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Compound Detail

CHEMBL5981230

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O=C(c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5981230
Phase Preclinical
Structure Type MOL
InChI Key CEIJSVLEARLWRF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
2.76
ALogP
8
HBA
3
HBD
113.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O3
MW 461.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.1 8.1 8.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.22 7.22 60.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.04 7.04 92.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.97 6.97 106.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.86 6.86 137.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.59 6.59 258.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.18 6.18 653.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 8.0 nM 8.1 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK2/Cyclin A2 IC50 = 29.0 nM 7.54 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 60.0 nM 7.22 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 92.0 nM 7.04 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 106.0 nM 6.97 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 137.0 nM 6.86 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 258.0 nM 6.59 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 653.0 nM 6.18 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine