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Compound Detail

CHEMBL3138593

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O=C1CCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1(=O)=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138593
Phase Preclinical
Structure Type MOL
InChI Key NFCDLVCPEUPLTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.99
ALogP
7
HBA
1
HBD
106.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O5S2
MW 352.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

EC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.32 6.32 478.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 478.63 nM 6.32 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196

Literature References

PubMed DOI Target Context # Activities
15163196 10.1021/jm030356w Sulfonylurea receptors; K-ATP channels 2

Data from ChEMBL 36 via Core Engine