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Compound Detail

CHEMBL5205021

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O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205021
Phase Preclinical
Structure Type MOL
InChI Key OTBVANLVMXJNCT-LZJOCLMNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
0.20
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O6
MW 396.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.03

Activity Summary

EC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 5.3 5.19 5010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 5010.0 nM 5.3 Potentiation of vancomycin-induced antibacterial activity against methicillin re... 35777073
Staphylococcus aureus EC50 = 8290.0 nM 5.08 Potentiation of vancomycin-induced antibacterial activity against methicillin re... 35777073

Literature References

PubMed DOI Target Context # Activities
35777073 10.1021/acs.jmedchem.1c01039 Staphylococcus aureus 2

Data from ChEMBL 36 via Core Engine