Detailed information for compound 994344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.376 | Formula: C19H20N2
  • H donors: 2 H acceptors: 0 LogP: 3.77 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CC1(CNCC1)c1ccc2c(c1)cc[nH]2
  • InChi: 1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2
  • InChiKey: UZKWACFLBGIUSH-UHFFFAOYSA-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 2 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 3 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 mansoni voltage-gated potassium channel 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 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
Loa Loa (eye worm) serotonin transporter b 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Onchocerca volvulus 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
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
Loa Loa (eye worm) hypothetical protein 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 japonicum Sodium-dependent noradrenaline transporter, putative 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) norepinephrine transporter 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
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 IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter 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
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
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
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0057 0.1439
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0006 0.0145
Mycobacterium ulcerans transcriptional regulator 0.7113 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0006 0.0145
Loa Loa (eye worm) hypothetical protein 0.0292 0.0399 1
Mycobacterium ulcerans TetR family transcriptional regulator 0.7113 1 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0057 0.1439
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.5
Brugia malayi hypothetical protein 0.005 0.0057 0.1439
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.1439
Plasmodium falciparum transporter, putative 0.005 0.0057 0.5
Echinococcus granulosus serotonin transporter 0.0292 0.0399 1
Loa Loa (eye worm) serotonin transporter b 0.0292 0.0399 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0006 0.0145
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0006 0.0145
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.7113 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0046 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0006 0.0145
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.1439
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0057 0.1439
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.0399 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0057 0.1439
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.0399 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0057 0.1439
Echinococcus multilocularis serotonin transporter 0.0292 0.0399 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Toxoplasma gondii hypothetical protein 0.005 0.0057 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.005 0.1262
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0057 0.1439
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0057 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0057 0.1439
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0057 0.1439
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0057 0.1439
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0057 0.1439
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0057 0.1439
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0057 0.1439
Plasmodium vivax hypothetical protein, conserved 0.005 0.0057 0.5
Onchocerca volvulus 0.0292 0.0399 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0006 0.0145
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.0399 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.0399 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0006 0.0145
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Mycobacterium ulcerans AcrR family transcriptional regulator 0.7113 1 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0057 0.1439
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0057 0.1439
Loa Loa (eye worm) hypothetical protein 0.0292 0.0399 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0057 0.1439
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.005 0.1262
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.1439
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0057 0.1439
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.1054
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0057 0.1439
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.005 0.1262
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0057 0.1439
Plasmodium vivax amine transporter, putative 0.005 0.0057 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0046 1
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0057 0.1439
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0056 0.1406
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0057 0.1439
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0006 0.0145
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.0399 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.0399 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.0399 1
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0057 0.1439
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.1439
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0057 0.1439
Toxoplasma gondii hypothetical protein 0.005 0.0057 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0057 0.1439
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0056 0.1406
Loa Loa (eye worm) hypothetical protein 0.005 0.0057 0.1439
Plasmodium falciparum amino acid transporter, putative 0.005 0.0057 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0057 0.1439
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.005 0.1262

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antidepressant activity in mouse at 30 mg/kg, ip by tail suspension assay ChEMBL. 18954985
IC20 (binding) > 1 uM Inhibition of human ERG ChEMBL. 20691589
IC50 (binding) Inhibition of human ERG expressed in CHO cells ChEMBL. 18954985
IC50 (ADMET) = 0.3 uM Inhibition of CYP2D6 by fluorescence based assay ChEMBL. 18954985
IC50 (ADMET) = 0.5 uM Inhibition of CYP2D6 by fluorescence based assay ChEMBL. 18954985
IC50 (ADMET) = 3.1 uM Inhibition of CYP2D6 by fluorescence based assay ChEMBL. 18954985
IC50 (binding) = 9 uM Inhibition of human ERG expressed in CHO cells ChEMBL. 18954985
Ki (binding) = 7.9 Inhibition of [3H]dopamine reuptake at dopamine transporter ChEMBL. 20691589
Ki (binding) = 8 Inhibition of [3H]serotonin reuptake at serotonin transporter ChEMBL. 20691589
Ki (binding) = 9 Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter ChEMBL. 20691589
Ki (binding) = 1 nM Inhibition of NET ChEMBL. 18954985
Ki (binding) = 6 nM Inhibition of SERT ChEMBL. 18954985
Ki (binding) = 10 nM Inhibition of SERT ChEMBL. 18954985
Ki (binding) = 11 nM Inhibition of DAT ChEMBL. 18954985
Ki (binding) = 17 nM Inhibition of NET ChEMBL. 18954985
Ki (binding) = 54 nM Inhibition of SERT ChEMBL. 18954985
Ki (binding) = 81 nM Inhibition of DAT ChEMBL. 18954985
Papp (ADMET) = 9.9 cm/s Permeability from basolateral to apical side in human Caco-2 cells at 10 uM after 21 days ChEMBL. 18954985
Papp (ADMET) = 14 cm/s Permeability from basolateral to apical side in human Caco-2 cells at 10 uM after 21 days ChEMBL. 18954985
Papp (ADMET) = 17 cm/s Permeability from apical to basolateral in human Caco-2 cells at 10 uM after 21 days ChEMBL. 18954985
Papp (ADMET) = 21 cm/s Permeability from apical to basolateral in human Caco-2 cells at 10 uM after 21 days ChEMBL. 18954985
permeability (ADMET) = 14 10'-6 cm/s Permeability from basolateral to apical side of human Caco-2 cells ChEMBL. 20691589
permeability (ADMET) = 17 10'-6 cm/s Permeability from apical to basolateral side of human Caco-2 cells ChEMBL. 20691589

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

2 literature references were collected for this gene.

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