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Compound Detail

CHEMBL4778361

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C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778361
Phase Preclinical
Structure Type MOL
InChI Key AYGSWHUBBRQXAY-UHFFFAOYSA-N
3
Targets
17
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 -0.90

Activity Summary

IC50 16 meas. best 8.52
Kd 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 8.52 7.95 3.0 6
Cyclin-dependent kinase 12
CHEMBL3559692
 Kd 7.6 7.6 25.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.4 6.8067 40.0 6
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.89 5.83 1300.0 4

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 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
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 = 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 = 40.0 nM 7.4 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 12 IC50 = 40.0 nM 7.4 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 72.0 nM 7.14 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 72.0 nM 7.14 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 13 IC50 = 77.0 nM 7.11 Binding affinity to CDK13 (unknown origin) by TR-FRET assay -
Cyclin-dependent kinase 13 IC50 = 77.0 nM 7.11 Biochemical Assay for CDK13: LanthaScreen Eu Kinase Binding Assays are based on ... -
Cyclin-dependent kinase 7 IC50 = 1300.0 nM 5.89 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 1300.0 nM 5.89 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -
Cyclin-dependent kinase 12 IC50 = 1309.0 nM 5.88 Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... -
Cyclin-dependent kinase 12 IC50 = 1309.0 nM 5.88 Biochemical Assay for CDK12 (IC50 Determination): The inhibitory activity of the... -
Cyclin-dependent kinase 7 IC50 = 1710.0 nM 5.77 Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... -
Cyclin-dependent kinase 7 IC50 = 1710.0 nM 5.77 Biochemical Assay for CDK7: The inhibitory activity of the test compounds was as... -

Data from ChEMBL 36 via Core Engine