Detailed information for compound 1696843
Basic information
Technical information
- TDR Targets ID: 1696843
- Name: 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl2,3-d ihydroindole-6-carbonyl]amino]benzoic acid
- MW: 486.925 | Formula: C23H19ClN2O6S
-
H donors: 2
H acceptors: 5
LogP: 3.62
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1S(=O)(=O)N1CCc2c1cc(cc2)C(=O)Nc1ccc(cc1)C(=O)O)Cl
- InChi: 1S/C23H19ClN2O6S/c1-32-20-9-6-17(24)13-21(20)33(30,31)26-11-10-14-2-3-16(12-19(14)26)22(27)25-18-7-4-15(5-8-18)23(28)29/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H,28,29)
- InChiKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Network
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Synonyms
- 4-[[1-(5-chloro-2-methoxy-phenyl)sulfonylindoline-6-carbonyl]amino]benzoic acid
- 4-[[[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-indolinyl]-oxomethyl]amino]benzoic acid
- 4-[[1-(5-chloro-2-methoxy-phenyl)sulfonyl-2,3-dihydroindol-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 |
| Homo sapiens | carnitine palmitoyltransferase 1A (liver) | Starlite/ChEMBL | References |
| Rattus norvegicus | Carnitine palmitoyltransferase 2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Carnitine palmitoyltransferase 1B | Starlite/ChEMBL | References |
| Homo sapiens | carnitine palmitoyltransferase 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | choline/Carnitine o-acyltransferase-like protein | 0.0489 | 0.4369 | 1 |
| Echinococcus granulosus | carnitine O palmitoyltransferase 1 liver | 0.0489 | 0.4369 | 1 |
| Echinococcus multilocularis | carnitine O palmitoyltransferase 1, liver | 0.0489 | 0.4369 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0693 | 1 | 1 |
| Trypanosoma brucei | carnitine O-palmitoyltransferase II, putative | 0.033 | 0 | 0.5 |
| Trypanosoma cruzi | choline/carnitine O-acyltransferase, putative | 0.0489 | 0.4369 | 1 |
| Trypanosoma cruzi | choline/carnitine O-acyltransferase, putative | 0.0489 | 0.4369 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.0206 uM | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | ChEMBL. | No reference |
| IC50 (binding) | = 0.021 uM | Inhibition of human CPT1A | ChEMBL. | 21504156 |
| IC50 (binding) | = 0.055 uM | Maximal inhibition of rat CPT1A | ChEMBL. | 21504156 |
| IC50 (binding) | = 0.055 uM | SUPPLEMENTARY | SUPPLEMENTARY. | No reference |
| IC50 (binding) | = 0.7395 uM | SUPPLEMENTARY | SUPPLEMENTARY. | No reference |
| IC50 (binding) | = 0.74 uM | Inhibition of human CPT2 | ChEMBL. | 21504156 |
| IC50 (functional) | = 1.09 uM | Cytotoxicity in human KB cells | ChEMBL. | 21504156 |
| IC50 (binding) | = 3.2 uM | Inhibition of rat CPT2 | ChEMBL. | 21504156 |
| IC50 (binding) | = 7.8215 uM | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 | ChEMBL. | No reference |
| IC50 (binding) | > 100 uM | Inhibition of human CPT1B | ChEMBL. | 21504156 |
| IC50 (binding) | > 100 uM | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 21504156 |
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: CHEMBL2216779
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.