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Compound Detail

CHEMBL5964401

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CCC(CC)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5964401
Phase Preclinical
Structure Type MOL
InChI Key YPMOBRWHNOTUIL-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
5.23
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F2N7
MW 463.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

IC50 14 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 9.07 9.07 0.9 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.5 8.5 3.2 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.3 8.3 5.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.94 7.94 11.4 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.78 7.78 16.5 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.65 7.65 22.6 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.9 6.9 126.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 0.86 nM 9.07 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 0.86 nM 9.07 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 3.16 nM 8.5 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 3.16 nM 8.5 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 4.97 nM 8.3 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 4.97 nM 8.3 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 11.4 nM 7.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 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 = 16.5 nM 7.78 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 16.5 nM 7.78 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 22.6 nM 7.65 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 22.6 nM 7.65 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 126.0 nM 6.9 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 126.0 nM 6.9 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine