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Compound Detail

CHEMBL3138611

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CC1(C)CCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138611
Phase Preclinical
Structure Type MOL
InChI Key NKNZKXYCCGPDKD-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
3.95
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.72
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 C19H19BrFNO3S
MW 440.33
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.43

Activity Summary

EC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.97 6.49 107.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 107.15 nM 6.97 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 977.24 nM 6.01 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