Detailed information for compound 1923555

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.942 | Formula: C22H21ClN4O8S
  • H donors: 2 H acceptors: 6 LogP: 2.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1S(=O)(=O)N(c1cc(cc2c1OCO2)C(=O)Nc1ccn(n1)CC(=O)O)CC)Cl
  • InChi: 1S/C22H21ClN4O8S/c1-3-27(36(31,32)18-10-14(23)4-5-16(18)33-2)15-8-13(9-17-21(15)35-12-34-17)22(30)24-19-6-7-26(25-19)11-20(28)29/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H,24,25,30)
  • InChiKey: XIIPVRRCXGPOCW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania donovani choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Echinococcus multilocularis 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
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania infantum choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania major choline/Carnitine o-acyltransferase-like protein 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Choline/Carnitine o-acyltransferase family protein Get druggable targets OG5_129191 All targets in OG5_129191

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Carnitine palmitoyltransferase 1A   773 aa 758 aa 43.8 %
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative carnitine palmitoyltransferase 1B (muscle) 738 aa 617 aa 28.0 %
Candida albicans similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase Carnitine palmitoyltransferase 1A   773 aa 645 aa 25.6 %
Candida albicans similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase Carnitine palmitoyltransferase 1A   773 aa 645 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0443 0.3302 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0275 0 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.0443 0.3302 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0443 0.3302 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0443 0.3302 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0443 0.3302 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0376 0.1979 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0376 0.1979 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0376 0.1979 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0376 0.1979 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0443 0.3302 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0376 0.1979 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0443 0.3302 0.5
Loa Loa (eye worm) hypothetical protein 0.0785 1 0.5
Toxoplasma gondii cathepsin CPC1 0.0443 0.3302 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3391 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform ChEMBL. No reference
IC50 (binding) = 0.6864 uM SUPPLEMENTARY SUPPLEMENTARY. No reference
IC50 (binding) = 1.3701 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform ChEMBL. No reference
IC50 (binding) > 100 uM SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 ChEMBL. No reference
IC50 (binding) > 100 uM SUPPLEMENTARY SUPPLEMENTARY. 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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