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Compound Detail

CHEMBL3392277

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CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N=C(SCCN(C)C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392277
Phase Preclinical
Structure Type MOL
InChI Key UTWUFSNHYLOFDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.12
ALogP
8
HBA
1
HBD
97.1
PSA (Ų)
0.42
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 C19H26N4O4S
MW 406.51
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 1200.0 nM 5.92 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