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Compound Detail

CHEMBL3138573

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O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138573
Phase Preclinical
Structure Type MOL
InChI Key SVGVJFUHAFQBJW-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.2
MW (Da)
2.16
ALogP
5
HBA
1
HBD
72.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrFNO4S
MW 414.25
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

EC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 8.3 7.735 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 5.012 nM 8.3 Evaluated for K-ATP activity in terms of membrane potential change, through guin... 15163197
Sulfonylurea receptors; K-ATP channels EC50 = 67.61 nM 7.17 K-ATP activity in terms of stable twitch response through field-stimulated landr... 15163197

Literature References

PubMed DOI Target Context # Activities
15163197 10.1021/jm030357o Sulfonylurea receptors; K-ATP channels 2

Data from ChEMBL 36 via Core Engine