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Compound Detail

CHEMBL3895782

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O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCN(C5CCC5)CC4)cn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895782
Phase Preclinical
Structure Type MOL
InChI Key ZFFPZCADMXKXTH-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
3.28
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N8O2
MW 514.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.7 7.3486 2.0 7
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.97 6.835 108.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 108.0 nM 6.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 108.0 nM 6.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 108.0 nM 6.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 202.0 nM 6.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 202.0 nM 6.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 202.0 nM 6.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 202.0 nM 6.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine