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Compound Detail

CHEMBL5865665

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2n1C(C)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5865665
Phase Preclinical
Structure Type MOL
InChI Key ANELMUPUYRZVHZ-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.84
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F2N7
MW 461.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 14 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.81 8.81 1.5 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.49 8.49 3.2 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.18 8.18 6.6 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.82 7.82 15.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.78 7.78 16.7 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.37 7.37 42.3 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.97 6.97 108.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.54 nM 8.81 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.54 nM 8.81 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 3.21 nM 8.49 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 3.21 nM 8.49 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 6.58 nM 8.18 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 6.58 nM 8.18 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 15.0 nM 7.82 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 15.0 nM 7.82 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 16.7 nM 7.78 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 16.7 nM 7.78 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 42.3 nM 7.37 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 42.3 nM 7.37 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 108.0 nM 6.97 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 108.0 nM 6.97 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine