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Compound Detail

CHEMBL65925

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CC(C)Oc1ccc2c(c1)C(c1ccccc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65925
Phase Preclinical
Structure Type MOL
InChI Key RHLFGQPJHHGTED-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.22
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O6
MW 430.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL4566
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 3.0 nM 8.52 Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in... 11985472

Literature References

PubMed DOI Target Context # Activities
11985472 10.1021/jm010382z Endothelin-1 receptor 1
11985472 10.1021/jm010382z Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine