Detailed information for compound 1923586

Basic information

Technical information
  • TDR Targets ID: 1923586
  • Name: 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(t rifluoromethyl)2,3-dihydro-1,4-benzoxazine-6- carbonyl]amino]benzoic acid
  • MW: 570.922 | Formula: C24H18ClF3N2O7S
  • H donors: 2 H acceptors: 5 LogP: 4.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOc2c1cc(cc2C(F)(F)F)C(=O)Nc1ccc(cc1)C(=O)O)Cl
  • InChi: 1S/C24H18ClF3N2O7S/c1-36-19-7-4-15(25)12-20(19)38(34,35)30-8-9-37-21-17(24(26,27)28)10-14(11-18(21)30)22(31)29-16-5-2-13(3-6-16)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,29,31)(H,32,33)
  • InChiKey: ZJXIUZJUNQDBEH-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[[4-(5-chloro-2-methoxy-phenyl)sulfonyl-8-(trifluoromethyl)2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
  • 4-[[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-oxomethyl]amino]benzoic acid
  • 4-[[4-(5-chloro-2-methoxy-phenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbonylamino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Carnitine palmitoyltransferase 1A Starlite/ChEMBL No references
Rattus norvegicus Carnitine palmitoyltransferase 2 Starlite/ChEMBL No references
Homo sapiens carnitine palmitoyltransferase 2 Starlite/ChEMBL No references
Homo sapiens carnitine palmitoyltransferase 1A (liver) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver Get druggable targets OG5_129191 All targets in OG5_129191
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative Get druggable targets OG5_129191 All targets in OG5_129191
Trypanosoma congolense carnitine O-palmitoyltransferase II, putative Get druggable targets OG5_129195 All targets in OG5_129195
Candida albicans similar to mitochondrial outer carnitine acetyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative Get druggable targets OG5_129195 All targets in OG5_129195
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania mexicana choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania braziliensis carnitine palmitoyltransferase-like protein Get druggable targets OG5_129195 All targets in OG5_129195
Leishmania donovani choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania mexicana carnitine palmitoyltransferase-like protein Get druggable targets OG5_129195 All targets in OG5_129195
Candida albicans N terminus of outer carnitine acetyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative Get druggable targets OG5_129195 All targets in OG5_129195
Brugia malayi Choline/Carnitine o-acyltransferase family protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania major carnitine palmitoyltransferase-like protein Get druggable targets OG5_129195 All targets in OG5_129195
Leishmania major choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Echinococcus granulosus carnitine O palmitoyltransferase 2 Get druggable targets OG5_129195 All targets in OG5_129195
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania infantum carnitine palmitoyltransferase-like protein Get druggable targets OG5_129195 All targets in OG5_129195
Leishmania braziliensis choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Echinococcus multilocularis carnitine O palmitoyltransferase 2 Get druggable targets OG5_129195 All targets in OG5_129195
Loa Loa (eye worm) choline/Carnitine O-acyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129191 All targets in OG5_129191
Brugia malayi Choline/Carnitine o-acyltransferase family protein Get druggable targets OG5_129195 All targets in OG5_129195
Candida albicans similar to mitochondrial outer carnitine acetyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Leishmania infantum choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Candida albicans N terminus of outer carnitine acetyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Candida albicans C terminus of mitochondrial carnitine acetyltransferase Get druggable targets OG5_129195 All targets in OG5_129195
Leishmania donovani carnitine palmitoyltransferase-like protein Get druggable targets OG5_129195 All targets in OG5_129195
Trypanosoma brucei gambiense carnitine O-palmitoyltransferase II, putative Get druggable targets OG5_129195 All targets in OG5_129195

