Detailed information for compound 1589973
Basic information
Technical information
- TDR Targets ID: 1589973
- Name: (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-pheny lacetic acid
- MW: 336.32 | Formula: C14H12N2O6S
-
H donors: 2
H acceptors: 6
LogP: 2.01
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
- InChi: 1S/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18)/t13-/m0/s1
- InChiKey: VMUUBYKWPNNGRO-ZDUSSCGKSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenyl-acetic acid
- (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenyl-ethanoic acid
- NSC626936
- NCI60_008528
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 |
|---|---|---|---|---|
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 0.4193 | 0.1555 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.005 | 0.8682 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.005 | 0.8682 | 1 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus granulosus | methionyl aminopeptidase 1 M24 family | 0.0054 | 1 | 1 |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0036 | 0.3367 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Plasmodium vivax | methionine aminopeptidase 1b, putative | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.005 | 0.8682 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | methionyl aminopeptidase 1 (M24 family) | 0.0054 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Trypanosoma brucei | methionine aminopeptidase, putative | 0.0054 | 1 | 1 |
| Plasmodium falciparum | methionine aminopeptidase 1b, putative | 0.0054 | 1 | 1 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0036 | 0.3367 | 0.8029 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Schistosoma mansoni | pol-related | 0.0038 | 0.4193 | 0.1555 |
| Trypanosoma brucei | metallo-peptidase, Clan MG, Family M24 | 0.005 | 0.8682 | 0.773 |
| Mycobacterium ulcerans | oxidoreductase | 0.0038 | 0.4193 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Loa Loa (eye worm) | methionine aminopeptidase type I | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.005 | 0.8682 | 0.773 |
| Echinococcus granulosus | methionyl aminopeptidase 2 | 0.005 | 0.8682 | 0.8682 |
| Trypanosoma brucei | methionine aminopeptidase 2, putative | 0.005 | 0.8682 | 0.773 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus granulosus | hypothetical protein | 0.0038 | 0.4193 | 0.4193 |
| Giardia lamblia | Methionine aminopeptidase | 0.005 | 0.8682 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.005 | 0.8682 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 0.4193 | 0.1555 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Toxoplasma gondii | methionine aminopeptidase | 0.0054 | 1 | 1 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.005 | 0.8682 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.005 | 0.8682 | 0.773 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 0.4193 | 1 |
| Echinococcus multilocularis | methionyl aminopeptidase 1 (M24 family) | 0.0036 | 0.3367 | 0.3367 |
| Leishmania major | methionine aminopeptidase 2, putative | 0.005 | 0.8682 | 0.773 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0036 | 0.3367 | 0.8029 |
| Brugia malayi | initiation factor 2-associated protein. | 0.005 | 0.8682 | 0.773 |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0036 | 0.3367 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.005 | 0.8682 | 0.8682 |
| Trypanosoma brucei | methionine aminopeptidase, type I, putative | 0.0054 | 1 | 1 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.005 | 0.8682 | 0.8012 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.005 | 0.8682 | 0.8012 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.005 | 0.8682 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0038 | 0.4193 | 1 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0036 | 0.3367 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 0.4193 | 0.1246 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.005 | 0.8682 | 0.773 |
| Trypanosoma brucei | metallo- peptidase, Clan MG, Family M24 | 0.0054 | 1 | 1 |
| Leishmania major | methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 | 0.0054 | 1 | 1 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.005 | 0.8682 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.4193 | 0.4193 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.4193 | 0.4193 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.005 | 0.8682 | 0.8012 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.4193 | 0.4193 |
Activities
| Activity type | Activity value | Assay description | Source | 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 ACHN 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 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 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 |
| IC50 (binding) | = 8.6 uM | Inhibitory concentration of the compound against aldose reductase obtained from rat lens | ChEMBL. | 2491890 |
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: CHEMBL1907773
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.