Detailed information for compound 1724701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 242.144 | Formula: C12H13Cl2N
  • H donors: 1 H acceptors: 0 LogP: 3.49 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)[C@H]1CNCC=CC1
  • InChi: 1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
  • InChiKey: PMLBVCPRUZMORG-SNVBAGLBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni sodium/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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni norepinephrine/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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis serotonin transporter 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Sodium:neurotransmitter symporter family protein 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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
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 3 620 aa 579 aa 33.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0544 0.0062
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0548 0.0066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.2689 0.464
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Brugia malayi SET domain containing protein 0.0199 0.3792 0.6542
Brugia malayi Probable ClpP-like protease 0.0076 0.1114 0.1921
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0199 0.3792 0.3476
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0036 0.0328
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 1
Schistosoma mansoni hypothetical protein 0.0341 0.6857 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0489 0.0843
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0544 0.0062
Echinococcus granulosus serotonin transporter 0.0292 0.5797 0.5582
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1114 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.3461 0.597
Schistosoma mansoni hypothetical protein 0.0047 0.0489 0.0006
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1114 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0485 0.0837
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0199 0.3792 0.3476
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0489 0.0843
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0548 0.4744
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.0939
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0548 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.4886
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1114 0.0987
Toxoplasma gondii hypothetical protein 0.0026 0.0036 0.0328
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.005 0.0543 0.0061
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.5797 0.8335
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0489 0.0843
Loa Loa (eye worm) hypothetical protein 0.0292 0.5797 1
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0544 0.0062
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1114 0.0661
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.005 0.0543 0.0936
Echinococcus granulosus potassium voltage gated channel subfamily H 0.005 0.0543 0.0061
Plasmodium vivax amine transporter, putative 0.005 0.0544 0.4886
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0544 0.0093
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.5797 0.8335
Loa Loa (eye worm) hypothetical protein 0.0044 0.0415 0.0717
Plasmodium falciparum amino acid transporter, putative 0.005 0.0544 0.4886
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0544 0.0093
Echinococcus multilocularis serotonin transporter 0.0292 0.5797 0.5582
Loa Loa (eye worm) hypothetical protein 0.0149 0.2689 0.464
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0544 0.0093
Schistosoma mansoni hypothetical protein 0.0102 0.1671 0.1861
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0489 0.0004
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0548 0.5
Plasmodium falciparum transporter, putative 0.005 0.0544 0.4886
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0036 0.0328
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0544 0.0062
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.0939
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0544 0.0939
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1114 1
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0489 0.0843
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.1671 0.2882
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0544 0.0093
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0489 0.0004
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0485 0.0837
Schistosoma mansoni hypothetical protein 0.0341 0.6857 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0544 0.0093
Loa Loa (eye worm) hypothetical protein 0.0076 0.1114 0.1921
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0184 0.3461 0.597
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 0.5
Brugia malayi hypothetical protein 0.005 0.0544 0.0939
Schistosoma mansoni hypothetical protein 0.0047 0.0489 0.0006
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0544 0.0062
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0544 0.0062
Loa Loa (eye worm) hypothetical protein 0.0102 0.1671 0.2882
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0544 0.0093
Plasmodium vivax hypothetical protein, conserved 0.005 0.0544 0.4886
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0544 0.0093
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 0.187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.5797 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0544 0.0093
Loa Loa (eye worm) serotonin transporter b 0.0292 0.5797 1
Schistosoma mansoni hypothetical protein 0.0047 0.0489 0.0006
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.2689 0.464
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0489 0.0004
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0631 0.023
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0489 0.0004
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0544 0.0093
Onchocerca volvulus 0.0292 0.5797 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.5797 1
Echinococcus granulosus GPCR family 2 0.0047 0.0489 0.0004
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0544 0.0062
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.5797 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.0939
Echinococcus multilocularis geminin 0.0341 0.6857 0.6697
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.005 0.0543 0.0936
Echinococcus granulosus geminin 0.0341 0.6857 0.6697
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.4886
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0544 0.0062
Schistosoma mansoni hypothetical protein 0.0047 0.0489 0.0006
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1114 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1114 1
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0544 0.0062
Echinococcus multilocularis GPCR, family 2 0.0047 0.0489 0.0004
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.4886
Loa Loa (eye worm) hypothetical protein 0.005 0.0544 0.0939
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.0939
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.5797 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0544 0.0062
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0548 0.0066
Trichomonas vaginalis conserved hypothetical protein 0.0176 0.329 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.5797 1
Toxoplasma gondii hypothetical protein 0.005 0.0544 0.4886
Loa Loa (eye worm) SET domain-containing protein 0.0199 0.3792 0.6542
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0544 0.0093
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0544 0.0062
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.2689 0.464
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.5797 1
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0631 0.023
Toxoplasma gondii hypothetical protein 0.005 0.0544 0.4886
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0544 0.0939
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0544 0.0093
Schistosoma mansoni enhancer of zeste ezh 0.0199 0.3792 0.519
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1114 0.0661

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 3.1 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 24900562
IC50 (binding) = 13.7 uM Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay ChEMBL. 24900562
Ki (binding) = 8 nM Inhibition of human recombinant DAT expressed in HEK cells ChEMBL. 24900562
Ki (binding) = 24 nM Inhibition of human recombinant NET expressed in HEK cells ChEMBL. 24900562
Ki (binding) = 420 nM Inhibition of human recombinant SERT expressed in HEK cells ChEMBL. 24900562

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.