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Compound Detail

CHEMBL214561

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CC[C@@H]1CC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214561
Phase Preclinical
Structure Type MOL
InChI Key XAUORIVWBCJWGF-JDNHERCYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
4.22
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrFNO3
MW 406.25
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.42

Activity Summary

EC50 1 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 8.93 8.93 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 2, Kir6.2 EC50 = 1.175 nM 8.93 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517

Literature References

PubMed DOI Target Context # Activities
17154517 10.1021/jm060549u Sulfonylurea receptor 2, Kir6.2 2

Data from ChEMBL 36 via Core Engine