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Compound Detail

CHEMBL4781668

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C=CC(=O)N1CCN(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781668
Phase Preclinical
Structure Type MOL
InChI Key CWBMWTYSPAYUDZ-HNNXBMFYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.86
ALogP
4
HBA
2
HBD
81.3
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 C22H27N5O2
MW 393.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 10 meas. best 7.93
Kd 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 7.93 7.0475 11.7 4
Cyclin-dependent kinase 12
CHEMBL3559692
 Kd 7.6 7.4 25.0 2
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 6.62 6.49 238.0 3
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.63 5.4533 2322.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 13 IC50 = 11.7 nM 7.93 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 11.7 nM 7.93 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 Kd = 63.0 nM 7.2 Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains w... -
Cyclin-dependent kinase 13 IC50 = 81.0 nM 7.09 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 12 IC50 = 238.0 nM 6.62 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 238.0 nM 6.62 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 12 IC50 = 590.0 nM 6.23 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 7 IC50 = 2322.0 nM 5.63 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 2322.0 nM 5.63 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -
Cyclin-dependent kinase 13 IC50 = 5810.0 nM 5.24 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 7 IC50 = 7960.0 nM 5.1 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -

Data from ChEMBL 36 via Core Engine