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Compound Detail

CHEMBL20168

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Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20168
Phase Preclinical
Structure Type MOL
InChI Key ZKAHRYLIFLDFJH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.62
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O6S2
MW 434.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 8.48 8.48 3.3 2
Endothelin receptor type B
CHEMBL1785
 IC50 4.46 4.46 34300.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 7.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 3.3 nM 8.48 Inhibitory concentration was determined against selective Endothelin A receptor 11312921
Endothelin-1 receptor IC50 = 3.3 nM 8.48 In vitro inhibition of endothelin binding to human Endothelin A receptor using [... 9171878
Endothelin receptor type B IC50 = 34300.0 nM 4.46 In vitro inhibition of endothelin binding to human Endothelin B receptor using [... 9171878

Literature References

PubMed DOI Target Context # Activities
9171878 10.1021/jm9700068 Rattus norvegicus 2
11312921 10.1021/jm000349x Endothelin-1 receptor 1
11312921 10.1021/jm000349x Endothelin receptor, ET-A/ET-B 1
11312921 10.1021/jm000349x ADMET 1
9171878 10.1021/jm9700068 Endothelin-1 receptor 1
9171878 10.1021/jm9700068 Endothelin receptor type B 1
9171878 10.1021/jm9700068 ADMET 1

Data from ChEMBL 36 via Core Engine