Synonyms
145084-28-2; YM022; YM-022; YM 022; UNII-772CP7W12N; CHEMBL115121; C32H28N4O3; 772CP7W12N; 1-(2,3-Dihydro-1-(2'-methylphenacyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea; (R)-N-[2,3-DIHYDRO-1-[2-(2-METHYLPHENYL)-2-OXOETHYL]-2-OXO-5-PHENYL-1H-1,4-BENZODIAZEPIN-3-YL]-N'-(3-METHYLPHENYL)-UREA; Urea,N-[(3R)-2,3-dihydro-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)-; Urea, N-(2,3-dihydro-1-(2-(2-methylphenyl)-2-oxoethyl)-2-oxo-5-phenyl-1H-1,4-benzodia
Indication
Disease Entry ICD 11 Status REF
Gastrointestinal disease DE2Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 516.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H28N4O3
IUPAC Name
1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
Canonical SMILES
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C
InChI
InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1
InChIKey
YCXFHPUBGMMWJQ-PMERELPUSA-N
Cross-matching ID
PubChem CID
122130
CAS Number
145084-28-2
TTD ID
D05HYL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Gastrointestinal disease
ICD Disease Classification DE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gastrin/cholecystokinin type B receptor (CCKBR) DTT CCKBR 6.53E-01 1.00E-03 4.05E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Experimental Cancer Drug Sensitivity Information

Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SF295 CTRP1 5.8547 8.2917 4.0479 6.2823
GaMG CTRP1 7.1831 8.7355 4.5519 0.4872
Cancer Drug Sensitivity Data Curated from 8 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HEC-265 CTRP1 5.3684 8.8639 3.4077 13.4205
HEC-6 CTRP1 5.8506 9.3922 3.5114 10.8103
MFE-319 CTRP1 6.2646 10.5015 3.2651 11.4183
HEC-251 CTRP1 6.2888 9.1916 3.9055 6.2339
HEC-108 CTRP1 6.3317 8.68 4.1669 4.0448
KLE CTRP1 6.6352 9.3414 4.0448 4.3
HEC-59 CTRP1 7.293 8.725 4.5966 0.2974
Ishikawa (Heraklio) 02 ER- CTRP1 6.5583 7.4989 4.7558 0.1815
⏷ Show the Full List of 8 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
KE-97 CTRP1 4.0936 7.2085 3.1023 21.798
HT CTRP1 5.5803 9.807 3.1042 15.0287
P3HR-1 CTRP1 5.6332 8.8716 3.6074 10.7653
Ku812 CTRP1 5.6492 9.5533 3.2827 13.374
BL-70 CTRP1 5.7181 10.5216 2.8556 16.3657
MC116 CTRP1 6.3461 7.2059 4.7804 0.2045
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Kidney Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
VMRC-RCW CTRP1 5.7772 9.3361 3.4854 11.2752
Cancer Drug Sensitivity Data Curated from 10 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SW48 CTRP1 3.9855 9.1637 2.0553 29.2491
COLO205 CTRP1 5.7698 11.7085 2.3064 19.8522
DLD-1 CTRP1 5.8363 9.1118 3.6381 9.8092
LS513 CTRP1 6.1487 10.4058 3.2302 12.0586
SNU-C2A CTRP1 6.1561 10.2498 3.3112 11.406
C2BBe1 CTRP1 6.3781 9.9872 3.5883 8.5373
GP2d CTRP1 6.4098 10.2179 3.4997 9.1472
LS411N CTRP1 6.513 10.7853 3.298 10.408
SK-CO-1 CTRP1 6.583 8.4014 4.4221 1.7395
SW403 CTRP1 7.543 12.5132 3.1421 8.8149
