Detailed information for compound 1028891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.932 | Formula: C22H29ClN2
  • H donors: 0 H acceptors: 0 LogP: 6.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1(C)CCCN(C1)CCCn1c2ccccc2c2c1cccc2.Cl
  • InChi: 1S/C22H28N2.ClH/c1-22(2)13-7-14-23(17-22)15-8-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24;/h3-6,9-12H,7-8,13-17H2,1-2H3;1H
  • InChiKey: QVEKSJZDRXVPCY-UHFFFAOYSA-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
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References
Cavia porcellus 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical 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 brucei gambiense C-8 sterol isomerase, putative 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 cruzi 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
Candida albicans sterol C8-C7 isomerase 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
Leishmania donovani 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 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
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase   229 aa 213 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0183 0.3793 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0094 0.1696 0.9607
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.003 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0163 0.3323 0.3303
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0063 0.0953 0.0926
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.003 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0086 0.149 0.1464
Trypanosoma cruzi Emopamil binding protein, putative 0.0166 0.3398 0.3288
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3398 0.3288
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0063 0.0953 0.122
Loa Loa (eye worm) hypothetical protein 0.0063 0.0953 0.0926
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.003 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.003 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0558 0.053
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0097 0.1764 0.1627
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.003 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0067 0.1043 0.5294
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0033 0.0232 0.1164
Onchocerca volvulus 0.0166 0.3398 1
Entamoeba histolytica hypothetical protein 0.0077 0.1294 0.7288
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.003 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0097 0.1764 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.4848 0.4832
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0558 0.053
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0033 0.0232 0.0202
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0097 0.1764 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0558 0.0917
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0033 0.0232 0.1164
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0097 0.1764 0.174
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3398 0.3288
Loa Loa (eye worm) phosphatidylinositol 3 0.003 0.0164 0.0134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0558 0.0917
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0063 0.0953 0.122
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.003 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0273 0.0244
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0097 0.1764 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0097 0.1764 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0077 0.1294 0.7288
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0033 0.0232 0.0069
Mycobacterium ulcerans hypothetical protein 0.0024 0.003 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0047 0.0573 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0097 0.1764 0.1627
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0558 0.0917
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0183 0.3793 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.003 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0183 0.3793 1
Trypanosoma brucei Emopamil binding protein, putative 0.0166 0.3398 0.3242
Trypanosoma cruzi Emopamil binding protein, putative 0.0166 0.3398 0.3288
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0166 0.3398 0.3378
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.003 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0067 0.1043 0.5294
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0483 0.261
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.003 0.5
Leishmania major hypothetical protein, conserved 0.0166 0.3398 0.3378

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 345 nM Displacement of [3H]emopamil from Delta(8)-Delta(7) sterol isomerase in guinea pig liver membrane ChEMBL. 17713896
Ki (binding) = 2020 nM Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane ChEMBL. 17713896

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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