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Compound Detail

CHEMBL59819

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Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)OC(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59819
Phase Preclinical
Structure Type MOL
InChI Key LXAOXSSCLDXQCM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.0
MW (Da)
4.62
ALogP
8
HBA
2
HBD
127.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN3O6S2
MW 497.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.07

Activity Summary

IC50 1 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.96 9.96 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 118880.28 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.11 nM 9.96 Displacement of [125I]ET-1 from Endothelin A receptor 15055997

Literature References

PubMed DOI Target Context # Activities
15055997 10.1021/jm030528p Endothelin-1 receptor 2
15055997 10.1021/jm030528p Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine