Detailed information for compound 226530
Basic information
Technical information
- Name: Unnamed compound
- MW: 269.683 | Formula: C15H8ClNO2
-
H donors: 1
H acceptors: 2
LogP: 4.54
Rotable bonds: 0
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc2c(c1)nc(c1c2oc2c1cccc2)O
- InChi: 1S/C15H8ClNO2/c16-8-5-6-9-11(7-8)17-15(18)13-10-3-1-2-4-12(10)19-14(9)13/h1-7H,(H,17,18)
- InChiKey: LTYSJPODDIRHDU-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 |
|---|---|---|---|
| Rattus norvegicus | Glutamate NMDA receptor | 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | AMP deaminase, putative | 0.252 | 0.4935 | 1 |
| Treponema pallidum | adenosine deaminase | 0.5075 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.5075 | 1 | 1 |
| Plasmodium vivax | adenosine deaminase, putative | 0.5075 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.5075 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.5075 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.5075 | 1 | 0.5 |
| Leishmania major | AMP deaminase, putative,adenosine monophosphate deaminase-like protein | 0.252 | 0.4935 | 0.1982 |
| Loa Loa (eye worm) | hypothetical protein | 0.1889 | 0.3683 | 0.283 |
| Echinococcus multilocularis | AMP deaminase 2 | 0.252 | 0.4935 | 0.4935 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.5075 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.3186 | 0.6254 | 0.5749 |
| Leishmania major | adenosine monophosphate deaminase, putative,AMP deaminase, putative | 0.252 | 0.4935 | 0.1982 |
| Loa Loa (eye worm) | hypothetical protein | 0.3186 | 0.6254 | 0.5749 |
| Leishmania major | AMP deaminase, putative,amp deaminase-like protein | 0.252 | 0.4935 | 0.1982 |
| Loa Loa (eye worm) | hypothetical protein | 0.5075 | 1 | 1 |
| Echinococcus multilocularis | adenosine deaminase | 0.5075 | 1 | 1 |
| Trypanosoma brucei | AMP deaminase, putative | 0.252 | 0.4935 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.5075 | 1 | 1 |
| Trypanosoma brucei | adenosine monophosphate deaminase, putative | 0.252 | 0.4935 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.3186 | 0.6254 | 0.5749 |
| Leishmania major | AMP deaminase, putative | 0.252 | 0.4935 | 0.1982 |
| Trypanosoma brucei | AMP deaminase, putative | 0.252 | 0.4935 | 0.5 |
| Trypanosoma cruzi | adenosine monophosphate deaminase, putative | 0.252 | 0.4935 | 1 |
| Trypanosoma brucei | AMP deaminase, putative | 0.252 | 0.4935 | 0.5 |
| Trypanosoma cruzi | adenosine monophosphate deaminase-like protein, putative | 0.252 | 0.4935 | 1 |
| Onchocerca volvulus | AMP deaminase 2 homolog | 0.252 | 0.4935 | 0.1982 |
| Schistosoma mansoni | adenosine deaminase | 0.5075 | 1 | 1 |
| Leishmania major | adenine aminohydrolase | 0.5075 | 1 | 1 |
| Echinococcus granulosus | adenosine deaminase | 0.5075 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.252 | 0.4935 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.5075 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.5075 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.252 | 0.4935 | 1 |
| Mycobacterium ulcerans | adenosine deaminase | 0.5075 | 1 | 0.5 |
| Plasmodium falciparum | adenosine deaminase | 0.5075 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.252 | 0.4935 | 1 |
| Echinococcus granulosus | AMP deaminase 2 | 0.252 | 0.4935 | 0.4935 |
| Schistosoma mansoni | adenosine deaminase-related | 0.5075 | 1 | 1 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.5075 | 1 | 1 |
| Loa Loa (eye worm) | AMP deaminase | 0.252 | 0.4935 | 0.4251 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.252 | 0.4935 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.3186 | 0.6254 | 0.5749 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0 | Anticonvulsant activity of compound was measured by the Number of rats protected / Number of rats tested at 20 mg/kg; 0/8 | ChEMBL. | 9406596 |
| HSAI (binding) | = 70 | Human serum albumin index was measured by retention time of the compound on an HPLC column containing human albumin | ChEMBL. | 9406596 |
| HSAI (binding) | = 70 | Human serum albumin index was measured by retention time of the compound on an HPLC column containing human albumin | ChEMBL. | 9406596 |
| IC50 (binding) | = 8340 nM | Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate receptor 1, determined by displacement of the glycine site antagonist [3H]L-689,560 from rat cortical membranes | ChEMBL. | 9406596 |
| IC50 (binding) | = 8340 nM | Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate receptor 1, determined by displacement of the glycine site antagonist [3H]L-689,560 from rat cortical membranes | ChEMBL. | 9406596 |
| logP (ADMET) | = 4.34 | Partition coefficient (logP) | ChEMBL. | 9406596 |
| PBI (binding) | = 28.5 | Protein binding index(PBI) reflects the relative displacement of [3H]-glycine from rat cortical membranes in the presence and absence of 0.2% human serum albumin | ChEMBL. | 9406596 |
| PBI (binding) | = 28.5 | Protein binding index(PBI) reflects the relative displacement of [3H]-glycine from rat cortical membranes in the presence and absence of 0.2% human serum albumin | ChEMBL. | 9406596 |
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: CHEMBL341030
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.