Detailed information for compound 1565735
Basic information
Technical information
- Name: Unnamed compound
- MW: 280.275 | Formula: C12H9FN2O3S
-
H donors: 1
H acceptors: 4
LogP: 1.36
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)S(=O)(=O)NC(=O)c1ccncc1
- InChi: 1S/C12H9FN2O3S/c13-10-1-3-11(4-2-10)19(17,18)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)
- InChiKey: FZCHAKCBHFTEOS-UHFFFAOYSA-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 | prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) | Starlite/ChEMBL | References |
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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | methionine aminopeptidase MapB | 0.0085 | 1 | 0.5 |
| Plasmodium falciparum | methionine aminopeptidase 1a, putative | 0.0085 | 1 | 0.5 |
| Trypanosoma brucei | methionine aminopeptidase, putative | 0.0085 | 1 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 1 (M24 family) | 0.0085 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0032 | 0 | 0.5 |
| Plasmodium vivax | methionine aminopeptidase 1a, putative | 0.0085 | 1 | 0.5 |
| Mycobacterium ulcerans | methionine aminopeptidase | 0.0085 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0032 | 0 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0032 | 0 | 0.5 |
| Schistosoma mansoni | methionyl aminopeptidase 1 (M24 family) | 0.0085 | 1 | 1 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0085 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0032 | 0 | 0.5 |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0085 | 1 | 0.5 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapB (map) (peptidase M) | 0.0085 | 1 | 0.5 |
| Trypanosoma brucei | methionine aminopeptidase, type I, putative | 0.0085 | 1 | 0.5 |
| Plasmodium falciparum | methionine aminopeptidase 1b, putative | 0.0085 | 1 | 0.5 |
| Loa Loa (eye worm) | methionine aminopeptidase type I | 0.0085 | 1 | 1 |
| Leishmania major | methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 | 0.0085 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0085 | 1 | 0.5 |
| Plasmodium vivax | methionine aminopeptidase 1b, putative | 0.0085 | 1 | 0.5 |
| Onchocerca volvulus | 0.0032 | 0 | 0.5 | |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0085 | 1 | 0.5 |
| Schistosoma mansoni | methionyl aminopeptidase 1 (M24 family) | 0.0085 | 1 | 1 |
| Onchocerca volvulus | 0.0032 | 0 | 0.5 | |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0085 | 1 | 0.5 |
| Trypanosoma cruzi | metallo- peptidase, Clan MG, Family M24 | 0.0085 | 1 | 0.5 |
| Onchocerca volvulus | 0.0032 | 0 | 0.5 | |
| Toxoplasma gondii | methionine aminopeptidase | 0.0085 | 1 | 0.5 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) | 0.0085 | 1 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 1 (M24 family) | 0.0085 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0032 | 0 | 0.5 |
| Toxoplasma gondii | methionine aminopeptidase | 0.0085 | 1 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0032 | 0 | 0.5 |
| Toxoplasma gondii | methionine aminopeptidase, type i, putative | 0.0085 | 1 | 0.5 |
| Echinococcus granulosus | methionyl aminopeptidase 1 M24 family | 0.0085 | 1 | 1 |
| Trypanosoma brucei | metallo- peptidase, Clan MG, Family M24 | 0.0085 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0085 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 9.2 uM | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced PGE2 production | ChEMBL. | 22000948 |
| IC50 (binding) | = 12.1 uM | Inhibition of COX2 by chemiluminescent enzyme assay | ChEMBL. | 22000948 |
| IC50 (functional) | = 12.4 uM | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT colorimetric assay | ChEMBL. | 22000948 |
| IC50 (functional) | = 13.8 uM | Antiproliferative activity against mouse B16F10 cells after 48 hrs by MTT colorimetric assay | ChEMBL. | 22000948 |
| IC50 (functional) | = 13.9 uM | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT colorimetric assay | ChEMBL. | 22000948 |
| IC50 (binding) | > 50 uM | Inhibition of COX1 by chemiluminescent enzyme assay | ChEMBL. | 22000948 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 22000948 | |
| Homo sapiens | ChEMBL23 | 22000948 |
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: CHEMBL1916957
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.