Detailed information for compound 212440

Basic information

Technical information
  • TDR Targets ID: 212440
  • Name: sodium (5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1- e]pyrazol-2-ylmethylidene)-7-oxo-4-thia-1-aza bicyclo[3.2.0]hept-2-ene-2-carboxylate
  • MW: 311.292 | Formula: C13H10N3NaO3S
  • H donors: 0 H acceptors: 4 LogP: 1.04 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1/C(=C/c2nn3c(c2)CCC3)/[C@@H]2N1C(=CS2)C(=O)[O-].[Na+]
  • InChi: 1S/C13H11N3O3S.Na/c17-11-9(12-16(11)10(6-20-12)13(18)19)5-7-4-8-2-1-3-15(8)14-7;/h4-6,12H,1-3H2,(H,18,19);/q;+1/p-1/b9-5-;/t12-;/m1./s1
  • InChiKey: QBQILPJCXWICHS-UHMJSIGJSA-M  

Network

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Synonyms

  • sodium (5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
  • sodium (5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylene)-7-keto-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacteroides fragilis Beta-lactamase type II Starlite/ChEMBL References
Escherichia coli Beta-lactamase TEM Starlite/ChEMBL References
Escherichia coli penicillin-binding protein Starlite/ChEMBL References
Enterobacter cloacae IMI-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans class a beta-lactamase, BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Mycobacterium tuberculosis Class a beta-lactamase BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Beta-lactamase type II   249 aa 253 aa 20.6 %
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 Beta-lactamase type II   249 aa 214 aa 19.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0043 0.0147 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0147 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0147 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0147 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0147 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0147 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0147 1
Brugia malayi beta-lactamase family protein 0.0043 0.0147 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0147 0.5
Onchocerca volvulus 0.0043 0.0147 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0147 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Onchocerca volvulus 0.0043 0.0147 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0147 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0147 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0147 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.848 0.8457
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0154 0.4073 0.3984
Mycobacterium ulcerans lipoprotein LpqF 0.0154 0.4073 0.3984
Trypanosoma brucei beta lactamase 0.0154 0.4073 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0147 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0147 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0147 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0147 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0147 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0147 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0321 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0147 1
Brugia malayi beta-lactamase 0.0043 0.0147 1
Trichomonas vaginalis esterase, putative 0.0043 0.0147 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0039 0 0.5
Onchocerca volvulus 0.0043 0.0147 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0154 0.4073 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 1 nM In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 2 nM In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 2 nM In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 14 nM In vitro inhibitory activity against Class B (CCRA) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 14 nM In vitro inhibitory activity against Class B (CCRA) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 50 nM In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases ChEMBL. 15214794
IC50 (binding) = 50 nM In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases ChEMBL. 15214794

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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