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Choline acetyltransferase Carnitine palmitoyltransferase 2   658 aa 698 aa 26.8 %
Trypanosoma brucei carnitine O-palmitoyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 609 aa 23.5 %
Trypanosoma brucei gambiense carnitine O-palmitoyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 609 aa 23.5 %
Brugia malayi Choline/Carnitine o-acyltransferase family protein Carnitine palmitoyltransferase 2   658 aa 613 aa 28.2 %
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver Carnitine palmitoyltransferase 2   658 aa 549 aa 25.0 %
Trypanosoma cruzi hypothetical protein, conserved Carnitine palmitoyltransferase 2   658 aa 644 aa 23.6 %
Candida albicans similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase Carnitine palmitoyltransferase 1A   773 aa 645 aa 25.6 %
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform Carnitine palmitoyltransferase 2   658 aa 619 aa 26.7 %
Leishmania infantum choline/Carnitine o-acyltransferase-like protein Carnitine palmitoyltransferase 2   658 aa 692 aa 26.3 %
Candida albicans similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase Carnitine palmitoyltransferase 1A   773 aa 645 aa 25.6 %
Trypanosoma brucei carnitine O-acetyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 621 aa 31.6 %
Trypanosoma cruzi hypothetical protein, conserved Carnitine palmitoyltransferase 2   658 aa 645 aa 23.3 %
Trypanosoma brucei carnitine O-acetyltransferase, putative carnitine palmitoyltransferase 2 658 aa 629 aa 30.7 %
Leishmania mexicana choline/Carnitine o-acyltransferase-like protein Carnitine palmitoyltransferase 2   658 aa 694 aa 25.6 %
Leishmania braziliensis choline/Carnitine o-acyltransferase-like protein Carnitine palmitoyltransferase 2   658 aa 673 aa 25.9 %
Echinococcus granulosus choline O acetyltransferase Carnitine palmitoyltransferase 2   658 aa 669 aa 28.3 %
Onchocerca volvulus Vesicular acetylcholine transporter homolog Carnitine palmitoyltransferase 2   658 aa 638 aa 25.4 %
Brugia malayi Choline/Carnitine o-acyltransferase family protein Carnitine palmitoyltransferase 2   658 aa 621 aa 26.6 %
Echinococcus multilocularis choline O acetyltransferase Carnitine palmitoyltransferase 2   658 aa 669 aa 28.4 %
Schistosoma japonicum ko:K00623 choline O-acetyltransferase [EC2.3.1.6], putative Carnitine palmitoyltransferase 2   658 aa 661 aa 26.9 %
Trypanosoma congolense carnitine O-palmitoyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 603 aa 23.9 %
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 620 aa 30.2 %
Loa Loa (eye worm) hypothetical protein Carnitine palmitoyltransferase 2   658 aa 613 aa 23.0 %
Onchocerca volvulus Carnitine palmitoyltransferase 1A   773 aa 758 aa 43.8 %
Leishmania major choline/Carnitine o-acyltransferase-like protein Carnitine palmitoyltransferase 2   658 aa 692 aa 26.2 %
Trypanosoma cruzi carnitine O-acetyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 631 aa 30.4 %
Leishmania donovani choline/Carnitine o-acyltransferase-like protein Carnitine palmitoyltransferase 2   658 aa 692 aa 26.3 %
Trypanosoma brucei gambiense carnitine O-acetyltransferase, putative Carnitine palmitoyltransferase 2   658 aa 630 aa 31.7 %
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver Carnitine palmitoyltransferase 2   658 aa 553 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.5302 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0532 0.0463 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0328 0.0054 1
Loa Loa (eye worm) hypothetical protein 0.0532 0.0463 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0328 0.0054 1
Toxoplasma gondii cathepsin CPC1 0.5302 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.5302 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.5302 1 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0328 0.0054 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.5302 1 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0301 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.329 0.5977 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.5302 1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0328 0.0054 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0328 0.0054 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.5302 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0771 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform ChEMBL. No reference
IC50 (binding) = 0.1562 uM SUPPLEMENTARY SUPPLEMENTARY. No reference
IC50 (binding) = 2.3168 uM SUPPLEMENTARY SUPPLEMENTARY. No reference
IC50 (binding) = 5.2306 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 ChEMBL. No reference
IC50 (binding) > 100 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform 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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