⏷ Show the Full List of 10 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Liver Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SNU-449 CTRP1 6.0472 10.6176 3.0539 13.7364
JHH-6 CTRP1 6.3002 7.0555 4.816 0.131
Cancer Drug Sensitivity Data Curated from 54 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H1373 CTRP1 4.3464 8.9018 2.5156 24.6583
NCI-H1930 CTRP1 5.3043 6.7593 4.4035 4.9656
HARA [Human squamous cell lung carcinoma] CTRP1 5.3729 9.4806 3.104 15.8334
HCC44 CTRP1 5.4439 10.4745 2.6648 18.7615
LXF 289 CTRP1 5.5456 9.5113 3.2242 14.224
NCI-H1568 CTRP1 5.6055 10.0502 3.0028 15.7035
LCLC-97TM1 CTRP1 5.6502 8.9097 3.6013 10.7564
EPLC-272H CTRP1 5.842 9.0557 3.6696 9.5268
NCI-H1573 CTRP1 5.9478 9.9831 3.2925 12.2417
NCI-H1915 CTRP1 6.0219 9.6394 3.5131 10.229
NCI-H1437 CTRP1 6.0476 10.3304 3.1948 12.6656
NCI-H2126 CTRP1 6.061 7.6258 4.483 2.2279
NCI-H1435 CTRP1 6.1324 10.8268 3.0133 13.7509
NCI-H358 CTRP1 6.2617 10.6373 3.1974 11.946
BEN CTRP1 6.2793 7.1581 4.7723 0.264
NCI-H1975 CTRP1 6.2903 10.2405 3.4086 10.2205
NCI-H2286 CTRP1 6.3137 10.3126 3.3899 10.2957
NCI-H2009 CTRP1 6.3647 12.3185 2.4514 16.8521
HCC78 CTRP1 6.3785 11.8718 2.6797 15.3006
Lu-99 CTRP1 6.383 9.5022 3.8199 6.6709
COR-L279 CTRP1 6.3894 9.0351 4.0397 4.9044
NCI-H1048 CTRP1 6.4018 11.8913 2.6869 15.1762
NCI-H82 CTRP1 6.4151 12.2488 2.522 16.2307
NCI-H1299 CTRP1 6.4352 10.6858 3.2933 10.6759
LC-1/sq-SF CTRP1 6.4659 7.7434 4.6306 0.7076
NCI-H522 CTRP1 6.4817 11.2826 3.0382 12.4441
VMRC-LCD CTRP1 6.5432 9.1537 4.0762 4.2648
RERF-LC-KJ CTRP1 6.5918 10.4024 3.5311 8.3874
NCI-H1944 CTRP1 6.6014 12.842 2.3659 16.6263
COLO 668 CTRP1 6.6073 10.3498 3.5656 8.0768
NCI-H23 CTRP1 6.6258 12.1651 2.7117 14.298
EBC-1 CTRP1 6.6461 9.3798 4.0339 4.3586
Calu-6 CTRP1 6.6725 9.8472 3.8384 5.7912
Lu-65 CTRP1 6.6741 10.7208 3.4343 8.9081
NCI-H1666 CTRP1 6.7208 13.9644 1.9038 18.9669
NCI-H2029 CTRP1 6.722 8.6542 4.3853 1.7649
NCI-H810 CTRP1 6.7231 13.0405 2.3556 16.3094
Calu-3 CTRP1 6.7274 9.7507 3.9144 5.0819
ChaGo-K-1 CTRP1 6.7395 11.0721 3.3109 9.662
NCI-H1355 CTRP1 6.7675 9.9693 3.8391 5.5616
NCI-H1793 CTRP1 6.7899 10.8355 3.4542 8.4437
NCI-H650 CTRP1 6.8423 8.6064 4.46 1.1808
NCI-H1792 CTRP1 7.0108 12.9236 2.6102 13.8218
NCI-H2405 CTRP1 7.0384 12.0092 3.0625 10.6556
NCI-H661 CTRP1 7.0953 12.8158 2.718 12.8699
KNS-62 CTRP1 7.1136 9.5689 4.1988 2.3508
NCI-H727 CTRP1 7.1651 11.2347 3.4996 7.1671
COR-L88 CTRP1 7.2212 9.6546 4.2153 2.0954
LCLC-103H CTRP1 7.3074 11.9415 3.2619 8.5418
DV-90 CTRP1 7.3751 10.0366 4.133 2.3765
DMS 273 CTRP1 7.4151 9.1358 4.497 0.5389
HCC33 CTRP1 7.5722 16.1711 1.4322 18.9202
A-549 CTRP1 7.5972 12.3012 3.2706 7.8007
SHP-77 CTRP1 7.6305 14.884 2.0888 15.2821
⏷ Show the Full List of 54 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Oesophagus Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
KYSE-410 CTRP1 5.4601 9.2939 3.2657 14.2191
