Detailed information for compound 1818798
Basic information
Technical information
- Name: Unnamed compound
- MW: 394.425 | Formula: C15H14N4O5S2
-
H donors: 1
H acceptors: 5
LogP: 1.32
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)/C(=c/1\sc(nn1c1ccc(cc1)S(=O)(=O)N)C(=O)C)/C#N
- InChi: 1S/C15H14N4O5S2/c1-3-24-15(21)12(8-16)14-19(18-13(25-14)9(2)20)10-4-6-11(7-5-10)26(17,22)23/h4-7H,3H2,1-2H3,(H2,17,22,23)/b14-12-
- InChiKey: PCLCSZFYIFWOIW-OWBHPGMISA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | carbonic anhydrase II | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | carbonic anhydrase II | 260 aa | 259 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.065 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.065 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.065 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.065 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.065 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.065 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.065 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0343 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.065 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.065 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.065 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.065 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.065 | 1 | 1 |
| Onchocerca volvulus | 0.065 | 1 | 1 | |
| Brugia malayi | nuclear receptor NHR-88 | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.065 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0343 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.065 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.065 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.065 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.065 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.065 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0343 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0343 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0343 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0343 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.065 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.065 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.065 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.065 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.065 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.065 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.065 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.065 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.065 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0343 | 0.1071 | 0.1071 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0343 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.065 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.065 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.065 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.065 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.065 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.065 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.065 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.065 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.065 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.065 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 5.4 nM | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay | ChEMBL. | 24332658 |
| Ki (binding) | = 27500 nM | Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay | ChEMBL. | 24332658 |
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: CHEMBL3098531
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.