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Compound Detail

CHEMBL121924

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C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121924
Phase Preclinical
Structure Type MOL
InChI Key FLJHRLKNTNHFFK-OROVUUJTSA-M
Parent Compound CHEMBL1205612
Active Moiety CHEMBL1205612
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
0.29
ALogP
5
HBA
1
HBD
104.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N2NaO5S
MW 344.32
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.01

Activity Summary

IC50 14 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 5.4825 92.0 4
Beta-lactamase
CHEMBL1255130
 IC50 6.0 6.0 1000.0 1
Beta-lactamase
CHEMBL5633
 IC50 5.64 5.64 2300.0 1
Penicillin-binding protein 4
CHEMBL2549
 IC50 4.82 4.82 15000.0 1
Beta-lactamase
CHEMBL5031
 IC50 4.82 4.82 15000.0 1
Penicillin-binding protein 2
CHEMBL3825
 IC50 4.48 4.445 33000.0 2
Beta-lactamase
CHEMBL2026
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 92.0 nM 7.04 Compound was tested for inhibition of TEM-3, class A of beta-lactamases. 8809160
Beta-lactamase IC50 = 1000.0 nM 6.0 Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... 8809160
Beta-lactamase IC50 = 2300.0 nM 5.64 Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of B... 8809160
Unchecked IC50 = 4500.0 nM 5.35 Compound was tested for inhibition of Penicillin-binding protein 2x from Strepto... 8809160
Beta-lactamase IC50 = 15000.0 nM 4.82 Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... 8809160
Unchecked IC50 = 15000.0 nM 4.82 Compound was tested for inhibition of Penicillin-binding protein 1 from Staphylo... 8809160
Penicillin-binding protein 4 IC50 = 15000.0 nM 4.82 Compound was tested for inhibition of Penicillin-binding protein 4 from Staphylo... 8809160
Unchecked IC50 = 19000.0 nM 4.72 Compound was tested for inhibition of TEM-1, class A of beta-lactamases. 8809160
Penicillin-binding protein 2 IC50 = 33000.0 nM 4.48 Compound was tested for inhibition of 604 Cephalosporin resistant mutants of Pen... 8809160
Penicillin-binding protein 2 IC50 = 39000.0 nM 4.41 Compound was tested for inhibition of 503 Cephalosporin resistant mutants of Pen... 8809160
Beta-lactamase IC50 = 46000.0 nM 4.34 Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... 8809160

Literature References

PubMed DOI Target Context # Activities
8809160 10.1021/jm9601967 Unchecked 6
8809160 10.1021/jm9601967 Beta-lactamase 4
8809160 10.1021/jm9601967 Penicillin-binding protein 2 3
8809160 10.1021/jm9601967 Penicillin-binding protein 2b 2
8809160 10.1021/jm9601967 Enterobacter cloacae 1
8809160 10.1021/jm9601967 Citrobacter freundii 1
8809160 10.1021/jm9601967 Pseudomonas aeruginosa 1
8809160 10.1021/jm9601967 Penicillin-binding protein 1B 1
8809160 10.1021/jm9601967 Peptidoglycan D,D-transpeptidase MrdA 1
8809160 10.1021/jm9601967 Penicillin-binding protein 4 1

Data from ChEMBL 36 via Core Engine