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Compound Detail

CHEMBL5784667

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

Basic Information

ChEMBL ID CHEMBL5784667
Phase Preclinical
Structure Type MOL
InChI Key SSIOYGMEKCPFAV-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
4.63
ALogP
8
HBA
1
HBD
92.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F2N8O
MW 534.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.51 8.51 3.1 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.24 8.24 5.8 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.98 7.98 10.5 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.24 7.24 57.9 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.06 7.06 86.7 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.01 6.01 978.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 3.08 nM 8.51 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 3.08 nM 8.51 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 5.78 nM 8.24 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 5.78 nM 8.24 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 10.5 nM 7.98 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 10.5 nM 7.98 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 57.9 nM 7.24 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 57.9 nM 7.24 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 86.7 nM 7.06 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 86.7 nM 7.06 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 978.0 nM 6.01 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 978.0 nM 6.01 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine