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Compound Detail

CHEMBL5836990

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

Basic Information

ChEMBL ID CHEMBL5836990
Phase Preclinical
Structure Type MOL
InChI Key HFKMNAUFISJBSK-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.45
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F2N7
MW 435.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 15 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.42 8.07 3.8 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.04 8.04 9.2 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 7.88 7.4167 13.2 3
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.77 7.2633 17.0 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.29 7.29 50.8 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.49 6.49 326.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 3.8 nM 8.42 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 3.8 nM 8.42 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 9.21 nM 8.04 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 9.21 nM 8.04 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 13.2 nM 7.88 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 13.2 nM 7.88 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 17.0 nM 7.77 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 17.0 nM 7.77 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4 IC50 = 42.3 nM 7.37 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 50.8 nM 7.29 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 50.8 nM 7.29 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 327.0 nM 6.49 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 326.0 nM 6.49 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 326.0 nM 6.49 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 558.0 nM 6.25 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -

Data from ChEMBL 36 via Core Engine