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Compound Detail

CHEMBL3138587

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Cc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3138587
Phase Preclinical
Structure Type MOL
InChI Key ZJVVEZWDLTWEEH-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
3.32
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.66
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 C18H18INO3S
MW 455.32
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.91

Activity Summary

EC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 7.66 7.085 21.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 21.88 nM 7.66 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 309.03 nM 6.51 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