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Compound Detail

CHEMBL3392286

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CSC1=NC(c2cccc(Cl)c2Cl)C(C(=O)OC(C)C)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392286
Phase Preclinical
Structure Type MOL
InChI Key IDQMXQYUUZGHDL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.3
MW (Da)
4.58
ALogP
5
HBA
1
HBD
50.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18Cl2N2O2S
MW 373.31
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 6.0 nM 8.22 Vasorelaxant potency in isolated potassium (K(+)-depolarized rabbit thoracic aor... 2329573

Literature References

PubMed DOI Target Context # Activities
2329573 10.1021/jm00167a035 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine