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Compound Detail

CHEMBL5189881

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CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189881
Phase Preclinical
Structure Type MOL
InChI Key VBHGLWPMGRSASA-WCBMZHEXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
-0.18
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13NO6S
MW 287.29
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 990.0 nM 6.0 Inhibition of bacterial NDM-1 using CDC-1 as substrate incubated for 30 mins 35152091

Literature References

PubMed DOI Target Context # Activities
35152091 10.1016/j.ejmech.2022.114174 Unchecked 1

Data from ChEMBL 36 via Core Engine