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Compound Detail

CHEMBL497195

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CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497195
Phase Preclinical
Structure Type MOL
InChI Key ISZCBHHDHSQMRQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
2.85
ALogP
9
HBA
3
HBD
145.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5O5S
MW 461.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.64 6.145 23.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 23.0 nM 7.64 Inhibition of EphB4 18851911
Ephrin type-B receptor 4 IC50 = 22200.0 nM 4.65 Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphor... 18851911

Literature References

PubMed DOI Target Context # Activities
18851911 10.1016/j.bmcl.2008.09.087 Ephrin type-B receptor 4 2

Data from ChEMBL 36 via Core Engine