Detailed information for compound 1623685
Basic information
Technical information
- Name: Unnamed compound
- MW: 283.794 | Formula: C15H22ClNO2
-
H donors: 2
H acceptors: 2
LogP: 4.05
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCCC[C@](c1cccc(c1)Cl)(C(=O)N)O
- InChi: 1S/C15H22ClNO2/c1-2-3-4-5-6-10-15(19,14(17)18)12-8-7-9-13(16)11-12/h7-9,11,19H,2-6,10H2,1H3,(H2,17,18)/t15-/m0/s1
- InChiKey: YAKWOONSXDDYMF-HNNXBMFYSA-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 | sodium channel, voltage-gated, type V, alpha subunit | Starlite/ChEMBL | References |
| Homo sapiens | sodium channel, voltage-gated, type IX, alpha subunit | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 multilocularis | bromodomain containing 2 | 0.0425 | 1 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Schistosoma mansoni | brg-1 associated factor | 0.0362 | 0.8401 | 0.8401 |
| Onchocerca volvulus | 0.0129 | 0.2501 | 0.2977 | |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.0129 | 0.2501 | 1 |
| Echinococcus multilocularis | Nuclear pore complex protein Nup153 | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.019 | 0.4061 | 0.4061 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0425 | 1 | 1 |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.0129 | 0.2501 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Toxoplasma gondii | Zn-finger in Ran binding protein and others domain-containing protein | 0.0129 | 0.2501 | 0.2977 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 0.0451 | 0.0451 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus granulosus | ring and YY1 binding protein | 0.0129 | 0.2501 | 0.2501 |
| Entamoeba histolytica | ankyrin repeat protein, putative | 0.003 | 0.0000001849 | 0.00000045533 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Schistosoma mansoni | zinc finger protein | 0.0129 | 0.2501 | 0.2501 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Loa Loa (eye worm) | CBP-B | 0.0099 | 0.1742 | 0.1742 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Trichomonas vaginalis | bromodomain containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.0129 | 0.2501 | 1 |
| Schistosoma mansoni | fusion | 0.0129 | 0.2501 | 0.2501 |
| Plasmodium falciparum | bromodomain protein 1 | 0.003 | 0.0000001849 | 0.00000022009 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0362 | 0.8401 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0235 | 0.5182 | 0.5182 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Echinococcus granulosus | zinc finger protein Ran binding | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0362 | 0.8401 | 1 |
| Echinococcus multilocularis | Upstream activation factor subunit UAF30 | 0.0362 | 0.8401 | 0.8401 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Onchocerca volvulus | Ubiquitin thioesterase ZRANB1 homolog | 0.0129 | 0.2501 | 0.2977 |
| Trichomonas vaginalis | bromodomain-containing protein 4, brd4, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus multilocularis | ring and YY1 binding protein | 0.0129 | 0.2501 | 0.2501 |
| Plasmodium vivax | SWIB/MDM2 domain-containing protein, putative | 0.0362 | 0.8401 | 1 |
| Entamoeba histolytica | bromodomain-containing protein | 0.019 | 0.4061 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus multilocularis | Bromodomain containing protein | 0.019 | 0.4061 | 0.4061 |
| Echinococcus granulosus | Upstream activation factor subunit UAF30 | 0.0362 | 0.8401 | 0.8401 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Trypanosoma brucei | mitochondrial RNA binding complex 1 subunit | 0.0129 | 0.2501 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0362 | 0.8401 | 0.8401 |
| Schistosoma mansoni | hypothetical protein | 0.0362 | 0.8401 | 0.8401 |
| Schistosoma mansoni | TRABID protein (C64 family) | 0.0129 | 0.2501 | 0.2501 |
| Loa Loa (eye worm) | SWIB/MDM2 domain-containing protein | 0.0362 | 0.8401 | 0.8401 |
