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Compound Detail

CHEMBL5178290

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COC(=O)Nc1ccc2c(c1)C(=Cc1ccc(Br)cc1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178290
Phase Preclinical
Structure Type MOL
InChI Key LJYMLFHPHBZRMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.2
MW (Da)
4.12
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13BrN2O3
MW 373.21
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.16 4.16 68910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 68910.0 nM 4.16 Inhibition of yeast alpha-glucosidase 34780899

Literature References

PubMed DOI Target Context # Activities
34780899 10.1016/j.bmcl.2021.128449 Unchecked 2

Data from ChEMBL 36 via Core Engine