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Compound Detail

CHEMBL515270

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CCOC(=O)C1=C(C)NC(SCc2ccccc2)=NC1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515270
Phase Preclinical
Structure Type MOL
InChI Key WBCZVFKMXNYNCA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.37
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.43
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 C21H21N3O4S
MW 411.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 190.0 nM 6.72 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