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Compound Detail

CHEMBL4456288

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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456288
Phase Preclinical
Structure Type MOL
InChI Key VGZZYWAKZYKCPI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.67
ALogP
9
HBA
1
HBD
125.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O5S
MW 507.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 1.4 nM 8.85 Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expresse... 27321813

Literature References

PubMed DOI Target Context # Activities
27321813 10.1016/j.bmcl.2016.06.014 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine