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Compound Detail

CHEMBL5979966

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCN(C)CC4)C5)ncc3F)cc2n1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5979966
Phase Preclinical
Structure Type MOL
InChI Key RHWIDIZNQRAAIU-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

575.7
MW (Da)
4.58
ALogP
9
HBA
1
HBD
78.2
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 C31H39F2N9
MW 575.71
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.29

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 8.71 8.71 2.0 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.81 7.81 15.6 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.68 7.68 20.7 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.4 7.4 39.6 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.74 6.74 181.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.35 6.35 443.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.9 nM 8.72 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.9 nM 8.72 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 1.97 nM 8.71 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.97 nM 8.71 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 15.6 nM 7.81 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 15.6 nM 7.81 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 20.7 nM 7.68 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 20.7 nM 7.68 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 39.6 nM 7.4 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 39.6 nM 7.4 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 181.0 nM 6.74 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 181.0 nM 6.74 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 443.0 nM 6.35 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 443.0 nM 6.35 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine