Detailed information for compound 308947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.888 | Formula: C23H23ClNO-
  • H donors: 0 H acceptors: 0 LogP: 5.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1c1cccc2c1CN(CC2)Cc1ccccc1.[Cl-]
  • InChi: 1S/C23H23NO.ClH/c1-25-23-13-6-5-11-21(23)20-12-7-10-19-14-15-24(17-22(19)20)16-18-8-3-2-4-9-18;/h2-13H,14-17H2,1H3;1H/p-1
  • InChiKey: SLQNZGBVDLSNCV-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0025 0.0171
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Echinococcus multilocularis Smad4 0.0009 0.0025 0.0028
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0893 1 1
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Mycobacterium ulcerans naphthoate synthase 0.0893 1 1
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0007 0 0.5
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Plasmodium vivax enoyl-CoA hydratase, putative 0.0007 0 0.5
Schistosoma mansoni smad 0.0009 0.0025 0.0028
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0794 0.8882 1
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.147 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0025 0.0028
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0171
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0025 0.0028
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.147 1
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0025 0.0028
Trypanosoma brucei enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Brugia malayi Smad1 0.0009 0.0025 0.0171
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Brugia malayi MH2 domain containing protein 0.0137 0.147 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0025 0.0171
Plasmodium falciparum enoyl-CoA hydratase, putative 0.0007 0 0.5
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0025 0.0171
Schistosoma mansoni microtubule-associated protein tau 0.0794 0.8882 1
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor-like protein 0.0007 0 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0171
Echinococcus granulosus smad 0.0009 0.0025 0.0028
Leishmania major enoyl-CoA hydratase/isomerase-like protein 0.0007 0 0.5
Onchocerca volvulus Trifunctional enzyme subunit alpha, mitochondrial homolog 0.0007 0 0.5
Echinococcus granulosus Smad4 0.0009 0.0025 0.0028
Trypanosoma brucei methylglutaconyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Leishmania major enoyl-CoA hydratase/Enoyl-CoA isomerase/3- hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Leishmania major trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0007 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Leishmania major enoyl-CoA hydratase/isomerase family protein, conserved 0.0007 0 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0171
Schistosoma mansoni Smad4 0.0009 0.0025 0.0028
Echinococcus multilocularis smad 0.0009 0.0025 0.0028
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Toxoplasma gondii enoyl-coa hydratase/isomerase family protein 0.0007 0 0.5
Leishmania major peroxisomal enoyl-coa hydratase, putative 0.0007 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0007 0 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0025 0.0028
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0794 0.8882 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0025 0.0028
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0171
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi peroxisomal enoyl-coa hydratase, putative 0.0007 0 0.5
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein, putative 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) <= 1 Relative CNS activity of compound was measured in mice; (-) ChEMBL. 6106063
CAR (functional) 0 Conditioned avoidance response (CAR) was measured in rats; Inactive ChEMBL. 6106063
IC50 (binding) = 0.00000027 M Inhibition of [3H]-haloperidol binding to Dopamine receptor in calf caudate nuclei. ChEMBL. 6106063
IC50 (binding) = 0.000034 M Inhibition of [3H]-dopamine binding to Dopamine receptor in calf caudate nuclei. ChEMBL. 6106063
LD50 (ADMET) > 160 mg kg-1 Lethal dose was measured in mice 0.5 h post intraperitoneal administration ChEMBL. 6106063

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.