Detailed information for compound 1734629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.795 | Formula: C18H18ClNO
  • H donors: 1 H acceptors: 1 LogP: 2.99 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CN1C2C3C4C1(O)C1C2C2C3CC4C12
  • InChi: 1S/C18H18ClNO/c19-8-3-1-2-7(4-8)6-20-17-13-9-5-10-12-11(9)14(17)16(12)18(20,21)15(10)13/h1-4,9-17,21H,5-6H2
  • InChiKey: QSSZMHMBGVJKCS-UHFFFAOYSA-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
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
Trypanosoma brucei 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
Leishmania infantum C-8 sterol isomerase-like 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
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase 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
Candida albicans sterol C8-C7 isomerase 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
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative 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
Trypanosoma congolense 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

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
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0198 0.2266 0.4176
Leishmania major hypothetical protein, conserved 0.0029 0.0126 0.0042
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0014 0.139
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.5406 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.3083 0.5692
Echinococcus granulosus tumor protein p63 0.0395 0.477 0.3237
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0103 1
Brugia malayi Protein kinase domain containing protein 0.0198 0.2266 0.4078
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0103 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0103 0.0165
Loa Loa (eye worm) hypothetical protein 0.0029 0.0126 0.0206
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0103 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0486 0.0234
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.2266 0.2062
Onchocerca volvulus 0.0056 0.0468 0.9524
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0103 1
Schistosoma mansoni hypothetical protein 0.0196 0.2247 0.2042
Trichomonas vaginalis CAMK family protein kinase 0.0262 0.3083 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0103 1
Echinococcus multilocularis serine:threonine protein kinase 0.0262 0.3083 0.1079
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.1524 0.2801
Echinococcus multilocularis serine:threonine protein kinase 0.0262 0.3083 0.1079
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0126 1
Schistosoma mansoni microtubule-associated protein tau 0.0806 1 1
Schistosoma mansoni hypothetical protein 0.0196 0.2247 0.2042
Onchocerca volvulus 0.0058 0.0486 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0103 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.5406 1
Echinococcus granulosus serine:threonine protein kinase 0.0262 0.3083 0.1057
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.3263 0.1289
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0492 0.0885
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0103 0.5
Brugia malayi hypothetical protein 0.0029 0.0126 0.0042
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0103 0.5
Brugia malayi MH2 domain containing protein 0.0139 0.1524 0.268
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0126 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0103 0.0165
Loa Loa (eye worm) hypothetical protein 0.0445 0.5406 1
Schistosoma mansoni serine/threonine protein kinase 0.0458 0.5579 0.5462
Loa Loa (eye worm) hypothetical protein 0.0058 0.0486 0.0874
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0103 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0257 0.0451
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0014 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0198 0.2266 0.0024
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0468 0.0687
Schistosoma mansoni survival motor neuron protein 0.0056 0.0468 0.0216
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.3263 0.1311
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0458 0.5579 0.4284
Brugia malayi Protein kinase domain containing protein 0.0262 0.3083 0.562
Brugia malayi hypothetical protein 0.0276 0.3263 0.5959
Loa Loa (eye worm) hypothetical protein 0.0028 0.0103 0.0165
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.5406 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.2641 0.4873
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0492 0.0732
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0103 1
Loa Loa (eye worm) CAMK/CAMKL/MARK protein kinase 0.0262 0.3083 0.5692
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.0103 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.1524 0.2801
Echinococcus granulosus serine:threonine protein kinase 0.0262 0.3083 0.1057
Schistosoma mansoni serine/threonine kinase 0.0198 0.2266 0.2062
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0458 0.5579 0.4298
Loa Loa (eye worm) hypothetical protein 0.0058 0.0492 0.0885
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0103 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0126 1
Mycobacterium ulcerans hypothetical protein 0.0028 0.0103 1
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.2266 0.2062
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0103 1
Brugia malayi Kinase associated domain 1 family protein 0.0196 0.2247 0.4043
Schistosoma mansoni serine/threonine protein kinase 0.0458 0.5579 0.5462
Loa Loa (eye worm) hypothetical protein 0.0196 0.2247 0.4141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0492 0.0732
Loa Loa (eye worm) hypothetical protein 0.0276 0.3263 0.6026
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.2266 0.2062
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.5406 1
Echinococcus multilocularis tumor protein p63 0.0395 0.477 0.3254
Schistosoma mansoni hypothetical protein 0.0056 0.0468 0.0216
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.0103 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0806 1 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0458 0.5579 0.4298
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0257 0.029
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0126 0.5
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0458 0.5579 0.4284

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.73 Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain ChEMBL. 23414839
Ki (binding) = 186 uM Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain ChEMBL. 23414839

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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