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Compound Detail

CHEMBL4165168

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C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165168
Phase Preclinical
Structure Type MOL
InChI Key DLWKJDJQRZWKCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
5.13
ALogP
3
HBA
3
HBD
83.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O2
MW 386.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.87 6.87 133.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 133.73 nM 6.87 Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay 29102175

Literature References

PubMed DOI Target Context # Activities
29102175 10.1016/j.ejmech.2017.10.030 Vascular endothelial growth factor receptor 2 1
29102175 10.1016/j.ejmech.2017.10.030 Ephrin type-B receptor 4 1
29102175 10.1016/j.ejmech.2017.10.030 Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine