Detailed information for compound 1572686
Basic information
Technical information
- TDR Targets ID: 1572686
- Name: [2-[(4-carbamoylphenyl)amino]-2-oxoethyl] 3-[ (1,1-dioxo-1,2-benzothiazol-3-yl)amino]propan oate
- MW: 430.434 | Formula: C19H18N4O6S
-
H donors: 3
H acceptors: 5
LogP: 0.64
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(cc1)C(=O)N)COC(=O)CCNC1=NS(=O)(=O)c2c1cccc2
- InChi: 1S/C19H18N4O6S/c20-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-21-19-14-3-1-2-4-15(14)30(27,28)23-19/h1-8H,9-11H2,(H2,20,26)(H,21,23)(H,22,24)
- InChiKey: VNIUDNDOIJWLSC-UHFFFAOYSA-N
Network
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Synonyms
- [2-[(4-carbamoylphenyl)amino]-2-oxo-ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoate
- 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoic acid [2-[(4-carbamoylphenyl)amino]-2-oxoethyl] ester
- 3-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]propionic acid [2-[(4-carbamoylphenyl)amino]-2-keto-ethyl] ester
- [2-[(4-aminocarbonylphenyl)amino]-2-oxo-ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoate
- T5421858
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0694 | 0.0694 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.2916 | 0.2916 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.2916 | 0.2916 |
| Onchocerca volvulus | 0.0023 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0134 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0023 | 0 | 0.5 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.2916 | 0.2916 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0134 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0023 | 0 | 0.5 |
| Onchocerca volvulus | 0.0023 | 0 | 0.5 | |
| Echinococcus multilocularis | acetylcholinesterase | 0.0134 | 1 | 1 |
| Onchocerca volvulus | 0.0023 | 0 | 0.5 | |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.2916 | 0.2916 |
| Brugia malayi | Carboxylesterase family protein | 0.0134 | 1 | 1 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0023 | 0 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0694 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0694 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.2916 | 0.2916 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0694 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0694 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0134 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0694 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.2916 | 0.2916 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.2916 | 0.2916 |
| Onchocerca volvulus | 0.0023 | 0 | 0.5 | |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0694 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0694 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0134 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.2916 | 0.2916 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0134 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0694 | 0.0694 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0694 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0134 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.2916 | 0.2916 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0134 | 1 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.0134 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0134 | 1 | 1 |
| Onchocerca volvulus | 0.0023 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0336 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | 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: CHEMBL1893688
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.