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Compound Detail

CHEMBL3138548

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Cc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138548
Phase Preclinical
Structure Type MOL
InChI Key OOQCGFZXCNEKBX-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
3.48
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.77
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 C18H18BrNO3S
MW 408.32
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

EC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.96 6.85 109.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 109.65 nM 6.96 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 181.97 nM 6.74 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 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