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Compound Detail

CHEMBL5813772

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

Basic Information

ChEMBL ID CHEMBL5813772
Phase Preclinical
Structure Type MOL
InChI Key AXTGGTFVALFVDO-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.79
ALogP
7
HBA
1
HBD
71.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F2N7
MW 449.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.69 8.69 2.0 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.15 8.15 7.1 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.94 7.94 11.4 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.81 7.81 15.5 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.13 7.13 73.2 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.41 6.41 393.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 2.05 nM 8.69 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 2.05 nM 8.69 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 7.07 nM 8.15 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 7.07 nM 8.15 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 11.4 nM 7.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 11.4 nM 7.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 15.5 nM 7.81 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 15.5 nM 7.81 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 73.2 nM 7.13 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 73.2 nM 7.13 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 393.0 nM 6.41 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 393.0 nM 6.41 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine