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Compound Detail

CHEMBL5933703

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CNCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6(C)CC6)c5c4)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5933703
Phase Preclinical
Structure Type MOL
InChI Key SAKHMWHBWMDUMO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
4.31
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30F2N8
MW 504.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.00

Activity Summary

IC50 14 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.89 8.89 1.3 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.82 8.82 1.5 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.7 7.7 20.0 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.54 7.54 28.5 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.37 7.37 42.3 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.6 6.6 250.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.26 6.26 547.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 6 IC50 = 1.28 nM 8.89 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.28 nM 8.89 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4 IC50 = 1.51 nM 8.82 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.51 nM 8.82 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 20.0 nM 7.7 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 20.0 nM 7.7 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 28.5 nM 7.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 28.5 nM 7.54 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 42.3 nM 7.37 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 42.3 nM 7.37 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 250.0 nM 6.6 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 250.0 nM 6.6 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 547.0 nM 6.26 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 547.0 nM 6.26 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine