Detailed information for compound 79967
Basic information
Technical information
- Name: Unnamed compound
- MW: 588.588 | Formula: C30H35Cl2N3O3S
-
H donors: 1
H acceptors: 2
LogP: 5.16
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: Clc1ccc(cc1Cl)COC[C@@H](CN1CCC2(CC1)CN(c1c2cccc1)S(=O)(=O)C)NCc1ccccc1
- InChi: 1S/C30H35Cl2N3O3S/c1-39(36,37)35-22-30(26-9-5-6-10-29(26)35)13-15-34(16-14-30)19-25(33-18-23-7-3-2-4-8-23)21-38-20-24-11-12-27(31)28(32)17-24/h2-12,17,25,33H,13-16,18-22H2,1H3/t25-/m1/s1
- InChiKey: ICAIEGHMXOMWIC-RUZDIDTESA-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 |
|---|---|---|---|---|
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.002 | 0.3745 | 0.1038 |
| Schistosoma mansoni | ap endonuclease | 0.002 | 0.3745 | 0.1038 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.0036 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.002 | 0.3745 | 0.1038 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.0036 | 1 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.002 | 0.3745 | 0.1038 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.5661 | 0.3064 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.0036 | 1 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.0036 | 1 | 1 |
| Plasmodium falciparum | pyruvate kinase | 0.0036 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.0036 | 1 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.0036 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0036 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0036 | 1 | 1 |
| Mycobacterium ulcerans | pyruvate kinase | 0.0036 | 1 | 1 |
| Giardia lamblia | Pyruvate kinase | 0.0036 | 1 | 1 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.0036 | 1 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.002 | 0.3745 | 0.1038 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0036 | 1 | 1 |
| Leishmania major | pyruvate kinase | 0.0036 | 1 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.002 | 0.3745 | 0.1038 |
| Plasmodium vivax | pyruvate kinase, putative | 0.0036 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0025 | 0.5661 | 0.3064 |
| Leishmania major | pyruvate kinase | 0.0036 | 1 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.002 | 0.3745 | 0.3745 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0036 | 1 | 0.5 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.0036 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0029 | 0.6979 | 0.5671 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0036 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0036 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0036 | 1 | 1 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.0036 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.002 | 0.3745 | 0.1038 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0036 | 1 | 0.5 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0036 | 1 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.0036 | 1 | 1 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0025 | 0.5661 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.002 | 0.3745 | 0.5 |
| Chlamydia trachomatis | pyruvate kinase | 0.0036 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.0036 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.002 | 0.3745 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.0036 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0036 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.002 | 0.3745 | 0.1038 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 170 nM | Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells | ChEMBL. | 9873445 |
| IC50 (binding) | = 170 nM | Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells | ChEMBL. | 9873445 |
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.