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Compound Detail

CHEMBL6036030

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

Basic Information

ChEMBL ID CHEMBL6036030
Phase Preclinical
Structure Type MOL
InChI Key FCLBVILBAPMKST-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.99
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O2
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.85 7.85 14.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.21 7.21 61.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.09 7.09 82.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 6.88 6.88 131.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.73 6.73 187.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.67 6.67 216.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.4 6.4 398.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.14 6.14 727.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 14.0 nM 7.85 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK2/Cyclin A2 IC50 = 61.0 nM 7.21 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 82.0 nM 7.09 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 5 activator 1 IC50 = 131.0 nM 6.88 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK3/Cyclin E IC50 = 187.0 nM 6.73 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK6/cyclin D3 IC50 = 216.0 nM 6.67 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
CDK9/cyclin T1 IC50 = 398.0 nM 6.4 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -
Cyclin-dependent kinase 1 IC50 = 727.0 nM 6.14 CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested i... -

Data from ChEMBL 36 via Core Engine