| Brugia malayi | Zn-finger in Ran binding protein and others containing protein | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0265 | 0.5939 | 0.5939 |
| Chlamydia trachomatis | DNA topoisomerase I | 0.0362 | 0.8401 | 0.5 |
| Chlamydia trachomatis | SWIB complex protein | 0.0362 | 0.8401 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0161 | 0.3304 | 0.3304 |
| Echinococcus granulosus | voltage gated sodium channel Nav1 alpha subunit | 0.0105 | 0.1894 | 0.1894 |
| Trichomonas vaginalis | histone acetyltransferase gcn5, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus granulosus | CREB binding protein | 0.0091 | 0.1542 | 0.1542 |
| Brugia malayi | TAZ zinc finger family protein | 0.013 | 0.2528 | 0.2528 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Brugia malayi | YY1-associated factor 2 | 0.0129 | 0.2501 | 0.2501 |
| Echinococcus granulosus | Zinc finger RanBP2 type | 0.0129 | 0.2501 | 0.2501 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Echinococcus granulosus | sodium channel protein | 0.0105 | 0.1894 | 0.1894 |
| Echinococcus multilocularis | sodium channel protein | 0.0105 | 0.1894 | 0.1894 |
| Brugia malayi | brahma associated protein 60 kDa | 0.0362 | 0.8401 | 0.8401 |
| Plasmodium vivax | hypothetical protein, conserved | 0.003 | 0.0000001849 | 0.00000022009 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.0129 | 0.2501 | 1 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.0129 | 0.2501 | 1 |
| Schistosoma mansoni | CREB-binding protein 2 | 0.013 | 0.2528 | 0.2528 |
| Brugia malayi | Zn-finger in Ran binding protein and others containing protein | 0.0129 | 0.2501 | 0.2501 |
| Toxoplasma gondii | bromodomain-containing protein | 0.003 | 0.0000001849 | 0.00000022009 |
| Echinococcus granulosus | Nuclear pore complex protein Nup153 | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus granulosus | bromodomain containing 2 | 0.0425 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0265 | 0.5939 | 0.5939 |
| Onchocerca volvulus | 0.0129 | 0.2501 | 0.2977 | |
| Toxoplasma gondii | SWIB/MDM2 domain-containing protein | 0.0362 | 0.8401 | 1 |
| Echinococcus granulosus | CREB binding protein | 0.013 | 0.2528 | 0.2528 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0362 | 0.8401 | 1 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.0129 | 0.2501 | 1 |
| Onchocerca volvulus | 0.019 | 0.4061 | 0.4834 | |
| Brugia malayi | Zn-finger in Ran binding protein and others containing protein | 0.0129 | 0.2501 | 0.2501 |
| Loa Loa (eye worm) | brahma associated protein | 0.0362 | 0.8401 | 0.8401 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus multilocularis | CREB binding protein | 0.0098 | 0.1719 | 0.1719 |
| Echinococcus granulosus | SWI:SNF matrix associated | 0.0362 | 0.8401 | 0.8401 |
| Schistosoma mansoni | CREB-binding protein 1 (SmCBP1) | 0.013 | 0.2528 | 0.2528 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Onchocerca volvulus | 0.0129 | 0.2501 | 0.2977 | |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Echinococcus multilocularis | Zinc finger, RanBP2 type | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain containing protein, putative | 0.0265 | 0.5939 | 0.5939 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0265 | 0.5939 | 0.5939 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.0129 | 0.2501 | 1 |
| Brugia malayi | Zn-finger in Ran binding protein and others containing protein | 0.0129 | 0.2501 | 0.2501 |
| Toxoplasma gondii | ran binding protein | 0.0129 | 0.2501 | 0.2977 |
| Onchocerca volvulus | 0.0129 | 0.2501 | 0.2977 | |
| Schistosoma mansoni | RNA binding protein | 0.0129 | 0.2501 | 0.2501 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0362 | 0.8401 | 0.8401 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0362 | 0.8401 | 0.8401 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Loa Loa (eye worm) | bromodomain containing protein | 0.019 | 0.4061 | 0.4061 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Giardia lamblia | Kinase, putative | 0.019 | 0.4061 | 1 |
