Detailed information for compound 1923592
Basic information
Technical information
- Name: Unnamed compound
- MW: 584.018 | Formula: C23H22ClN3O9S2
-
H donors: 2
H acceptors: 6
LogP: 2.59
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: COCCN(S(=O)(=O)c1cc(Cl)ccc1OC)c1cc(cc2c1OCO2)C(=O)Nc1ncc(s1)CC(=O)O
- InChi: 1S/C23H22ClN3O9S2/c1-33-6-5-27(38(31,32)19-9-14(24)3-4-17(19)34-2)16-7-13(8-18-21(16)36-12-35-18)22(30)26-23-25-11-15(37-23)10-20(28)29/h3-4,7-9,11H,5-6,10,12H2,1-2H3,(H,28,29)(H,25,26,30)
- InChiKey: YLGDWVSYXDXFHA-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
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| 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 % |
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | choline/Carnitine o-acyltransferase-like protein | 0.0376 | 0.2137 | 0.5 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | 0.0427 | 0.3116 | 0.5 |
| Echinococcus multilocularis | carnitine O palmitoyltransferase 1, liver | 0.0376 | 0.2137 | 0.5 |
| Plasmodium vivax | dipeptidyl aminopeptidase 2, putative | 0.0427 | 0.3116 | 0.5 |
| Trypanosoma cruzi | choline/carnitine O-acyltransferase, putative | 0.0376 | 0.2137 | 0.5 |
| Giardia lamblia | Dipeptidyl-peptidase I precursor | 0.0427 | 0.3116 | 0.5 |
| Schistosoma mansoni | dipeptidyl-peptidase I (C01 family) | 0.0427 | 0.3116 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0265 | 0 | 0.5 |
| Toxoplasma gondii | preprocathepsin c precursor, putative | 0.0427 | 0.3116 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0785 | 1 | 0.5 |
| Toxoplasma gondii | cathepsin CPC1 | 0.0427 | 0.3116 | 0.5 |
| Echinococcus granulosus | carnitine O palmitoyltransferase 1 liver | 0.0376 | 0.2137 | 0.5 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 2 | 0.0427 | 0.3116 | 0.5 |
| Trypanosoma cruzi | choline/carnitine O-acyltransferase, putative | 0.0376 | 0.2137 | 0.5 |
| Plasmodium vivax | dipeptidyl aminopeptidase 1, putative | 0.0427 | 0.3116 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.1567 uM | SUPPLEMENTARY | SUPPLEMENTARY. | No reference |
| IC50 (binding) | = 0.3153 uM | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | ChEMBL. | No reference |
| IC50 (binding) | = 0.9144 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.
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
- ChEMBL: CHEMBL3431924
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.