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Compound Detail

CHEMBL404178

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CS(=O)(=O)c1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404178
Phase Preclinical
Structure Type MOL
InChI Key UPLMGYPCFPKZEU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
3.75
ALogP
8
HBA
2
HBD
102.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN4O4S
MW 418.86
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 41000.0 nM 4.39 Inhibition of EphB4 18434142

Literature References

PubMed DOI Target Context # Activities
18434142 10.1016/j.bmcl.2008.04.015 Ephrin type-B receptor 4 1

Data from ChEMBL 36 via Core Engine