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Compound Detail

CHEMBL215375

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CC[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 CHEMBL215375
Phase Preclinical
Structure Type MOL
InChI Key UTHUTBNOTJCXJO-ZIAGYGMSSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.2
MW (Da)
3.56
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.81
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 C18H15BrFNO4
MW 408.22
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.23

Activity Summary

EC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 7.72 6.4343 19.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 2, Kir6.2 EC50 = 19.05 nM 7.72 Activity against pig bladder KATP channel opening assessed as ability to relax s... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 95.5 nM 7.02 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 169.82 nM 6.77 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 281.84 nM 6.55 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 489.78 nM 6.31 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 2951.21 nM 5.53 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 7244.36 nM 5.14 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 17

Data from ChEMBL 36 via Core Engine