Detailed information for compound 370175
Basic information
Technical information
- Name: Unnamed compound
- MW: 277.299 | Formula: C12H11N3O3S
-
H donors: 2
H acceptors: 3
LogP: 1.91
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)N
- InChi: 1S/C12H11N3O3S/c13-19(17,18)12-7-3-10(4-8-12)15-14-9-1-5-11(16)6-2-9/h1-8,16H,(H2,13,17,18)/b15-14+
- InChiKey: IPPFWRRJWLCWGK-CCEZHUSRSA-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 XII | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase II | Starlite/ChEMBL | References |
| Homo sapiens | carbonic anhydrase IX | Starlite/ChEMBL | References |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase | References | |
| Homo sapiens | carbonic anhydrase VII | Starlite/ChEMBL | References |
| Mycobacterium tuberculosis | Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) | 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 |
|---|---|---|---|---|---|
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | carbonic anhydrase XII | 354 aa | 295 aa | 23.1 % |
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | carbonic anhydrase VII | 208 aa | 212 aa | 33.0 % |
| 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0362 | 0.2066 | 0.5 |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase | 0.1175 | 0.9459 | 1 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.0362 | 0.2066 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0362 | 0.2066 | 1 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0362 | 0.2066 | 0.5 |
| Onchocerca volvulus | Putative sulfate transporter | 0.0247 | 0.1022 | 0.5 |
| Mycobacterium tuberculosis | Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) | 0.0344 | 0.1911 | 0.0669 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1234 | 1 | 0.5 |
| Plasmodium falciparum | carbonic anhydrase | 0.0134 | 0 | 0.5 |
| Echinococcus granulosus | carbonic anhydrase II | 0.0362 | 0.2066 | 1 |
| Leishmania major | carbonic anhydrase-like protein | 0.0362 | 0.2066 | 0.5 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.0362 | 0.2066 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1234 | 1 | 0.5 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.0362 | 0.2066 | 1 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.0362 | 0.2066 | 0.5 |
| Onchocerca volvulus | 0.0247 | 0.1022 | 0.5 | |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0362 | 0.2066 | 1 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.0362 | 0.2066 | 1 |
| Mycobacterium leprae | Probable transmembrane transport protein | 0.0285 | 0.137 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0134 | 0 | 0.5 |
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.0362 | 0.2066 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.899 | 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) | -4.54 | 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) | -4.521 | 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) | -4.497 | 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) | -4.496 | 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) | -4.304 | 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) | -4.255 | 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) | -4.208 | 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) | -4.194 | 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) | -4.123 | 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 |
| IC50 (functional) | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte | ChEMBL. | 16814546 | |
| IC50 (functional) | 0 | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte | ChEMBL. | 16814546 |
| IC50 (functional) | > 100 uM | Inhibition of COX1 assessed as TBX2 production in human whole blood | ChEMBL. | 16814546 |
| IC50 (functional) | > 100 uM | Inhibition of COX1 assessed as TBX2 production in human whole blood | ChEMBL. | 16814546 |
| Ki (binding) | = 5 nM | Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay | ChEMBL. | 19773173 |
| Ki (binding) | = 6.4 nM | Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay | ChEMBL. | 19773173 |
| Ki (binding) | = 46 nM | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay | ChEMBL. | 24287559 |
| Ki (binding) | = 0.665 uM | Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay | ChEMBL. | 19651511 |
| Ki (binding) | = 9.27 uM | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay | ChEMBL. | 19651511 |
| Ki (binding) | = 12.4 uM | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay | ChEMBL. | 19651511 |
| Selectivity index (functional) | Selectivity index, IC50 for COX1/IC50 for COX2 in human whole blood | ChEMBL. | 16814546 | |
| Selectivity index (functional) | 0 | Selectivity index, IC50 for COX1/IC50 for COX2 in human whole blood | ChEMBL. | 16814546 |
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: CHEMBL379206
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.