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Compound Detail

CHEMBL2381498

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CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381498
Phase Preclinical
Structure Type MOL
InChI Key SPWPRKCVBWKSCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.7
MW (Da)
4.93
ALogP
5
HBA
0
HBD
57.7
PSA (Ų)
0.59
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 C23H34N2O3S2
MW 450.67
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 794.33 nM 6.1 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847

Literature References

PubMed DOI Target Context # Activities
23662847 10.1021/jm400435a Aorta 4

Data from ChEMBL 36 via Core Engine