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Compound Detail

CHEMBL256725

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COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC

Basic Information

ChEMBL ID CHEMBL256725
Phase Preclinical
Structure Type MOL
InChI Key HMKLUOPMOJOUDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
4.37
ALogP
9
HBA
2
HBD
96.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4O5
MW 430.85
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 240.0 nM 6.62 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
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine