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Compound Detail

CHEMBL498404

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CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498404
Phase Preclinical
Structure Type MOL
InChI Key GPZXMXXTXHYWJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

476.9
MW (Da)
2.82
ALogP
9
HBA
4
HBD
157.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN6O5S
MW 476.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 370.0 nM 6.43 Inhibition of EphB4 18851911

Literature References

PubMed DOI Target Context # Activities
18851911 10.1016/j.bmcl.2008.09.087 Ephrin type-B receptor 4 2
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine