Detailed information for compound 15564

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.871 | Formula: C18H26ClN3O2
  • H donors: 2 H acceptors: 1 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)NC1CCCN2C(C1)CCCC2)Cl
  • InChi: 1S/C18H26ClN3O2/c1-24-17-11-16(20)15(19)10-14(17)18(23)21-12-5-4-8-22-7-3-2-6-13(22)9-12/h10-13H,2-9,20H2,1H3,(H,21,23)
  • InChiKey: DZQHCYXCIBSBAB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.04 0.0387 0.0387
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.097 0.489 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0467 0.0912 0.1866
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.1618 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1618 1 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0467 0.0912 0.1866
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1618 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.097 0.489 0.1541
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0467 0.0912 0.1866
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.097 0.489 0.489
Brugia malayi Presenilin family protein 0.097 0.489 0.489
Onchocerca volvulus 0.0467 0.0912 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0467 0.0912 0.0912
Plasmodium vivax polyprenol reductase, putative 0.0467 0.0912 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0852 0.396 0.3353
Giardia lamblia Synaptic glycoprotein SC2 0.0467 0.0912 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0467 0.0912 0.0912
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0852 0.396 0.3353
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0852 0.396 0.3353
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.097 0.489 0.4377
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1618 1 1
Echinococcus multilocularis presenilin 0.097 0.489 1
Plasmodium falciparum polyprenol reductase, putative 0.0467 0.0912 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0467 0.0912 0.1866
Loa Loa (eye worm) hypothetical protein 0.0467 0.0912 0.0912
Echinococcus granulosus presenilin 0.097 0.489 1
Loa Loa (eye worm) hypothetical protein 0.0852 0.396 0.396
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0467 0.0912 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0467 0.0912 0.0912
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.097 0.489 0.489
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.097 0.489 0.489
Trichomonas vaginalis conserved hypothetical protein 0.0467 0.0912 0.0912
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0467 0.0912 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1618 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0852 0.396 0.8097
Loa Loa (eye worm) hypothetical protein 0.1618 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0467 0.0912 0.0912
Mycobacterium ulcerans hypothetical protein 0.1618 1 1
Brugia malayi Synaptic glycoprotein SC2 0.0467 0.0912 0.0912
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1618 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0467 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.0467 0.0912 0.0912
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.04 0.0387 0.0387
Entamoeba histolytica presenilin 1 peptidase, putative 0.097 0.489 0.4377
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1618 1 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.097 0.489 0.4377
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.1618 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0852 0.396 0.8097
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0467 0.0912 0.1866
Entamoeba histolytica steroid 5-alpha reductase, putative 0.1618 1 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0852 0.396 0.396
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.097 0.489 0.4377
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0852 0.396 0.8097
Echinococcus granulosus synaptic glycoprotein sc2 0.0467 0.0912 0.1866
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.04 0.0387 0.0387

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1 mg kg-1 Prokinetic activity expressed as stimulation of intragastric pressure in rat at the lowest active dose in mg/kg on subcutaneous administration. ChEMBL. No reference
ED50 (functional) = 38 mg kg-1 Dopamine antagonist activity expressed as inhibition of apomorphine-induced climbing in mice, subcutaneous administration ChEMBL. No reference
ED50 (functional) = 38 mg kg-1 Dopamine antagonist activity expressed as inhibition of apomorphine-induced climbing in mice, subcutaneous administration ChEMBL. No reference
ED50 (functional) > 50 mg kg-1 Dopamine antagonist activity expressed as inhibition of apomorphine-induced climbing in mice, subcutaneous administration ChEMBL. No reference
ED50 (functional) > 50 mg kg-1 Dopamine antagonist activity expressed as inhibition of apomorphine-induced climbing in mice, subcutaneous administration ChEMBL. No reference
Ratio (functional) = 38 Selectivity at Dopamine receptors compared to 5-HT receptors. ChEMBL. No reference
Ratio (functional) > 50 Selectivity at Dopamine receptors compared to 5-HT receptors. ChEMBL. No reference

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

No literature references available for this target.

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