Detailed information for compound 1125300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.752 | Formula: C15H15ClN3O+
  • H donors: 1 H acceptors: 2 LogP: 2.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[C@]1(O)C[n+]2c(N1C1CC1)nccc2
  • InChi: 1S/C15H15ClN3O/c16-12-4-2-11(3-5-12)15(20)10-18-9-1-8-17-14(18)19(15)13-6-7-13/h1-5,8-9,13,20H,6-7,10H2/q+1/t15-/m1/s1
  • InChiKey: JXHPQYJNFDZNQO-OAHLLOKOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0243 0.0546
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.2467 0.2279
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.4457 0.4318
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.2467 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0243 0.0546
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0243 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.4457 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.4457 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.2467 0.2279
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0243 0.0546
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.2467 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.2467 0.8218
Loa Loa (eye worm) hypothetical protein 0.0026 0.4457 0.4318
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.2467 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.2467 0.2279
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.2467 0.5535
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0243 0.0546
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.2467 0.2279
Brugia malayi Isocitrate dehydrogenase 0.0018 0.2467 0.2279
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 1 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.4457 0.4318
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.4457 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0243 0.0546
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.4457 1
Onchocerca volvulus 0.0026 0.4457 1
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.2949 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.2467 0.5277
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2706 0.6071
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0243 0.0546
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.2467 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0243 0.0546
Mycobacterium ulcerans hypothetical protein 0.0026 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2949 0.2773
Brugia malayi AMP-binding enzyme family protein 0.0026 0.4457 0.4318
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0243 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.2949 0.2773
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0243 0.0546
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.2467 0.2279
Loa Loa (eye worm) hypothetical protein 0.002 0.2949 0.2773
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2706 0.6071
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2706 0.6071
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.4457 0.4318
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.4457 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.2949 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.4457 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.4457 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2949 0.2773
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.4457 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.2467 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2949 0.2773
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.2467 0.8218
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.2949 0.6421
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.2467 0.2279
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.4457 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0243 0.0546
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.2467 0.2279
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 1 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.4457 0.4318
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0243 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.2467 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.4457 1
Brugia malayi isocitrate dehydrogenase 0.0018 0.2467 0.2279
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.4457 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.2467 0.2279
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0243 0.0546
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.2949 0.6617
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.2706 0.6071
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.2949 0.5

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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