Detailed information for compound 54037
Basic information
Technical information
- TDR Targets ID: 54037
- Name: 3-ethyl-5-[2-(8-hydroxy-7,8-dihydro-4H-imidaz o[4,5-d][1,3]diazepin-3-yl)ethyl]benzoic acid
- MW: 328.366 | Formula: C17H20N4O3
-
H donors: 3
H acceptors: 4
LogP: 1.21
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1cc(CCn2cnc3c2NC=NCC3O)cc(c1)C(=O)O
- InChi: 1S/C17H20N4O3/c1-2-11-5-12(7-13(6-11)17(23)24)3-4-21-10-20-15-14(22)8-18-9-19-16(15)21/h5-7,9-10,14,22H,2-4,8H2,1H3,(H,18,19)(H,23,24)
- InChiKey: BSOIFFSIVBQRMZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-ethyl-5-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)ethyl]benzoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | Adenosine deaminase | 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 |
|---|---|---|---|---|---|
| Dictyostelium discoideum | adenosine deaminase-related growth factor | Adenosine deaminase | 363 aa | 299 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | adenosine deaminase | 0.0104 | 0.54 | 0.54 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | adenosine deaminase | 0.0104 | 0.54 | 0.54 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.0104 | 0.54 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | adenosine deaminase-related | 0.0104 | 0.54 | 0.54 |
| Onchocerca volvulus | 0.0132 | 1 | 1 | |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0132 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0104 | 0.54 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0132 | 1 | 1 |
| Plasmodium falciparum | adenosine deaminase | 0.0104 | 0.54 | 0.5 |
| Leishmania major | adenine aminohydrolase | 0.0104 | 0.54 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0132 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0132 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0132 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0132 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0132 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0132 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0132 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0132 | 1 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0104 | 0.54 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0132 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0132 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0132 | 1 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0104 | 0.54 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0132 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0104 | 0.54 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0132 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0132 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0104 | 0.54 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Plasmodium vivax | adenosine deaminase, putative | 0.0104 | 0.54 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0132 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0132 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0132 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0132 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0132 | 1 | 1 |
| Mycobacterium ulcerans | adenosine deaminase | 0.0104 | 0.54 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0132 | 1 | 1 |
| Brugia malayi | Adenosine/AMP deaminase family protein | 0.0104 | 0.54 | 0.54 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0132 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0104 | 0.54 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0132 | 1 | 1 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.0104 | 0.54 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0132 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | adenosine deaminase | 0.0104 | 0.54 | 0.54 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0132 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0132 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 0.54 | 0.54 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0132 | 1 | 1 |
| Treponema pallidum | adenosine deaminase | 0.0104 | 0.54 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.06 uM | Inhibitory activity against porcine heart Adenylate deaminase (AMPDA) | ChEMBL. | 10780907 |
| Ki (binding) | > 7.5 uM | Inhibitory activity against calf intestinal Adenosine deaminase (ADA) | ChEMBL. | 10780907 |
| Ki (binding) | > 7.5 uM | Inhibitory activity against calf intestinal Adenosine deaminase (ADA) | ChEMBL. | 10780907 |
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: CHEMBL39554
- PubChem: 10042142
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.