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Compound Detail

CHEMBL3112742

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O=C(N[C@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112742
Phase Preclinical
Structure Type MOL
InChI Key DGAUUFHQTQVNOS-YIZRAAEISA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
-1.53
ALogP
6
HBA
3
HBD
128.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18N4O6S
MW 334.35
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.48

Activity Summary

IC50 3 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.85 6.1633 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 140.0 nM 6.85 Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibiti... 24433862
Unchecked IC50 = 410.0 nM 6.39 Inhibition of beta-lactamase KPC-2 in Klebsiella pneumoniae assessed as inhibiti... 24433862
Unchecked IC50 = 5600.0 nM 5.25 Inhibition of beta-lactamase AmpC in Acinetobacter baumannii assessed as inhibit... 24433862

Literature References

PubMed DOI Target Context # Activities
24433862 10.1016/j.bmcl.2013.12.101 Unchecked 6
24433862 10.1016/j.bmcl.2013.12.101 Beta-lactamase 1

Data from ChEMBL 36 via Core Engine