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Compound Detail

CHEMBL5869281

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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 CHEMBL5869281
Phase Preclinical
Structure Type MOL
InChI Key PBDNNWWYSHCMCH-OAQYLSRUSA-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 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 9.02 9.02 1.0 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.88 8.88 1.3 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.85 7.85 14.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.79 7.79 16.3 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.85 6.85 140.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.83 6.83 147.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.7 6.7 199.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 0.96 nM 9.02 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 0.96 nM 9.02 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 1.33 nM 8.88 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.33 nM 8.88 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 14.0 nM 7.85 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 14.0 nM 7.85 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 140.0 nM 6.85 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 140.0 nM 6.85 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 147.0 nM 6.83 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 147.0 nM 6.83 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 199.0 nM 6.7 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 199.0 nM 6.7 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine