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Compound Detail

CHEMBL93000

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Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93000
Phase Preclinical
Structure Type MOL
InChI Key VSWAQUAOGPJGRX-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
6.01
ALogP
5
HBA
2
HBD
84.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4S
MW 448.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.91

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
9667964 10.1021/jm9707131 Endothelin-1 receptor 1
9667964 10.1021/jm9707131 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine