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Compound Detail

CHEMBL4792293

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C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792293
Phase Preclinical
Structure Type MOL
InChI Key NHAPVTICMSFRIR-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.97
ALogP
3
HBA
2
HBD
78.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN4O2
MW 408.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 12 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 8.24 7.41 5.8 4
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 8.05 7.2 9.0 4
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.06 5.65 880.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 13 IC50 = 5.8 nM 8.24 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 5.8 nM 8.24 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 IC50 = 9.0 nM 8.05 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 9.0 nM 8.05 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 13 IC50 = 260.0 nM 6.58 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 260.0 nM 6.58 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 IC50 = 445.0 nM 6.35 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 445.0 nM 6.35 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 7 IC50 = 880.0 nM 6.06 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 880.0 nM 6.06 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -
Cyclin-dependent kinase 7 IC50 = 5760.0 nM 5.24 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 5760.0 nM 5.24 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -

Data from ChEMBL 36 via Core Engine