Detailed information for compound 1712011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.768 | Formula: C20H24Cl3NO4
  • H donors: 1 H acceptors: 2 LogP: 4.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC(Cl)Cl.COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC
  • InChi: 1S/C19H23NO4.CHCl3/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;2-1(3)4/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1
  • InChiKey: HGAHHAKJRLLQJL-VUIDNZEBSA-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
Brugia malayi AMP-binding enzyme family protein 0.0018 0.0179 0.0179
Schistosoma mansoni peptidase Clp (S14 family) 0.0055 0.1349 0.0847
Loa Loa (eye worm) hypothetical protein 0.0018 0.0179 0.0145
Brugia malayi MBOAT family protein 0.003 0.0548 0.0548
Leishmania major hypothetical protein, conserved 0.003 0.0548 1
Brugia malayi Hhat protein 0.003 0.0548 0.0548
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0178 0.5205 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 0.1319
Mycobacterium ulcerans acyl-CoA synthetase 0.0018 0.0179 0.0145
Brugia malayi AMP-binding enzyme family protein 0.0018 0.0179 0.0179
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0019 0.0207 0.0334
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0055 0.1349 0.1018
Loa Loa (eye worm) hypothetical protein 0.0018 0.0179 0.0145
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1114 0.1114
Treponema pallidum alginate O-acetylation protein (algI) 0.003 0.0548 0.2985
Loa Loa (eye worm) hypothetical protein 0.003 0.0548 0.0515
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0014 0.0035 0.0317
Brugia malayi MBOAT family protein 0.003 0.0548 0.0548
Mycobacterium ulcerans acyl-CoA synthetase 0.0018 0.0179 0.0145
Echinococcus granulosus peptidase Clp S14 family 0.0036 0.0749 0.0255
Toxoplasma gondii hypothetical protein 0.003 0.0548 0.0682
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1114 0.072
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.003 0.0548 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 0.2542
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1114 0.072
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0055 0.1349 0.1018
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0018 0.0179 0.0145
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0018 0.0179 0.0145
Toxoplasma gondii LsmAD domain-containing protein 0.0019 0.0216 0.0017
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0019 0.0207 0.0238
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0036 0.0749 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1114 0.072
Schistosoma mansoni hypothetical protein 0.028 0.8413 0.8321
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Brugia malayi MBOAT family protein 0.003 0.0548 0.0548
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0019 0.0207 0.0334
Loa Loa (eye worm) hhat protein 0.003 0.0548 0.0515
Trypanosoma cruzi glycerol uptake protein, putative 0.003 0.0548 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0036 0.0749 0.0255
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0178 0.5205 0.5921
Mycobacterium ulcerans glutaminase 0.033 1 1
Brugia malayi MBOAT family protein 0.003 0.0548 0.0548
Loa Loa (eye worm) MBOAT family protein 0.003 0.0548 0.0515
Onchocerca volvulus 0.003 0.0548 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1114 0.0599
Loa Loa (eye worm) hypothetical protein 0.003 0.0548 0.0515
Leishmania major glycerol uptake protein, putative 0.003 0.0548 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0178 0.5205 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.003 0.0548 0.0515
Entamoeba histolytica hypothetical protein 0.003 0.0548 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0055 0.1349 0.2284
Leishmania major glycerol uptake protein, putative 0.003 0.0548 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0179 0.0145
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.003 0.0548 1
Loa Loa (eye worm) glutaminase 0.033 1 1
Trypanosoma brucei glycerol uptake protein, putative 0.003 0.0548 1
Brugia malayi hypothetical protein 0.0019 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.003 0.0548 0.0515
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 0.1319
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1114 0.0599
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0036 0.0749 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1114 0.0599
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 1
Leishmania major glycerol uptake protein, putative 0.003 0.0548 1
Entamoeba histolytica hypothetical protein, conserved 0.003 0.0548 1
Brugia malayi Probable ClpP-like protease 0.0055 0.1349 0.1349
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0216 0.035
Loa Loa (eye worm) hhat protein 0.003 0.0548 0.0515
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0178 0.5205 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0216 0.0181
Brugia malayi AMP-binding enzyme family protein 0.0018 0.0179 0.0179
Trypanosoma cruzi glycerol uptake protein, putative 0.003 0.0548 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 0.5
Trypanosoma cruzi GUP1, putative 0.003 0.0548 1
Echinococcus granulosus geminin 0.028 0.8413 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0018 0.0179 0.0145
Loa Loa (eye worm) hypothetical protein 0.0018 0.0179 0.0145
Leishmania major glycerol uptake protein, putative 0.003 0.0548 1
Loa Loa (eye worm) MBOAT family protein 0.003 0.0548 0.0515
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0179 0.2279
Trypanosoma cruzi glycerol uptake protein, putative 0.003 0.0548 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.4264 0.4244
Brugia malayi diacylglycerol acyltransferase 0.0178 0.5205 0.5205
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Trypanosoma cruzi GUP1, putative 0.003 0.0548 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0178 0.5205 0.5921
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0018 0.0179 0.0145
Plasmodium vivax ataxin-2 like protein, putative 0.0019 0.0216 0.035
Loa Loa (eye worm) MBOAT family protein 0.003 0.0548 0.0515
Schistosoma mansoni hypothetical protein 0.028 0.8413 0.8321
Echinococcus multilocularis geminin 0.028 0.8413 1
Brugia malayi MBOAT family protein 0.003 0.0548 0.0548
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0178 0.5205 0.4927
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0178 0.5205 0.5188
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0179 0.0145
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0055 0.1349 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0036 0.0749 0.4869
Schistosoma mansoni glutaminase 0.033 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0018 0.0179 0.2279
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1114 0.1083
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0055 0.1349 0.2542
Leishmania major glycerol uptake protein, putative 0.003 0.0548 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 1
Trypanosoma brucei glycerol uptake protein, putative 0.003 0.0548 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.003 0.0548 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1114 0.072
Loa Loa (eye worm) hypothetical protein 0.0055 0.1349 0.1319
Leishmania major hypothetical protein, conserved 0.0019 0.0216 0.0981
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0055 0.1349 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0055 0.1349 0.2284
Entamoeba histolytica vacuolar protein sorting 26 0.003 0.0548 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0216 0.035
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0178 0.5205 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0548 0.0515

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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