| Schistosoma mansoni | bromodomain-containing protein 3 brd3 | 0.0425 | 1 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0425 | 1 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0265 | 0.5939 | 0.5939 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Trypanosoma brucei | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.0129 | 0.2501 | 1 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0362 | 0.8401 | 0.8401 |
| Brugia malayi | brahma associated protein 60 kDa | 0.0362 | 0.8401 | 0.8401 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Leishmania major | calcium channel protein, putative,ion transporter, putative | 0.0105 | 0.1894 | 0.7572 |
| Loa Loa (eye worm) | hypothetical protein | 0.0129 | 0.2501 | 0.2501 |
| Echinococcus multilocularis | zinc finger protein Ran binding | 0.0129 | 0.2501 | 0.2501 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Toxoplasma gondii | bromodomain-containing protein | 0.019 | 0.4061 | 0.4834 |
| Onchocerca volvulus | 0.0362 | 0.8401 | 1 | |
| Toxoplasma gondii | DNA topoisomerase domain-containing protein | 0.0362 | 0.8401 | 1 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0362 | 0.8401 | 0.8401 |
| Entamoeba histolytica | bromodomain-containing protein | 0.019 | 0.4061 | 1 |
| Brugia malayi | Bromodomain containing protein | 0.0425 | 1 | 1 |
| Brugia malayi | SWIB/MDM2 domain containing protein | 0.0362 | 0.8401 | 0.8401 |
| Schistosoma mansoni | hypothetical protein | 0.0362 | 0.8401 | 0.8401 |
| Entamoeba histolytica | bromodomain-containing protein | 0.019 | 0.4061 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0129 | 0.2501 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.019 | 0.4061 | 0.4061 |
| Plasmodium falciparum | zinc finger Ran-binding domain-containing protein 2, putative | 0.0129 | 0.2501 | 0.2977 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 62 % | Antitumor activity against human PC3 cells xenografted in athymic BALB/c nude mouse assessed as reduction in tumor volume at 10 mg/kg, ip qd administered every other day for 24 days | ChEMBL. | 22364743 |
| IC50 (binding) | = 2.62 uM | Inhibition of human voltage-gated sodium channel 1.7 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis | ChEMBL. | 22364743 |
| IC50 (binding) | = 4.78 uM | Inhibition of human voltage-gated sodium channel 1.5 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis | ChEMBL. | 22364743 |
| Inhibition (binding) | = 10 % | Displacement of [35S]MK-0499 from human ERG at 0.3 uM after >90 mins by scintillation counting | ChEMBL. | 22364743 |
| Inhibition (binding) | = 25 % | Displacement of [35S]MK-0499 from human ERG at 1 uM after >90 mins by scintillation counting | ChEMBL. | 22364743 |
| Inhibition (binding) | = 33 % | Displacement of [35S]MK-0499 from human ERG at 3 uM after >90 mins by scintillation counting | ChEMBL. | 22364743 |
| Inhibition (binding) | = 34.9 % | Inhibition of human voltage-gated sodium channel 1.2-mediated current expressed in HEK293 cells at -60 to +10 mV holding poteinitial at 1 uM after 5 mins by patch clamp electrophysiology | ChEMBL. | 22364743 |
| Inhibition (binding) | = 65 % | Displacement of [35S]MK-0499 from human ERG at 10 uM after >90 mins by scintillation counting | ChEMBL. | 22364743 |
| Inhibition (binding) | = 90 % | Displacement of [35S]MK-0499 from human ERG at 30 uM after >90 mins by scintillation counting | ChEMBL. | 22364743 |
| Inhibition (binding) | = 91.5 % | Inhibition of human voltage-gated sodium channel 1.2-mediated current expressed in HEK293 cells at -60 to +10 mV holding poteinitial at 10 uM after 5 mins by patch clamp electrophysiology | ChEMBL. | 22364743 |
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: CHEMBL1958462
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.