KYSE-140 CTRP1 5.754 10.3261 2.9798 15.324
KYSE-450 CTRP1 6.5705 8.5952 4.3349 2.3317
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
OVMANA CTRP1 6.2697 7.8208 4.5087 1.6687
EFO-21 CTRP1 6.2945 9.004 3.9963 5.4867
JHOS-4 CTRP1 6.481 8.8343 4.1832 3.5914
HEY A8 CTRP1 6.5002 9.0177 4.1125 4.0839
SK-OV-3 CTRP1 7.1076 9.0593 4.4 1.2043
COV318 CTRP1 7.2841 8.0369 4.8211 0.0074
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 10 Cell Line(s) in Pancreas Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HuP-T4 CTRP1 5.6642 9.1569 3.4898 11.6363
Panc 03.27 CTRP1 5.9619 9.2202 3.6743 9.0979
PaTu 8902 CTRP1 6.0376 9.0992 3.7847 7.9441
SUIT-2 CTRP1 6.3204 8.102 4.4155 2.2171
Panc 10.05 CTRP1 6.3243 9.4417 3.811 6.9019
Capan-2 CTRP1 6.4506 13.0499 2.1555 18.3929
HPAC CTRP1 6.6395 9.3257 4.0543 4.2198
QGP-1 CTRP1 7.0329 11.9062 3.1073 10.3512
KP-3 CTRP1 7.3491 15.155 1.7686 17.8269
CFPAC-1 CTRP1 7.4707 9.1563 4.5108 0.4625
⏷ Show the Full List of 10 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Pleura Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MSTO-211H CTRP1 4.6523 8.8042 2.8375 20.958
NCI-H28 CTRP1 6.85 10.489 3.6515 6.7912
NCI-H2052 CTRP1 6.9499 10.8005 3.5691 7.1688
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Prostate Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
PaCa-3 CTRP1 7.2425 10.4831 3.8777 4.2772
Cancer Drug Sensitivity Data Curated from 5 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
COLO 741 CTRP1 6.3411 9.4097 3.8367 6.649
Hs 852.T CTRP1 6.3882 10.2371 3.4762 9.3955
Hs 944.T CTRP1 6.6045 9.2933 4.0488 4.337
G-361 CTRP1 7.2028 15.4675 1.5149 19.5555
Hs 936.T CTRP1 7.495 14.5391 2.163 15.2211
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
G-401 CTRP1 6.7387 12.259 2.7443 13.7315
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Stomach Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NUGC-4 CTRP1 5.988 10.2417 3.1951 12.8651
MKN7 CTRP1 6.6367 9.1627 4.1248 3.7009
MKN74 CTRP1 6.6448 11.3888 3.0981 11.5132
Fu97 CTRP1 6.7067 12.9154 2.4048 16.0528
SH-10-TC CTRP1 7.0549 10.7113 3.6719 6.1549
SNG-M CTRP1 6.7812 11.2542 3.2521 9.9855
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Upper Aerodigestive Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HSC-2 CTRP1 6.7704 10.0955 3.7835 5.9782
Cancer Drug Sensitivity Data Curated from 5 Cell Line(s) in Urinary Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
5637 CTRP1 6.0592 9.3691 3.6697 8.8297
RT-4 CTRP1 6.6214 10.3418 3.5784 7.9398
HT-1376 CTRP1 6.7522 10.8719 3.4133 8.8551
UM-UC-3 CTRP1 6.819 10.4118 3.6682 6.7407
KMBC-2 CTRP1 8.312 15.6653 2.1594 13.1562

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 888).
2 YM022, a potent and selective gastrin/CCK-B receptor antagonist, inhibits peptone meal-induced gastric acid secretion in Heidenhain pouch dogs. Dig Dis Sci. 1997 Apr;42(4):707-14.