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Compound Detail

CHEMBL4781207

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C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781207
Phase Preclinical
Structure Type MOL
InChI Key DNWIBFXHQBOSSU-UHFFFAOYSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.23
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.74
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 C22H25N5O2
MW 391.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.65

Activity Summary

IC50 14 meas. best 8.52
Kd 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 8.52 7.8533 3.0 6
Cyclin-dependent kinase 12
CHEMBL3559692
 Kd 7.6 7.4 25.0 2
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.54 7.0733 29.0 6
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.82 6.82 153.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 13 IC50 = 3.0 nM 8.52 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 3.0 nM 8.52 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 13 IC50 = 6.0 nM 8.22 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 6.0 nM 8.22 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 Kd = 25.0 nM 7.6 Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin)... -
Cyclin-dependent kinase 12 IC50 = 29.0 nM 7.54 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 29.0 nM 7.54 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 12 IC50 = 30.0 nM 7.52 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 30.0 nM 7.52 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 12 Kd = 63.0 nM 7.2 Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains w... -
Cyclin-dependent kinase 13 IC50 = 153.0 nM 6.82 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 7 IC50 = 153.0 nM 6.82 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 153.0 nM 6.82 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -
Cyclin-dependent kinase 13 IC50 = 153.0 nM 6.82 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 IC50 = 686.0 nM 6.16 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 686.0 nM 6.16 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -

Data from ChEMBL 36 via Core Engine