Details of the Drug

General Information of Drug (ID: DMTNQB0)

Drug Name
CC-486
Synonyms
AG-14361; AG14361; 328543-09-5; UNII-48N0U0K50I; AG 14361; CHEMBL65892; 48N0U0K50I; Imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one, 2-[4-[(dimethylamino)methyl]phenyl]-5,6-dihydro-; AG-014361; 1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one; Imidazo(4,5,1-jk)(1,4)benzodiazepin-7(4H)-one, 2-(4-((dimethylamino)methyl)phenyl)-5,6-dihydro-; 2-[4-[(Dimethylamino)methyl]phenyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one; SMR000486393; MLS006011157; MLS001065917; Nucleoside analogue
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 3 [1]
Myelodysplastic syndrome 2A37 Phase 3 [2]
Diffuse large B-cell lymphoma 2A81 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 320.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20N4O
IUPAC Name
2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
Canonical SMILES
CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
InChI
InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
InChIKey
SEKJSSBJKFLZIT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9840076
ChEBI ID
CHEBI:92015
CAS Number
328543-09-5
TTD ID
D09NTC
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA [cytosine-5]-methyltransferase 1 (DNMT1) TT6S2FE DNMT1_HUMAN Inhibitor [3]
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 1.62E-122 0.77 3
DNA [cytosine-5]-methyltransferase 1 (DNMT1) DTT DNMT1 1.56E-81 0.73 2.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 6.0109 8.5915 4.9538 14.4205
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
JHUEM-2 CTRP1 1.9785 8.3293 0.9324 56.9326
Cancer Drug Sensitivity Data Curated from 13 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NU-DUL-1 CTRP1 2.6442 6.2113 2.3479 52.6772
SU-DHL-5 CTRP1 3.0884 7.4816 2.4366 47.9128
OCI-AML-3 CTRP1 3.3744 5.1868 3.3324 43.1598
GDM-1 CTRP1 3.6665 5.5272 3.6005 39.1796
PL21 CTRP1 3.9831 4.8152 3.9817 34.2628
NOMO-1 CTRP1 4.054 5.4596 4.0212 33.4716
SU-DHL-4 CTRP1 4.13 6.5649 3.8718 33.8897
SKM-1 CTRP1 4.313 5.3952 4.2985 29.644
THP-1 CTRP1 4.4579 6.3867 4.2807 28.7612
WSU-DLCL2 CTRP1 4.6176 5.929 4.5585 25.62
U-937 CTRP1 4.9282 5.457 4.9271 20.7595
MOLM-16 CTRP1 5.4059 6.4311 5.3027 14.7056
RPMI-8226 CTRP1 6.2823 7.8023 5.5864 7.578
⏷ 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
CL-34 CTRP1 3.816 5.8351 3.7096 37.3177
CL-40 CTRP1 4.3655 6.6059 4.1161 30.5705
HCT 116 CTRP1 4.5144 5.9813 4.4375 27.2239
NCI-H508 CTRP1 4.613 7.5167 4.0554 29.2978
HT115 CTRP1 4.6465 6.7857 4.3639 26.8786
MDST8 CTRP1 5.0691 7.1875 4.6699 21.8456
LoVo CTRP1 5.1477 7.0038 4.8254 20.1232
RCM-1 [Human ESC] CTRP1 5.2301 8.4965 4.2586 24.0812
RKO CTRP1 5.6067 6.6544 5.4482 12.2846
HCT 8 CTRP1 5.725 6.3233 5.68 9.7031
SNU-1040 CTRP1 5.8468 6.6589 5.7041 8.7459
COLO 678 CTRP1 6.047 8.1066 5.2261 11.8661
HT-55 CTRP1 6.1575 7.1874 5.779 6.425
SW480 CTRP1 6.3329 9.0137 5.0242 12.3687
LS123 CTRP1 6.7103 9.3418 5.1651 9.6299
SW620 CTRP1 7.0459 9.3535 5.4056 6.3785
HT-29 CTRP1 10.0622 21.8918 1.4375 21.5158
⏷ 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 4.3347 6.1867 4.1977 30.2143
NCI-H596 CTRP1 4.9905 6.9729 4.6688 22.3377
NCI-H1781 CTRP1 5.6493 7.0302 5.3444 12.8893
SK-LU-1 CTRP1 5.7857 7.1747 5.4211 11.4754
NCI-H441 CTRP1 5.8734 8.0186 5.1083 13.7404
HCC15 CTRP1 5.9433 7.554 5.399 10.8424
NCI-H460 CTRP1 6.09 6.6455 5.966 5.1481
NCI-H1755 CTRP1 6.0914 7.6184 5.5069 9.1614
T3M-10 CTRP1 6.3337 8.4289 5.3172 9.7741
⏷ 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 4.496 7.4863 3.9435 30.8217
COV644 CTRP1 4.622 6.1512 4.5188 25.8851
Caov-3 CTRP1 5.3978 7.5501 4.8591 18.3837
OV-90 CTRP1 5.5858 6.5627 5.4575 12.3397
SNU-840 CTRP1 5.7975 7.7719 5.1547 13.7184
OV7 CTRP1 6.5232 9.7022 4.8373 13.1864
RMUG-S CTRP1 6.6665 11.7145 3.9481 19.4235
⏷ 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 5.0252 7.7742 4.3785 24.3797
SK-MEL-1 CTRP1 6.3149 8.2417 5.3949 9.1584
SK-MEL-5 CTRP1 6.3192 7.1142 5.9616 4.0416
SK-MEL-28 CTRP1 7.9504 14.225 3.6774 16.607
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 5.8338 8.8262 4.6769 17.6132

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 J Clin Oncol 33, 2015 (suppl, abstr TPS7097).
3 Efficacy and safety of extended dosing schedules of CC-486 (oral azacitidine) in patients with lower-risk myelodysplastic syndromes. Leukemia. 2016 Apr;30(4):889-96.
4 Tricyclic benzimidazoles as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2003 Jan 16;46(2):210-3.