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Compound Detail

CHEMBL5873158

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2n1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5873158
Phase Preclinical
Structure Type MOL
InChI Key LIJUCWLALFXGCL-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.62
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
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 -1.10

Activity Summary

IC50 14 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.96 8.96 1.1 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.53 8.53 3.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.16 8.16 6.9 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.73 7.73 18.5 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.69 7.69 20.5 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.39 7.39 41.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.06 7.06 87.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.09 nM 8.96 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.09 nM 8.96 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 2.97 nM 8.53 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.97 nM 8.53 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 6.94 nM 8.16 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 6.94 nM 8.16 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 18.5 nM 7.73 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 18.5 nM 7.73 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 20.5 nM 7.69 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 20.5 nM 7.69 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 41.0 nM 7.39 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 41.0 nM 7.39 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 87.8 nM 7.06 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 87.8 nM 7.06 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine