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Compound Detail

CHEMBL5982253

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

Basic Information

ChEMBL ID CHEMBL5982253
Phase Preclinical
Structure Type MOL
InChI Key XKPZMRRASYJBKC-QGZVFWFLSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
5.28
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36F2N8
MW 534.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.04

Activity Summary

IC50 10 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.86 8.81 1.4 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.77 8.76 1.7 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.84 7.84 14.6 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.82 7.82 15.3 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.63 7.49 23.6 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.79 6.79 161.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 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 = 1.7 nM 8.77 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.74 nM 8.76 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.77 nM 8.75 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 14.6 nM 7.84 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 15.3 nM 7.82 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 23.6 nM 7.63 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 44.9 nM 7.35 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 161.0 nM 6.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 195.0 nM 6.71 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -

Data from ChEMBL 36 via Core Engine