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Compound Detail

CHEMBL3895019

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NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895019
Phase Preclinical
Structure Type MOL
InChI Key OCDCHSRUIPIZPX-MNOVXSKESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
-0.27
ALogP
6
HBA
3
HBD
159.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N4O7S
MW 384.37
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL1641350
 IC50 8.15 8.15 7.0 1
Beta-lactamase
CHEMBL1641358
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 7.0 nM 8.15 Spectrophotometric Assay: Enzyme activities were measured in the presence of the... -
Beta-lactamase IC50 = 30.0 nM 7.52 Spectrophotometric Assay: Enzyme activities were measured in the presence of the... -

Data from ChEMBL 36 via Core Engine