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Compound Detail

CHEMBL3916385

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CCN(CC)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3916385
Phase Preclinical
Structure Type MOL
InChI Key LWCQVHGNSZVWQE-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
4.28
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N8O
MW 502.67
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 IC50 8.8 6.7914 1.6 7
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.12 6.01 755.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.6 nM 8.8 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.6 nM 8.8 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.6 nM 8.8 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 755.0 nM 6.12 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 755.0 nM 6.12 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 755.0 nM 6.12 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1250.0 nM 5.9 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1250.0 nM 5.9 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1250.0 nM 5.9 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1250.0 nM 5.9 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine