Detailed information for compound 59336
Basic information
Technical information
- TDR Targets ID: 59336
- Name: 2-[[4-(phenylcarbamoylamino)phenyl]sulfonylam ino]acetic acid
- MW: 349.362 | Formula: C15H15N3O5S
-
H donors: 4
H acceptors: 5
LogP: 1.04
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)S(=O)(=O)NCC(=O)O
- InChi: 1S/C15H15N3O5S/c19-14(20)10-16-24(22,23)13-8-6-12(7-9-13)18-15(21)17-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,19,20)(H2,17,18,21)
- InChiKey: HNQAVERRSLLMAZ-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[4-[[anilino(oxo)methyl]amino]phenyl]sulfonylamino]acetic acid
- 2-[[4-(phenylcarbamoylamino)phenyl]sulfonylamino]ethanoic acid
- 2-[[4-[[oxo-(phenylamino)methyl]amino]phenyl]sulfonylamino]acetic acid
- NSC622280
- NCI60_006475
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Aldose reductase | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 0 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0038 | 0 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0038 | 0 | 0.5 |
| Mycobacterium ulcerans | thymidine phosphorylase | 0.8215 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0038 | 0 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Mycobacterium ulcerans | anthranilate phosphoribosyltransferase | 0.2319 | 0.2789 | 0.2789 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0 | 0.5 |
| Echinococcus multilocularis | thymidine phosphorylase | 0.8215 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0038 | 0 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 0 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Mycobacterium tuberculosis | Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) | 0.8215 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0038 | 0 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 0 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable anthranilate phosphoribosyltransferase TrpD | 0.2319 | 0.2789 | 0.2789 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 0 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Mycobacterium leprae | Probable anthranilate phosphoribosyltransferase TrpD | 0.2319 | 0.2789 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.5 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | = 2.75 uM | Inhibition of rat aldose reductase enzyme. | ChEMBL. | 3114491 |
| IC50 (binding) | = 2.75 uM | Inhibition of rat aldose reductase enzyme. | ChEMBL. | 3114491 |
| Inhibition (binding) | = 83 % | Inhibition of rat aldose reductase activity at 100 uM. | ChEMBL. | 3114491 |
| Inhibition (binding) | = 83 % | Inhibition of rat aldose reductase activity at 100 uM. | ChEMBL. | 3114491 |
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: CHEMBL40666
- PubChem: 360258
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.