Detailed information for compound 167877
Basic information
Technical information
- Name: Unnamed compound
- MW: 310.734 | Formula: C17H11ClN2O2
-
H donors: 0
H acceptors: 2
LogP: 4.07
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C
- InChi: 1S/C17H11ClN2O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,1H3
- InChiKey: MDCDQTYITMCZET-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 |
|---|---|---|---|
| Bos taurus | GABA-A receptor; anion channel | Starlite/ChEMBL | References |
| Ovis aries | Cyclooxygenase-2 | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | GABA-A receptor; anion channel | 555 aa | 583 aa | 25.4 % |
| Onchocerca volvulus | GABA-A receptor; anion channel | 555 aa | 466 aa | 31.3 % | |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | GABA-A receptor; anion channel | 555 aa | 578 aa | 25.8 % |
| Onchocerca volvulus | GABA-A receptor; anion channel | 555 aa | 516 aa | 25.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0048 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Onchocerca volvulus | 0.0048 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0048 | 1 | 1 |
| Onchocerca volvulus | 0.0048 | 1 | 1 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0048 | 1 | 1 |
| Onchocerca volvulus | 0.0048 | 1 | 1 | |
| Schistosoma mansoni | peroxidasin | 0.0048 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0048 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0048 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0048 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0048 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.75 uM | Inhibition of [3H]-flunitrazepam binding to benzodiazepine receptor in bovine brain membrane | ChEMBL. | 2826782 |
| IC50 (binding) | = 0.75 uM | Inhibition of [3H]-flunitrazepam binding to benzodiazepine receptor in bovine brain membrane | ChEMBL. | 2826782 |
| IC50 (binding) | = 2.43 uM | Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay | ChEMBL. | 25219899 |
| IC50 (binding) | > 30 uM | Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay | ChEMBL. | 25219899 |
| IC50 (functional) | = 83 uM | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | ChEMBL. | 23748152 |
| Inhibition (binding) | = 43.74 % | Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation at 10 uM incubated for 18 hrs by enzyme immunoassay | ChEMBL. | 25219899 |
| Inhibition (binding) | = 92.73 % | Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation at 10 uM incubated for 18 hrs by enzyme immunoassay | ChEMBL. | 25219899 |
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: CHEMBL103836
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.