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Compound Detail

CHEMBL273613

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Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273613
Phase Preclinical
Structure Type MOL
InChI Key HUUWRVJBRKRKHX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.12
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O5
MW 400.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.39

Activity Summary

IC50 4 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 5.92 5.5133 1200.0 3
Endothelin receptor type B
CHEMBL4631
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 1200.0 nM 5.92 Tested for antagonistic activity against Endothelin A receptor in the rabbit ren... 7731010
Endothelin receptor type B IC50 = 4500.0 nM 5.35 Tested for antagonistic activity against Endothelin B receptor in the rat cerebe... 7731010
Endothelin-1 receptor IC50 = 4900.0 nM 5.31 Antagonistic activity against human Endothelin A receptor expressed in LtK 7731010
Endothelin-1 receptor IC50 = 4900.0 nM 5.31 Binding affinity against human cloned endothelin A receptor expressed in LTK-cel... 9089328

Literature References

PubMed DOI Target Context # Activities
7731010 10.1021/jm00008a002 Endothelin-1 receptor 2
7731010 10.1021/jm00008a002 Endothelin receptor type B 2
9089328 10.1021/jm9606507 Endothelin-1 receptor 1
9089328 10.1021/jm9606507 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine