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Compound Detail

CHEMBL3138607

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O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138607
Phase Preclinical
Structure Type MOL
InChI Key LHVKVMMIMWOYFR-HNNXBMFYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.31
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 C17H15BrFNO3S
MW 412.28
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.13

Activity Summary

EC50 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 7.64 7.09 22.9 5
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 6.8 6.8 158.5 1
Unchecked
CHEMBL612545
 EC50 6.37 6.37 426.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 22.91 nM 7.64 Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landr... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 22.91 nM 7.64 Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landr... 15163197
Sulfonylurea receptors; K-ATP channels EC50 = 123.03 nM 6.91 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 158.49 nM 6.8 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptors; K-ATP channels EC50 = 234.42 nM 6.63 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 234.42 nM 6.63 K-ATP activity in terms of stable twitch response through field-stimulated landr... 15163197
Unchecked EC50 = 426.58 nM 6.37 In vitro reduction in blood pressure relative to maximum achieved with the K-ATP... 15163197

Literature References

PubMed DOI Target Context # Activities
15163196 10.1021/jm030356w Sus scrofa 6
15163196 10.1021/jm030356w Sulfonylurea receptors; K-ATP channels 3
15163197 10.1021/jm030357o Unchecked 2
15163197 10.1021/jm030357o Sulfonylurea receptors; K-ATP channels 2
17154517 10.1021/jm060549u Sulfonylurea receptor 2, Kir6.2 2
15163196 10.1021/jm030356w Unchecked 1

Data from ChEMBL 36 via Core Engine