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Compound Detail

CHEMBL5774332

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H]4CN(C)CCO4)C5)ncc3F)cc2n1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5774332
Phase Preclinical
Structure Type MOL
InChI Key PBDNNWWYSHCMCH-NRFANRHFSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
4.66
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36F2N8O
MW 562.67
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.20

Activity Summary

IC50 14 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.94 8.94 1.2 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.86 8.86 1.4 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.99 7.99 10.3 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.87 7.87 13.5 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.18 7.18 66.2 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.17 7.17 67.3 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.58 6.58 264.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.16 nM 8.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.16 nM 8.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 1.37 nM 8.86 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.37 nM 8.86 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 10.3 nM 7.99 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 10.3 nM 7.99 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 13.5 nM 7.87 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 13.5 nM 7.87 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 66.2 nM 7.18 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 66.2 nM 7.18 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 67.3 nM 7.17 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 67.3 nM 7.17 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 264.0 nM 6.58 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 264.0 nM 6.58 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine