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Compound Detail

CHEMBL111204

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CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CCCC1=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111204
Phase Preclinical
Structure Type MOL
InChI Key ISUODBCGVIJVJJ-SFHVURJKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.3
MW (Da)
4.26
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrFN2O3
MW 449.32
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

EC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.27 6.145 537.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 537.03 nM 6.27 Evaluated for K-ATP activity in terms of membrane potential change, through guin... 15163197
Sulfonylurea receptors; K-ATP channels EC50 = 954.99 nM 6.02 K-ATP activity in terms of stable twitch response through field-stimulated landr... 15163197

Literature References

PubMed DOI Target Context # Activities
15163197 10.1021/jm030357o Sulfonylurea receptors; K-ATP channels 2

Data from ChEMBL 36 via Core Engine