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Compound Detail

CHEMBL394384

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COc1cc(-c2cnc(N)c3c(-c4cccnc4)csc23)cc(OC)c1OC

Basic Information

ChEMBL ID CHEMBL394384
Phase Preclinical
Structure Type MOL
InChI Key UQHIIMRCULEXNT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.63
ALogP
7
HBA
1
HBD
79.5
PSA (Ų)
0.53
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 C21H19N3O3S
MW 393.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 3900.0 nM 5.41 Inhibition of human EphB4 by scintillation proximity method 17027260

Literature References

PubMed DOI Target Context # Activities
17027260 10.1016/j.bmcl.2006.09.050 Ephrin type-B receptor 4 1

Data from ChEMBL 36 via Core Engine