Detailed information for compound 83303
Basic information
Technical information
- TDR Targets ID: 83303
- Name: 2-(diethylcarbamothioylsulfanylsulfonyl)benzo ic acid
- MW: 333.447 | Formula: C12H15NO4S3
-
H donors: 1
H acceptors: 4
LogP: 2.25
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(C(=S)SS(=O)(=O)c1ccccc1C(=O)O)CC
- InChi: 1S/C12H15NO4S3/c1-3-13(4-2)12(18)19-20(16,17)10-8-6-5-7-9(10)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)
- InChiKey: VTOARZRCEHQXJY-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[diethylamino(thioxo)methyl]thio]sulfonylbenzoic acid
- 2-(diethylthiocarbamoylthio)sulfonylbenzoic acid
- 2-[(diethylamino-thioxomethyl)thio]sulfonylbenzoic acid
- AIDS153077
- Benzoic acid, 2-[[[(diethylamino)thioxomethyl]thio]sulfonyl]-
- AIDS-153077
- NCI60_035411
- NSC699008
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | Metazoa galactosyltransferase | 0.0181 | 1 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0158 | 0.6956 | 0.6956 |
| Echinococcus multilocularis | Metazoa galactosyltransferase | 0.0181 | 1 | 1 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0158 | 0.6956 | 0.5 |
| Loa Loa (eye worm) | galactosyltransferase | 0.0181 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
| Echinococcus multilocularis | Ribosomal protein L34a | 0.0134 | 0.3741 | 0.3741 |
| Schistosoma mansoni | beta-14-galactosyltransferase | 0.0181 | 1 | 1 |
| Brugia malayi | thymidylate synthase | 0.0158 | 0.6956 | 0.6956 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.6956 |
| Echinococcus granulosus | Ribosomal protein L34a | 0.0134 | 0.3741 | 0.3741 |
| Echinococcus multilocularis | thymidylate synthase | 0.0158 | 0.6956 | 0.6956 |
| Schistosoma mansoni | beta-14-galactosyltransferase | 0.0181 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
| Echinococcus granulosus | thymidylate synthase | 0.0158 | 0.6956 | 0.6956 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0158 | 0.6956 | 0.5 |
| Onchocerca volvulus | 0.0158 | 0.6956 | 1 | |
| Echinococcus multilocularis | Metazoa galactosyltransferase | 0.0153 | 0.6307 | 0.6307 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0158 | 0.6956 | 0.5 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0158 | 0.6956 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.931 | 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) | -4.217 | 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) | -4.15 | 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) | -4.027 | 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) | -4.023 | 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 MDA-N Breast 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 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 DU-145 Prostate 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) | 0 uM | Invitro growth inhibition of compound was determined against MOLT-4 cell lines of Leukemia; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | Invitro growth inhibition of compound was determined against K-562 cell lines of Leukemia; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against RPMI-8226 cell lines of Leukemia; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against HCC-2998 cell lines of colon cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against HCT-116 cell lines of colon cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against KM12 cell lines of colon cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against SF-539 cell lines of CNS cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against TK-10 cell lines of Renal cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against SN12C cell lines of Renal cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against NCI/ADR-RES cell lines of Breast cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against Hs 578.T cell lines of Breast cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against MDA-MB-435 cell lines of Breast cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | 0 uM | In vitro growth inhibition of compound was determined against BT-549 cell lines of Breast cancer; NT means Not tested | ChEMBL. | 10969992 |
| GI50 (functional) | = 1.2 uM | In vitro growth inhibition of compound was determined against NCI-H522 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | = 1.2 uM | In vitro growth inhibition of compound was determined against NCI-H522 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | = 1.4 uM | Invitro growth inhibition of compound was determined against HL-60(TB) cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 1.4 uM | Invitro growth inhibition of compound was determined against HL-60(TB) cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 3.6 uM | Invitro growth inhibition of compound was determined against SR cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 3.6 uM | Invitro growth inhibition of compound was determined against SR cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 6.5 uM | In vitro growth inhibition of compound was determined against A549/ATCC cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | = 6.5 uM | In vitro growth inhibition of compound was determined against A549/ATCC cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | = 37 uM | In vitro growth inhibition of compound was determined against SK-MEL-5 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | = 37 uM | In vitro growth inhibition of compound was determined against SK-MEL-5 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | = 82 uM | In vitro growth inhibition of compound was determined against CCRF-CEM cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 82 uM | In vitro growth inhibition of compound was determined against CCRF-CEM cell lines of Leukemia | ChEMBL. | 10969992 |
| GI50 (functional) | = 91 uM | In vitro growth inhibition of compound was determined against MALME-3M cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | = 91 uM | In vitro growth inhibition of compound was determined against MALME-3M cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HOP-62 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HOP-92 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against NCI-H226 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against COLO-205 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HCT-15 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HT-29 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SW-620 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SF-268 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SF-295 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SNB-75 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against U251 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against LOX IMVI cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against M14 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against UACC-257 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SK-MEL-28 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against IGROVI cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-4 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-3 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-8 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against 768-0 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against ACHN cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against CAKI-1 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against RXF393 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against UO-31 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against PC-3 cell lines of Prostate cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against DU-145 cell lines of Prostate cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MCF-7 cell lines of Breast cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MDA-MB-231/ATCC cell lines of Breast cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MDA-Ncell lines of Breast cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HOP-62 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HOP-92 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against NCI-H226 cell lines of non-small cell lung cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against COLO-205 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HCT-15 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against HT-29 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SW-620 cell lines of colon cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SF-268 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SF-295 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SNB-75 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against U251 cell lines of CNS cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against LOX IMVI cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against M14 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against UACC-257 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against SK-MEL-28 cell lines of Melanoma | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against IGROVI cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-4 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-3 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against OVCAR-8 cell lines of Ovarian cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against 768-0 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against ACHN cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against CAKI-1 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against RXF393 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against UO-31 cell lines of Renal cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against PC-3 cell lines of Prostate cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against DU-145 cell lines of Prostate cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MCF-7 cell lines of Breast cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MDA-MB-231/ATCC cell lines of Breast cancer | ChEMBL. | 10969992 |
| GI50 (functional) | > 100 uM | In vitro growth inhibition of compound was determined against MDA-Ncell lines of Breast cancer | ChEMBL. | 10969992 |
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
- PubChem: 394915
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.