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Compound Detail

CHEMBL3138557

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N#Cc1cccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138557
Phase Preclinical
Structure Type MOL
InChI Key HBFHAMGVEXDJCX-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.28
ALogP
5
HBA
1
HBD
87.0
PSA (Ų)
0.85
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 C18H16N2O3S
MW 340.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.14

Activity Summary

EC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 5.23 5.06 5888.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 5888.44 nM 5.23 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 12882.5 nM 4.89 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