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Compound Detail

CHEMBL18626

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Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18626
Phase Preclinical
Structure Type MOL
InChI Key KMHLVJAMVJZVMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

479.0
MW (Da)
4.74
ALogP
7
HBA
2
HBD
125.1
PSA (Ų)
0.53
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 C20H19ClN4O4S2
MW 478.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.85 9.85 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 59900.0 ng.hr.mL-1 -
Cmax 87686.33 nM Rattus norvegicus
Cmax 87686.33 nM Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.14 nM 9.85 Inhibitory concentration was determined against selective Endothelin A receptor 11312921

Literature References

PubMed DOI Target Context # Activities
10579813 10.1021/jm9900063 Rattus norvegicus 2
15055997 10.1021/jm030528p Rattus norvegicus 1
11312921 10.1021/jm000349x Endothelin-1 receptor 1
11312921 10.1021/jm000349x Endothelin receptor, ET-A/ET-B 1
11312921 10.1021/jm000349x Rattus norvegicus 1
11312921 10.1021/jm000349x ADMET 1
10579813 10.1021/jm9900063 Endothelin-1 receptor 1
10579813 10.1021/jm9900063 Endothelin receptor, ET-A/ET-B 1
10579813 10.1021/jm9900063 No relevant target 1

Data from ChEMBL 36 via Core Engine