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Compound Detail

CHEMBL3890528

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O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCNCC4)cn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890528
Phase Preclinical
Structure Type MOL
InChI Key TWTKMJWAXOPXSX-UHFFFAOYSA-N
5
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.38
ALogP
8
HBA
3
HBD
100.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N8O
MW 432.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.78

Activity Summary

IC50 20 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.22 9.21 0.6 2
Unchecked
CHEMBL612545
 IC50 9.22 7.392 0.6 10
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.97 7.245 1.1 4
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.36 8.36 4.4 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 4.3 4.3 50500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.6 nM 9.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 0.6 nM 9.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 0.627 nM 9.2 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.627 nM 9.2 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1.08 nM 8.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.08 nM 8.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 3.03 nM 8.52 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
CDK6/cyclin D3 IC50 = 4.38 nM 8.36 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4.38 nM 8.36 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1080.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1080.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1080.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1080.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 3030.0 nM 5.52 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 3030.0 nM 5.52 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 3030.0 nM 5.52 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Biological Activity: Kinase enzymatic reactions were performed in 384-well micro... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well mi... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Biological Activity Assay: For the measurement of CDK2/cyclinE activity, enzyme ... -

Data from ChEMBL 36 via Core Engine