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Compound Detail

CHEMBL496574

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CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496574
Phase Preclinical
Structure Type MOL
InChI Key KQGTYXRWSIBDOZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
3.72
ALogP
8
HBA
3
HBD
114.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN5O4S
MW 433.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.13 6.115 741.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 741.0 nM 6.13 Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphor... 18851911
Ephrin type-B receptor 4 IC50 = 794.0 nM 6.1 Inhibition of EphB4 18851911

Literature References

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

Data from ChEMBL 36 via Core Engine