Detailed information for compound 1631453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.793 | Formula: C18H18ClNO3
  • H donors: 2 H acceptors: 3 LogP: 0.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CC(=O)c1ccccc1Cl)N[C@H](c1ccccc1)C
  • InChi: 1S/C18H18ClNO3/c1-12(13-7-3-2-4-8-13)20-16(18(22)23)11-17(21)14-9-5-6-10-15(14)19/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
  • InChiKey: SPELZRHAASKTIW-HKALDPMFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans naphthoate synthase Get druggable targets OG5_134385 All targets in OG5_134385
Mycobacterium leprae PROBABLE NAPHTHOATE SYNTHASE MENB (DIHYDROXYNAPHTHOIC ACID SYNTHETASE) (DHNA SYNTHETASE) Get druggable targets OG5_134385 All targets in OG5_134385
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) Get druggable targets OG5_134385 All targets in OG5_134385
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0657 0.3747 0.1378
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0657 0.3747 0.1378
Loa Loa (eye worm) hypothetical protein 0.1157 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1157 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0657 0.3747 0.1378
Mycobacterium leprae PROBABLE NAPHTHOATE SYNTHASE MENB (DIHYDROXYNAPHTHOIC ACID SYNTHETASE) (DHNA SYNTHETASE) 0.0357 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.1092 0.9195 0.8713
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.1157 1 1
Loa Loa (eye worm) hypothetical protein 0.0657 0.3747 0.1378
Leishmania major developmentally regulated phosphoprotein-like protein 0.1157 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0657 0.3747 1
Mycobacterium ulcerans naphthoate synthase 0.0357 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1157 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.1157 1 1
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0357 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0657 0.3747 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0657 0.3747 0.1378
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.1157 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.1157 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.1092 0.9195 0.8713
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0469 0.1397 0.2551

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.4 uM Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE preincubated for 1 hr ChEMBL. 22267981
IC50 (binding) > 120 uM Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE ChEMBL. 22267981
MIC (functional) = 50 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 5 to 7 days under anaerobic condition by microplate dilution assay ChEMBL. 22267981

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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