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Compound Detail

CHEMBL5976517

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC#CCN(C)C)C5)ncc3F)cc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5976517
Phase Preclinical
Structure Type MOL
InChI Key SUEYATVNHWMTSO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
4.72
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32F2N8
MW 530.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.39

Activity Summary

IC50 14 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.72 8.72 1.9 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.57 8.57 2.7 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.45 7.45 35.5 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.32 7.32 47.5 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.08 7.08 82.4 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.68 6.68 209.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.92 nM 8.72 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.92 nM 8.72 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 2.69 nM 8.57 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.69 nM 8.57 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 35.5 nM 7.45 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 35.5 nM 7.45 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 47.5 nM 7.32 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 47.5 nM 7.32 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 82.4 nM 7.08 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 82.4 nM 7.08 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 209.0 nM 6.68 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 209.0 nM 6.68 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 280.0 nM 6.55 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 280.0 nM 6.55 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine