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Compound Detail

CHEMBL5875150

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

Basic Information

ChEMBL ID CHEMBL5875150
Phase Preclinical
Structure Type MOL
InChI Key NUBBIJVOSXWZTF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.65
ALogP
7
HBA
4
HBD
113.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O2
MW 405.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.64 7.64 23.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.19 7.19 65.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.07 7.07 85.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.07 7.07 85.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.98 6.98 105.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.88 6.88 132.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.38 6.38 417.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.3 6.3 505.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 23.0 nM 7.64 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 65.0 nM 7.19 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK2/Cyclin A2 IC50 = 85.0 nM 7.07 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 85.0 nM 7.07 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 105.0 nM 6.98 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 132.0 nM 6.88 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 417.0 nM 6.38 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 505.0 nM 6.3 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine