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Compound Detail

CHEMBL426334

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

Basic Information

ChEMBL ID CHEMBL426334
Phase Preclinical
Structure Type MOL
InChI Key RSSKZVHNFBBSSO-WPPNPWJKSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.2
MW (Da)
3.17
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.79
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 C17H13BrFNO4
MW 394.20
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.35

Activity Summary

EC50 4 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 9.04 8.01 0.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 2, Kir6.2 EC50 = 0.912 nM 9.04 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 5.495 nM 8.26 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 35.48 nM 7.45 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 51.29 nM 7.29 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 8

Data from ChEMBL 36 via Core Engine