Detailed information for compound 941750

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.782 | Formula: C16H23ClINO2S
  • H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CCCC[C@H]1N1CCC(CC1)C(=O)c1ccc(s1)I.Cl
  • InChi: 1S/C16H22INO2S.ClH/c17-15-6-5-14(21-15)16(20)11-7-9-18(10-8-11)12-3-1-2-4-13(12)19;/h5-6,11-13,19H,1-4,7-10H2;1H/t12-,13-;/m1./s1
  • InChiKey: GNUBDPXWBORSEG-OJERSXHUSA-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
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References
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
Leishmania infantum C-8 sterol isomerase-like 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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical 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 congolense C-8 sterol isomerase, putative 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
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma congolense C-8 sterol isomerase, putative 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
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
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
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
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
Trypanosoma cruzi 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
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) TK protein kinase 0.0034 0.0576 0.009
Loa Loa (eye worm) hypothetical protein 0.0049 0.0928 0.0459
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0092 0.1928 0.3253
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.5927 0.5927
Schistosoma mansoni nuclear hormone receptor 0.0092 0.1928 0.3253
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 0.5
Loa Loa (eye worm) SRC-1 0.0037 0.0659 0.0177
Schistosoma mansoni nuclear receptor 0.0044 0.0808 0.1363
Onchocerca volvulus 0.0092 0.1928 0.2188
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0092 0.1928 0.1511
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0044 0.0808 0.1363
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.0552 0.0932
Echinococcus granulosus tyrosine protein kinase Lyn 0.0037 0.0659 0.1112
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0034 0.0576 0.0972
Brugia malayi nuclear receptor NHR-88 0.0044 0.0808 0.0808
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0092 0.1928 0.1511
Brugia malayi orphan nuclear receptor NR2E1 0.0044 0.0808 0.0808
Brugia malayi hypothetical protein 0.0049 0.0928 0.0928
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0092 0.1928 0.1511
Brugia malayi protein-tyrosine kinase 0.0034 0.0576 0.0576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 0.1928 0.3253
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 0.1928 0.3253
Brugia malayi nuclear hormone receptor family member nhr-6 0.0044 0.0808 0.0808
Schistosoma mansoni nuclear receptor nhr-48 0.0044 0.0808 0.1363
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0092 0.1928 0.3253
Echinococcus multilocularis tyrosine protein kinase Blk 0.0034 0.0576 0.0972
Loa Loa (eye worm) nuclear receptor NHR-67 0.0044 0.0808 0.0333
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi tailless protein 0.0044 0.0808 0.0808
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0092 0.1928 0.3253
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0092 0.1928 0.3253
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0092 0.1928 0.1511
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0044 0.0808 0.1363
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 0.1928 0.3253
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0092 0.1928 0.1928
Brugia malayi hypothetical protein 0.0049 0.0928 0.0928
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0092 0.1928 0.3253
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0092 0.1928 0.3253
Echinococcus granulosus ecdysone induced protein 78C 0.0092 0.1928 0.3253
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.5927 0.5717
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0044 0.0808 0.1363
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Echinococcus multilocularis nuclear receptor nhr 48 0.0044 0.0808 0.1363
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0092 0.1928 0.3253
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0049 0.0928 0.1566
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0092 0.1928 0.3253
Echinococcus granulosus nuclear receptor nhr 48 0.0044 0.0808 0.1363
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 0.1928 0.3253
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0659 0.1112
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.0552 0.0932
Brugia malayi nuclear receptor NHR-88 0.0092 0.1928 0.1928
Schistosoma mansoni RAR-like nuclear receptor 0.0092 0.1928 0.3253
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0044 0.0808 0.0808
Echinococcus granulosus FTZ F1 alpha 0.0092 0.1928 0.3253
Echinococcus multilocularis ecdysone induced protein 78C 0.0092 0.1928 0.3253
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0928 0.0928
Echinococcus granulosus Nuclear hormone receptor HR96 0.0044 0.0808 0.1363
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.5927 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Schistosoma mansoni steroid hormone receptor ad4bp 0.0092 0.1928 0.3253
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0092 0.1928 0.3253
Schistosoma mansoni coup transcription factor 0.0092 0.1928 0.3253
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.5927 1
Brugia malayi SRC-1 0.0037 0.0659 0.0659
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0092 0.1928 0.3253
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0037 0.0659 0.1112
Echinococcus multilocularis thyroid hormone receptor alpha 0.0092 0.1928 0.3253
Brugia malayi nuclear receptor RXR 0.0044 0.0808 0.0808
Brugia malayi nuclear hormone receptor family member odr-7 0.0044 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Brugia malayi hypothetical protein 0.0044 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 0.1928 0.1928
Echinococcus multilocularis FTZ F1 alpha 0.0092 0.1928 0.3253
Loa Loa (eye worm) hypothetical protein 0.0227 0.5017 0.476
