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Compound Detail

CHEMBL472962

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CCCCCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472962
Phase Preclinical
Structure Type MOL
InChI Key SROZFJNBWIWEOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.36
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3O4S
MW 391.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 180.0 nM 6.75 Vasorelaxant potency in isolated potassium (K(+)-depolarized rabbit thoracic aor... 2329573

Literature References

PubMed DOI Target Context # Activities
18339456 10.1016/j.ejmech.2008.01.038 Brugia malayi 2
2329573 10.1021/jm00167a035 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine