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Compound Detail

CHEMBL76921

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COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2ncn3C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76921
Phase Preclinical
Structure Type MOL
InChI Key UQBGQWFIFPRMQE-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.78
ALogP
8
HBA
1
HBD
71.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N7O
MW 395.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.05 6.05 890.0 1
HOS
CHEMBL614736
 IC50 4.95 4.95 11200.0 1
K562
CHEMBL385
 IC50 4.92 4.92 11900.0 1
MCF7
CHEMBL387
 IC50 4.92 4.92 12000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.88 4.88 13100.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13400.0 1
G-361
CHEMBL614036
 IC50 4.86 4.86 13900.0 1
Sulfotransferase 1E1
CHEMBL3052
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 890.0 nM 6.05 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
HOS IC50 = 11200.0 nM 4.95 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
MCF7 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
K562 IC50 = 11900.0 nM 4.92 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 13100.0 nM 4.88 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
HCT-116 IC50 = 13400.0 nM 4.87 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
G-361 IC50 = 13900.0 nM 4.86 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
Sulfotransferase 1E1 IC50 = 80000.0 nM 4.1 Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay 11495578

Literature References

PubMed DOI Target Context # Activities
11495578 10.1021/jm010171u Sulfotransferase 1E1 1
12036347 10.1021/jm011002c Cyclin-dependent kinase 1 1
22770608 10.1016/j.ejmech.2012.06.036 HOS 1
22770608 10.1016/j.ejmech.2012.06.036 G-361 1
22770608 10.1016/j.ejmech.2012.06.036 CCRF-CEM 1
22770608 10.1016/j.ejmech.2012.06.036 HCT-116 1
22770608 10.1016/j.ejmech.2012.06.036 MCF7 1
22770608 10.1016/j.ejmech.2012.06.036 K562 1
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine