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Compound Detail

CHEMBL336630

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O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336630
Phase Preclinical
Structure Type MOL
InChI Key PSZBLGOZCKEZNR-RJUBDTSPSA-M
Parent Compound CHEMBL607575
Active Moiety CHEMBL607575
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
-1.46
ALogP
5
HBA
3
HBD
119.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N4NaO5S
MW 340.34
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL5031
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 3900.0 nM 5.41 Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase. 9767633

Literature References

PubMed DOI Target Context # Activities
9767633 10.1021/jm980023c Beta-lactamase 8
9767633 10.1021/jm980023c Unchecked 2
9767633 10.1021/jm980023c Escherichia coli 1

Data from ChEMBL 36 via Core Engine