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Compound Detail

CHEMBL5911327

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

Basic Information

ChEMBL ID CHEMBL5911327
Phase Preclinical
Structure Type MOL
InChI Key UVMVCEDKKHGTIW-UHFFFAOYSA-N
7
Targets
14
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)
0.35
QED
2
Ro5 Violations
7
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 -1.36

Activity Summary

IC50 14 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.94 8.94 1.2 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.81 8.81 1.6 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.64 7.64 22.8 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.54 7.54 28.5 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.44 7.44 36.5 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.39 7.39 40.3 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.66 6.66 218.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.16 nM 8.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.16 nM 8.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 1.56 nM 8.81 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.56 nM 8.81 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 22.8 nM 7.64 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 22.8 nM 7.64 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 28.5 nM 7.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 28.5 nM 7.54 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 36.5 nM 7.44 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 36.5 nM 7.44 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 40.3 nM 7.39 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 40.3 nM 7.39 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 218.0 nM 6.66 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 218.0 nM 6.66 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine