Detailed information for compound 1042685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.517 | Formula: C25H30N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(C[C@@H]1O)C(=O)c1ccccc1
  • InChi: 1S/C25H30N2O4/c1-31-21-9-7-18(8-10-21)24(29)19-11-14-26(15-12-19)22-13-16-27(17-23(22)28)25(30)20-5-3-2-4-6-20/h2-10,19,22-23,28H,11-17H2,1H3/t22-,23-/m0/s1
  • InChiKey: VETTUUOJAVLMJB-GOTSBHOMSA-N  


Substructure search Similarity search

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 solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0731 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.5133 0.9024
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0797 0.14
Loa Loa (eye worm) hypothetical protein 0.0103 0.1707 0.1707
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0797 0.14
Loa Loa (eye worm) RNA binding protein 0.0065 0.0797 0.0797
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0731 0.1628
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0731 0.1285
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.1707 0.1707
Schistosoma mansoni survival motor neuron protein 0.005 0.0418 0.0735
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.5688 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0145 0.2739 0.4815
Loa Loa (eye worm) hypothetical protein 0.0126 0.2279 0.2279
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.5688 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0797 0.0797
Loa Loa (eye worm) acetyltransferase 0.015 0.284 0.284
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0797 0.0797
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.5688 1
Brugia malayi TAR-binding protein 0.0065 0.0797 0.0797
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0418 0.0418
Brugia malayi acetyltransferase, GNAT family protein 0.015 0.284 0.284
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0159 0.3062 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0159 0.3062 1
Schistosoma mansoni hypothetical protein 0.005 0.0418 0.0735
Echinococcus granulosus tar DNA binding protein 0.0065 0.0797 0.14
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0159 0.3062 0.3062
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0917 0.0917
Loa Loa (eye worm) hypothetical protein 0.0159 0.3062 0.3062
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0731 0.1285
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.1707 0.1707
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0159 0.3062 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.5688 0.5688
Schistosoma mansoni hypothetical protein 0.007 0.0917 0.1612
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0797 0.14
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0277 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0731 0.1285
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 0.284 0.4994
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0797 0.14
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.5133 0.9024
Loa Loa (eye worm) hypothetical protein 0.0227 0.4725 0.4725
Loa Loa (eye worm) hypothetical protein 0.007 0.0917 0.0917
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0159 0.3062 0.2515
Onchocerca volvulus Huntingtin homolog 0.0126 0.2279 0.353
Mycobacterium ulcerans hypothetical protein 0.0159 0.3062 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0731 0.1285
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0797 0.14
Loa Loa (eye worm) hypothetical protein 0.0244 0.5133 0.5133
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0159 0.3062 1
Brugia malayi RNA binding protein 0.0065 0.0797 0.0797
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0797 0.0797
Brugia malayi hypothetical protein 0.0126 0.2279 0.2279
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0189 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.5688 0.5688
Onchocerca volvulus Huntingtin homolog 0.0126 0.2279 0.353
Brugia malayi hypothetical protein 0.0244 0.5133 0.5133
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0797 0.14
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0277 0.0488
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0189 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.1707 0.1707
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 0.284 0.4994
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.5688 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0159 0.3062 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.2279 0.2279

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 555 nM Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs ChEMBL. 21732626
Ki (binding) = 2061 nM Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 21732626

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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