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Compound Detail

CHEMBL5838972

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O=C(c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5838972
Phase Preclinical
Structure Type MOL
InChI Key NKSJUACUARPPLH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
2.34
ALogP
8
HBA
4
HBD
116.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N8O2
MW 460.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.77 7.77 17.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.77 7.77 17.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.4 7.4 40.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 7.24 7.24 58.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.14 7.14 72.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.88 6.88 133.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 4.0 nM 8.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK2/Cyclin A2 IC50 = 17.0 nM 7.77 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 17.0 nM 7.77 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 40.0 nM 7.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 58.0 nM 7.24 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 72.0 nM 7.14 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 133.0 nM 6.88 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 190.0 nM 6.72 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine