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Compound Detail

CHEMBL3138591

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O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)C1=C(CCS1(=O)=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138591
Phase Preclinical
Structure Type MOL
InChI Key XAUJNDIWLWYGRK-HNNXBMFYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.3
MW (Da)
2.88
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.74
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 C17H16BrNO4S
MW 410.29
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.24 5.465 575.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 575.44 nM 6.24 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 20417.38 nM 4.69 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