Detailed information for compound 346382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 830.236 | Formula: C42H51Cl3N4O7
  • H donors: 1 H acceptors: 6 LogP: 9.23 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][Cl](=O)(=O)=O.COC(=O)[C@@H]1C2CCC(N2CCNC(=O)CCCN2CCCc3c2cc2c(c3)C=C3C(=CC(=[N+](C)C)C=C3)C2(C)C)C[C@@H]1c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C42H50Cl2N4O3.ClHO4/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26;2-1(3,4)5/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3;(H,2,3,4,5)/t31?,32-,37?,40+;/m1./s1
  • InChiKey: OOXDSSIGOMBXFF-WKIMUTGTSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 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_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Choline O-acetyltransferase 0.0167 0.2128 0.2128
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.5264 0.5264
Echinococcus granulosus acetylcholinesterase 0.0482 1 1
Loa Loa (eye worm) serotonin transporter b 0.0292 0.5264 0.5264
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.5264 0.5264
Loa Loa (eye worm) choline O-acetyltransferase 0.0167 0.2128 0.2128
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0081 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0482 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.5264 0.5264
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.5264 0.5264
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0482 1 1
Echinococcus granulosus serotonin transporter 0.0292 0.5264 0.5264
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0081 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0167 0.2128 0.2128
Brugia malayi Choline O-acetyltransferase 0.0167 0.2128 0.2128
Loa Loa (eye worm) carboxylesterase 0.0482 1 1
Echinococcus multilocularis choline O acetyltransferase 0.0167 0.2128 0.2128
Loa Loa (eye worm) hypothetical protein 0.0292 0.5264 0.5264
Echinococcus granulosus choline O acetyltransferase 0.0167 0.2128 0.2128
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.5264 0.5
Loa Loa (eye worm) hypothetical protein 0.0482 1 1
Echinococcus granulosus acetylcholinesterase 0.0482 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0482 1 1
Echinococcus multilocularis serotonin transporter 0.0292 0.5264 0.5264
Loa Loa (eye worm) hypothetical protein 0.0482 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.2128 0.2128
Echinococcus granulosus carboxylesterase 5A 0.0482 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.5264 0.5264
Mycobacterium tuberculosis Carboxylesterase LipT 0.0081 0 0.5
Onchocerca volvulus 0.0292 0.5264 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0081 0 0.5
Brugia malayi Carboxylesterase family protein 0.0482 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0482 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0081 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.5264 0.5264
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.5264 0.5264
Echinococcus multilocularis acetylcholinesterase 0.0482 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 50 nM Displacement of [3H]CFT from human DAT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 50 nM Displacement of [3H]CFT from human DAT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 227 nM Displacement of [3H]5HT from human SERT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 227 nM Displacement of [3H]5HT from human SERT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 250 nM Displacement of [3H]dopamine from human DAT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 250 nM Displacement of [3H]dopamine from human DAT expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 308 nM Displacement of [3H]dopamine from human NET expressed in COS7 cells ChEMBL. 16302792
Ki (binding) = 308 nM Displacement of [3H]dopamine from human NET expressed in COS7 cells ChEMBL. 16302792

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

1 literature reference was collected for this gene.

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