Loa Loa (eye worm) hypothetical protein 0.0049 0.0928 0.0459
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0049 0.0928 0.0459
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0044 0.0808 0.1363
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0092 0.1928 0.1511
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0044 0.0808 0.1363
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0092 0.1928 0.1928
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0037 0.0659 0.1112
Brugia malayi Nuclear hormone receptor-like 1 0.0092 0.1928 0.1928
Schistosoma mansoni thyroid hormone receptor 0.0092 0.1928 0.3253
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi steroid hormone receptor 0.0092 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 0.1928 0.1928
Echinococcus granulosus tyrosine protein kinase Src64B 0.0037 0.0659 0.1112
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0034 0.0576 0.0972
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 0.1928 0.1928
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0044 0.0808 0.1363
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0044 0.0808 0.1363
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0092 0.1928 0.3253
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0928 0.0928
Brugia malayi ecdysone receptor 0.0044 0.0808 0.0808
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.5927 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0044 0.0808 0.1363
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0092 0.1928 0.2188
Loa Loa (eye worm) hypothetical protein 0.0049 0.0928 0.0459
Echinococcus granulosus tyrosine protein kinase HCK 0.003 0.0491 0.0829
Schistosoma mansoni zinc finger protein 0.0044 0.0808 0.1363
Onchocerca volvulus Bile acid receptor homolog 0.0092 0.1928 0.2188
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0092 0.1928 0.3253
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0037 0.0659 0.1112
Schistosoma mansoni retinoic acid receptor RXR 0.0092 0.1928 0.3253
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0092 0.1928 0.1511
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0659 0.1112
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0092 0.1928 0.1511
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 0.1928 0.1928
Brugia malayi nuclear hormone receptor 0.0044 0.0808 0.0808
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0092 0.1928 0.3253
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0037 0.0659 0.1112
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Echinococcus multilocularis tyrosine protein kinase HCK 0.003 0.0491 0.0829
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0092 0.1928 0.1928
Brugia malayi nuclear hormone receptor 0.0092 0.1928 0.1928
Schistosoma mansoni tyrosine kinase 0.0037 0.0659 0.1112
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Echinococcus granulosus Nuclear hormone receptor HR96 0.0044 0.0808 0.1363
Brugia malayi nuclear receptor NHR-67 0.0044 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0092 0.1928 0.1928
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Brugia malayi Nuclear hormone receptor E75 0.0044 0.0808 0.0808
Brugia malayi Nuclear hormone receptor E75 0.0044 0.0808 0.0808
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0044 0.0808 0.1363
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0037 0.0659 0.1112
Brugia malayi photoreceptor-specific nuclear receptor 0.0092 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0049 0.0928 0.0459
Brugia malayi hypothetical protein 0.0044 0.0808 0.0808
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0092 0.1928 0.3253
Brugia malayi conserved hypotetical protein 0.0044 0.0808 0.0808
Loa Loa (eye worm) steroid hormone receptor 0.0092 0.1928 0.1511
Entamoeba histolytica protein kinase, putative 0.003 0.0491 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0049 0.0928 0.1566
Schistosoma mansoni nuclear receptor 0.0044 0.0808 0.1363
Echinococcus multilocularis tyrosine protein kinase Srms 0.0034 0.0576 0.0972
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Schistosoma mansoni nuclear hormone receptor 0.0044 0.0808 0.1363
Loa Loa (eye worm) nuclear hormone receptor 0.0044 0.0808 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0092 0.1928 0.1928
Brugia malayi nuclear receptor RXR 0.0049 0.0928 0.0928
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0092 0.1928 0.1928
Schistosoma mansoni thyroid hormone receptor 0.0092 0.1928 0.3253
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0037 0.0659 0.1112
Schistosoma mansoni tyrosine kinase 0.0037 0.0659 0.1112
Brugia malayi ecdysteroid receptor 0.0092 0.1928 0.1928
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0659 0.1112
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.5927 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0049 0.0928 0.1566
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0092 0.1928 0.3253
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0037 0.0659 0.1112
Onchocerca volvulus Protein ultraspiracle homolog 0.0092 0.1928 0.2188
Schistosoma mansoni nuclear hormone receptor 0.0044 0.0808 0.1363
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.0928 0.1566
Echinococcus granulosus thyroid hormone receptor alpha 0.0044 0.0808 0.1363
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0044 0.0808 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0092 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Loa Loa (eye worm) DR-78 0.0044 0.0808 0.0333
Loa Loa (eye worm) hypothetical protein 0.0092 0.1928 0.1511
Loa Loa (eye worm) hypothetical protein 0.0044 0.0808 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0049 0.0928 0.0459
Echinococcus granulosus tyrosine protein kinase Blk 0.0034 0.0576 0.0972
Brugia malayi Steroid receptor seven-up type 2 0.0092 0.1928 0.1928
Echinococcus granulosus tyrosine kinase 0.0034 0.0576 0.0972

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.39 nM Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 20218624
Ki (binding) = 560 nM Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles ChEMBL. 20218624

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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