Detailed information for compound 25020
Basic information
Technical information
- Name: Unnamed compound
- MW: 508.439 | Formula: C28H27Cl2N3O2
-
H donors: 1
H acceptors: 1
LogP: 6.22
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2c1c(Cl)ccc2)c1ccc(cc1)Cl
- InChi: 1S/C28H27Cl2N3O2/c1-35-25-8-3-2-7-24(25)32-15-17-33(18-16-32)26(34)14-13-21-27-22(30)5-4-6-23(27)31-28(21)19-9-11-20(29)12-10-19/h2-12,31H,13-18H2,1H3
- InChiKey: MFELBXLWBSDUFY-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 | tachykinin receptor 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04224 tachykinin receptor 3, putative | Get druggable targets OG5_137770 | All targets in OG5_137770 |
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 |
|---|---|---|---|---|
| Brugia malayi | Angiotensin-converting enzyme family protein | 0.0739 | 0.3902 | 1 |
| Mycobacterium leprae | PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) | 0.1764 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0113 | 0.0175 | 0.0448 |
| Brugia malayi | Matrixin family protein | 0.0296 | 0.1264 | 0.2922 |
| Loa Loa (eye worm) | angiotensin-converting enzyme family protein | 0.0739 | 0.3902 | 1 |
| Brugia malayi | Hemopexin family protein | 0.037 | 0.1707 | 0.411 |
| Trypanosoma cruzi | Peptide deformylase 2, putative | 0.0673 | 0.351 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.037 | 0.1707 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1264 | 0.3239 |
| Mycobacterium ulcerans | hydrolase | 0.036 | 0.1647 | 0.1499 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.1026 | 0.5608 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Trypanosoma brucei | Polypeptide deformylase 1 | 0.0673 | 0.351 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0113 | 0.0175 | 0.0448 |
| Plasmodium vivax | peptide deformylase, putative | 0.1764 | 1 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0666 | 0.3465 | 0.8881 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1264 | 0.3239 |
| Wolbachia endosymbiont of Brugia malayi | peptide deformylase | 0.1764 | 1 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0656 | 0.3406 | 0.8728 |
| Toxoplasma gondii | hypothetical protein | 0.1764 | 1 | 1 |
| Plasmodium falciparum | peptide deformylase | 0.1764 | 1 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0666 | 0.3465 | 0.8828 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Brugia malayi | Matrixin family protein | 0.0296 | 0.1264 | 0.2922 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Trypanosoma cruzi | polypeptide deformylase-like protein, putative | 0.0673 | 0.351 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0296 | 0.1264 | 0.2922 |
| Loa Loa (eye worm) | matrix metalloproteinase | 0.0296 | 0.1264 | 0.3239 |
| Mycobacterium tuberculosis | Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) | 0.1764 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Schistosoma mansoni | matrix metallopeptidase-9 (M10 family) | 0.0124 | 0.0244 | 0.0452 |
| Loa Loa (eye worm) | hypothetical protein | 0.0113 | 0.0175 | 0.0448 |
| Schistosoma mansoni | matrix metallopeptidase-7 (M10 family) | 0.0296 | 0.1264 | 0.7109 |
| Brugia malayi | Matrixin family protein | 0.0296 | 0.1264 | 0.2922 |
| Trypanosoma cruzi | polypeptide deformylase-like protein, putative | 0.0673 | 0.351 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1264 | 0.3239 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.0012 | 0.003 |
| Brugia malayi | Matrix metalloprotease, N-terminal domain containing protein | 0.036 | 0.1647 | 0.395 |
| Treponema pallidum | polypeptide deformylase (def) | 0.1764 | 1 | 0.5 |
| Trypanosoma cruzi | Peptide deformylase 2, putative | 0.0673 | 0.351 | 0.5 |
| Mycobacterium leprae | PROBABLE HYDROLASE | 0.036 | 0.1647 | 0.1499 |
| Leishmania major | polypeptide deformylase-like protein, putative | 0.0673 | 0.351 | 0.5 |
| Mycobacterium ulcerans | peptide deformylase | 0.1764 | 1 | 1 |
| Onchocerca volvulus | 0.037 | 0.1707 | 0.2067 | |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.1026 | 0.5608 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.036 | 0.1647 | 0.4221 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0656 | 0.3406 | 1 |
| Trypanosoma brucei | Peptide deformylase 2 | 0.0673 | 0.351 | 0.5 |
| Mycobacterium tuberculosis | Probable peptidoglycan hydrolase | 0.036 | 0.1647 | 0.1499 |
| Onchocerca volvulus | Matrilysin homolog | 0.0656 | 0.3406 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 950 nM | Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells | ChEMBL. | 11354384 |
| IC50 (binding) | = 950 nM | Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells | ChEMBL. | 11354384 |
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
No external resources registered for this compound
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.