Details of the Drug

General Information of Drug (ID: DM02FGH)

Drug Name
UK-356618
Synonyms
UK 356618; 230961-08-7; CHEMBL117225; UK-356,618; SCHEMBL6437730; GTPL6528; CHEBI:94305; DTXSID50438778; MolPort-023-277-089; ZINC3924338; BDBM50097263; AKOS024458021; FT-0675728; PF 03890101; PF-03890101; UK-356618, > J-014983; BRD-K57011718-001-01-5; (R)-N*1*-[(S)-2,2-Dimethyl-1-((R)-1-phenyl-ethylcarbamoyl)-propyl]-N*4*-hydroxy-2-[3-(2-methyl-biphenyl-4-yl)-propyl]-succinamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 557.7
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C34H43N3O4
IUPAC Name
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
Canonical SMILES
CC1=C(C=CC(=C1)CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C34H43N3O4/c1-23-21-25(19-20-29(23)27-16-10-7-11-17-27)13-12-18-28(22-30(38)37-41)32(39)36-31(34(3,4)5)33(40)35-24(2)26-14-8-6-9-15-26/h6-11,14-17,19-21,24,28,31,41H,12-13,18,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)/t24-,28-,31-/m1/s1
InChIKey
JJHRUUKMPWUYIB-HVOSOHGQSA-N
Cross-matching ID
PubChem CID
10370504
ChEBI ID
CHEBI:94305
CAS Number
230961-08-7
TTD ID
D0NP8A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_HUMAN Inhibitor [2]
Matrix metalloproteinase-14 (MMP-14) TTJ4QE7 MMP14_HUMAN Inhibitor [2]
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [2]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Experimental Cancer Drug Sensitivity Information

Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
LN-229 CTRP1 4.6477 6.1315 4.1506 10.0637
Cancer Drug Sensitivity Data Curated from 13 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
WSU-DLCL2 CTRP1 2.0239 2.6827 2.0239 43.3568
NU-DUL-1 CTRP1 2.0836 3.301 2.0785 42.5348
SU-DHL-5 CTRP1 2.3317 3.4215 2.3277 38.987
GDM-1 CTRP1 2.5046 4.0324 2.4701 36.7229
THP-1 CTRP1 2.6516 4.8717 2.4804 35.5122
OCI-AML-3 CTRP1 2.7753 4.6485 2.6656 33.3832
PL21 CTRP1 2.8467 4.7454 2.7225 32.4729
SKM-1 CTRP1 2.8799 4.0007 2.8658 31.2293
NOMO-1 CTRP1 2.9484 4.9127 2.7939 31.2468
RPMI-8226 CTRP1 3.433 4.5378 3.3949 23.5044
U-937 CTRP1 3.8828 5.8071 3.5149 19.6868
SU-DHL-4 CTRP1 4.021 5.36 3.8317 16.2829
MOLM-16 CTRP1 4.4324 5.171 4.3416 9.6425
⏷ Show the Full List of 13 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 17 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H508 CTRP1 2.4401 4.9534 2.229 38.6375
SW480 CTRP1 3.8777 6.6317 3.1554 22.5948
LS123 CTRP1 4.0007 7.6037 2.8244 24.3772
RCM-1 [Human ESC] CTRP1 4.2616 6.7286 3.4928 17.7393
HCT 116 CTRP1 4.2617 5.7216 3.9484 13.8869
SW620 CTRP1 4.3177 6.1971 3.7958 14.8681
HT-55 CTRP1 4.3203 6.7483 3.5406 17.0287
HCT 8 CTRP1 4.6537 5.4182 4.485 7.1378
LoVo CTRP1 4.7027 6.7057 3.9226 11.8094
RKO CTRP1 4.7788 5.4742 4.5883 5.5636
MDST8 CTRP1 4.9841 6.8764 4.087 9.0702
HT115 CTRP1 5.0244 6.3494 4.3847 6.2207
SNU-1040 CTRP1 5.0646 6.1812 4.5025 4.9914
COLO 678 CTRP1 5.0857 8.6415 3.2899 15.5351
HT-29 CTRP1 5.1614 6.2788 4.5321 4.3406
CL-40 CTRP1 5.1641 9.1842 3.0833 16.8435
CL-34 CTRP1 5.4288 7.142 4.3073 5.3876
⏷ Show the Full List of 17 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 9 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H2122 CTRP1 3.9374 5.52 3.6841 17.9857
NCI-H1755 CTRP1 4.3594 5.6862 4.0651 12.3481
NCI-H596 CTRP1 4.4044 5.5782 4.1576 11.3144
HCC15 CTRP1 4.554 5.5306 4.3335 8.9808
NCI-H441 CTRP1 4.5967 8.3785 2.9997 20.0213
NCI-H460 CTRP1 4.8025 5.4481 4.6241 5.1277
SK-LU-1 CTRP1 4.8151 7.4352 3.6619 13.5787
T3M-10 CTRP1 5.2521 7.4774 4.0067 8.702
NCI-H1781 CTRP1 6.4764 14.8672 1.2802 22.9133
⏷ Show the Full List of 9 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 7 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
TYK-nu CTRP1 2.347 3.1649 2.3465 38.7454
RMUG-S CTRP1 3.0956 6.238 2.5092 32.0671
OV-90 CTRP1 4.0412 6.3055 3.4675 19.1553
Caov-3 CTRP1 4.3361 5.4552 4.1351 11.9024
COV644 CTRP1 4.4688 5.993 4.0405 11.953
SNU-840 CTRP1 4.7114 6.688 3.9393 11.6202
OV7 CTRP1 6.2327 11.0502 2.9762 13.6914
⏷ Show the Full List of 7 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
A-375 CTRP1 4.3161 5.5084 4.0929 12.3684
SK-MEL-5 CTRP1 4.3922 6.0117 3.9551 13.1008
SK-MEL-1 CTRP1 5.2224 6.5419 4.4489 4.8576
SK-MEL-28 CTRP1 6.2577 7.694 4.5555 1.3843
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HT-1080 CTRP1 3.9412 6.0761 3.4646 19.7516

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: 6528).
2 A potent, selective inhibitor of matrix metalloproteinase-3 for the topical treatment of chronic dermal ulcers. J Med Chem. 2003 Jul 31;46(16):3514-25.