Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4778676

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778676
Phase Preclinical
Structure Type MOL
InChI Key KPCQQZMELPQBCN-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.84
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.76
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 C21H23N5O2
MW 377.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.80

Activity Summary

IC50 14 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 8.22 7.7933 6.0 6
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.5 7.0467 32.0 6
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.0 6.0 1010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 13 IC50 = 6.9 nM 8.16 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 6.9 nM 8.16 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 IC50 = 32.0 nM 7.5 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 32.0 nM 7.5 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 12 IC50 = 34.0 nM 7.47 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 34.0 nM 7.47 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 13 IC50 = 100.0 nM 7.0 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 100.0 nM 7.0 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 12 IC50 = 676.0 nM 6.17 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 676.0 nM 6.17 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 7 IC50 = 1010.0 nM 6.0 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 1010.0 nM 6.0 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -

Data from ChEMBL 36 via Core Engine