Detailed information for compound 1036016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 253.768 | Formula: C14H20ClNO
  • H donors: 1 H acceptors: 0 LogP: 3.39 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C1(CCNC1)CCC2.Cl
  • InChi: 1S/C14H19NO.ClH/c1-16-12-5-4-11-3-2-6-14(13(11)9-12)7-8-15-10-14;/h4-5,9,15H,2-3,6-8,10H2,1H3;1H
  • InChiKey: XYIUDDVKWBMCNV-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
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.1022 0.5
Plasmodium falciparum importin beta, putative 0.0028 0.0695 1
Echinococcus multilocularis survival motor neuron protein 1 0.0275 0.8304 0.9245
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0533 0.459
Onchocerca volvulus 0.0056 0.1565 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0533 0.459
Brugia malayi Muscleblind-like protein 0.0144 0.4276 0.4276
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.116 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.116 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0034 0.0896 0.0832
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0034 0.0896 0.0998
Schistosoma mansoni ran 0.002 0.0468 0.0521
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0034 0.0896 0.0896
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1197 0.1332
Schistosoma mansoni inositol monophosphatase 0.0043 0.116 0.1292
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0896 0.7724
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.116 0.2069
Echinococcus granulosus muscleblind protein 0.0144 0.4276 0.476
Echinococcus granulosus importin subunit beta 1 0.0028 0.0695 0.0773
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0034 0.0896 0.0832
Brugia malayi Importin beta-1 subunit 0.0028 0.0695 0.0695
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.002 0.0468 0.4037
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0034 0.0896 0.0896
Loa Loa (eye worm) hypothetical protein 0.0144 0.4276 0.4276
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0188 0.5609 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1197 0.1332
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.116 0.1292
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0034 0.0896 0.7724
Entamoeba histolytica hypothetical protein 0.0023 0.0533 0.459
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0695 0.0773
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0695 0.5986
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.116 0.1346
Loa Loa (eye worm) inositol-1 0.0043 0.116 0.116
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 0.8983 0.8983
Echinococcus granulosus GTP binding nuclear protein Ran 0.002 0.0468 0.0521
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0034 0.0896 0.7724
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.116 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.1565 0.1565
Plasmodium vivax importin-beta 2, putative 0.0028 0.0695 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.116 0.5
Echinococcus multilocularis snurportin 1 0.0297 0.8983 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0695 0.5986
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1197 0.1332
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0034 0.0896 0.0896
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0034 0.0896 0.0832
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0896 0.0832
Loa Loa (eye worm) hypothetical protein 0.0034 0.0896 0.0896
Schistosoma mansoni hypothetical protein 0.0297 0.8983 1
Echinococcus granulosus snurportin 1 0.0297 0.8983 1
Echinococcus granulosus choline O acetyltransferase 0.0034 0.0896 0.0998
Brugia malayi hypothetical protein 0.0275 0.8304 0.8304
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1197 0.1197
Entamoeba histolytica Ran family GTPase 0.002 0.0468 0.4037
Echinococcus multilocularis muscleblind protein 0.0144 0.4276 0.476
Schistosoma mansoni ran 0.002 0.0468 0.0521
Echinococcus granulosus survival motor neuron protein 1 0.0275 0.8304 0.9245
Loa Loa (eye worm) hypothetical protein 0.0144 0.4276 0.4276
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.116 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.002 0.0468 0.4037
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0533 0.0125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1197 0.1332
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0188 0.5609 0.6244
Leishmania major importin beta-1 subunit, putative 0.0023 0.0533 0.095
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0034 0.0896 0.7724
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.002 0.0468 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1197 0.1197
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0896 0.0832
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1197 0.1332
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0034 0.0896 0.0896
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0695 0.5986
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0188 0.5609 1
Schistosoma mansoni importin beta-1 0.0028 0.0695 0.0773
Brugia malayi Choline O-acetyltransferase 0.0034 0.0896 0.0896
Echinococcus multilocularis GTP binding nuclear protein Ran 0.002 0.0468 0.0521
Schistosoma mansoni choline o-acyltransferase 0.0034 0.0896 0.0998
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1197 0.1332
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.002 0.0468 0.6744
Leishmania major GTP-binding protein, putative 0.002 0.0468 0.0835
Leishmania major carnitine palmitoyltransferase-like protein 0.0034 0.0896 0.1598
Echinococcus multilocularis choline O acetyltransferase 0.0034 0.0896 0.0998
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0533 0.459
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.116 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0034 0.0896 0.1598
Echinococcus multilocularis muscleblind protein 1 0.0144 0.4276 0.476
Schistosoma mansoni inositol monophosphatase 0.0043 0.116 0.1292
Trichomonas vaginalis ran, putative 0.002 0.0468 0.4037
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0896 0.0832
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.116 0.1346
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0188 0.5609 1
Schistosoma mansoni hypothetical protein 0.0056 0.1565 0.1742
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0896 0.0832
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.002 0.0468 0.0468
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1197 0.1332
Brugia malayi Inositol-1 0.0043 0.116 0.116
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0034 0.0896 0.7724
Brugia malayi RNA, U transporter 1 0.0079 0.2274 0.2274
Schistosoma mansoni survival motor neuron protein 0.0056 0.1565 0.1742
Schistosoma mansoni choline o-acyltransferase 0.0034 0.0896 0.0998
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.1022 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0034 0.0896 0.0832
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.116 1
Loa Loa (eye worm) hypothetical protein 0.033 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.116 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.002 0.0468 0.0468
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0034 0.0896 0.0832
Brugia malayi Choline O-acetyltransferase 0.0034 0.0896 0.0896
Loa Loa (eye worm) hypothetical protein 0.0275 0.8304 0.8304
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.002 0.0468 0.6744
Loa Loa (eye worm) hypothetical protein 0.0028 0.0695 0.0695
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.116 0.1292
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0034 0.0896 0.0998
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0896 0.0832
Loa Loa (eye worm) choline O-acetyltransferase 0.0034 0.0896 0.0896
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0188 0.5609 0.6244
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0034 0.0896 0.0832

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 25 % Analgesia was determined by writhing test in mice after 100 mg/kg oral administration; Range is 25-49%. ChEMBL. 6446605

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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