Detailed information for compound 520900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.216 | Formula: C16H16Cl2N2O2
  • H donors: 2 H acceptors: 1 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1cc(ccc1Oc1ccc(cc1Cl)Cl)C(=O)NC
  • InChi: 1S/C16H16Cl2N2O2/c1-19-9-11-7-10(16(21)20-2)3-5-14(11)22-15-6-4-12(17)8-13(15)18/h3-8,19H,9H2,1-2H3,(H,20,21)
  • InChiKey: APWBVHFSBGGAAZ-UHFFFAOYSA-N  

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 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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 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
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) hypothetical protein 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus 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
Treponema pallidum sodium- and chloride- dependent 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
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
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 Potassium voltage-gated channel subfamily H member 2, 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
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) 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 japonicum Sodium-dependent dopamine transporter, putative 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
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 mansoni voltage-gated potassium channel 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
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) 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis serotonin 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

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 4 630 aa 574 aa 31.5 %
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 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0109 0.0109
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0203 0.0095
Loa Loa (eye worm) serotonin transporter b 0.0292 0.4716 0.4716
Echinococcus granulosus dihydrofolate reductase 0.0576 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0576 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0203 0.0018
Brugia malayi hypothetical protein 0.0053 0.026 0.0152
Loa Loa (eye worm) hypothetical protein 0.0292 0.4716 0.4716
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0203 0.0095
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0111 0.1339 0.1108
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.026 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0359 0.5956 1
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0203 0.0095
Loa Loa (eye worm) thymidylate synthase 0.0111 0.1339 0.1339
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0203 0.0018
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0203 0.0095
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0203 0.0095
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0203 0.0203
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0203 0.0095
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0359 0.5956 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0203 0.0095
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.4716 0.4716
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0203 0.0095
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0203 0.0095
Echinococcus multilocularis dihydrofolate reductase 0.0576 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0203 0.0203
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0203 0.0095
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.4716 0.4657
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0203 0.0095
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.4716 0.4616
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0359 0.5956 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0203 0.0018
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0203 0.0018
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0203 0.0018
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Echinococcus multilocularis thymidylate synthase 0.0111 0.1339 0.1243
Brugia malayi hypothetical protein 0.005 0.0203 0.0095
Echinococcus granulosus thymidylate synthase 0.0111 0.1339 0.1243
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0359 0.5956 0.5
Schistosoma mansoni dihydrofolate reductase 0.0576 1 1
Brugia malayi Dihydrofolate reductase 0.0576 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0576 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0203 0.0018
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0359 0.5956 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0576 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0203 0.0018
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0203 0.0018
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.4716 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0203 0.0018
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.4716 0.4716
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0203 0.0018
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0203 0.0095
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0359 0.5956 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0111 0.1339 0.1175
Onchocerca volvulus 0.0292 0.4716 1
Onchocerca volvulus 0.0111 0.1339 0.2518
Echinococcus multilocularis serotonin transporter 0.0292 0.4716 0.4657
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0203 0.0095
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0203 0.0095
Loa Loa (eye worm) dihydrofolate reductase 0.0576 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.4716 0.4616
Brugia malayi thymidylate synthase 0.0111 0.1339 0.1243
Loa Loa (eye worm) hypothetical protein 0.0292 0.4716 0.4716
Loa Loa (eye worm) hypothetical protein 0.005 0.0203 0.0203
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0203 0.0095
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0576 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.4716 0.4716
Echinococcus granulosus serotonin transporter 0.0292 0.4716 0.4657
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0203 0.0018

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 9 microL/min/mg Metabolic stability assessed as intrinsic clearance in human liver microsomes ChEMBL. 18240382
IC50 (binding) = 13 nM Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells ChEMBL. 18240382
IC50 (binding) = 13 nM Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells ChEMBL. 18240382
IC50 (binding) = 38 nM Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells ChEMBL. 18240382
IC50 (binding) = 38 nM Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells ChEMBL. 18240382
IC50 (binding) = 800 nM Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells ChEMBL. 18240382
IC50 (binding) = 800 nM Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells ChEMBL. 18240382
Ki (binding) = 1757 nM Binding affinity to human ERG ChEMBL. 18240382
Ki (binding) = 1757 nM Binding affinity to human ERG ChEMBL. 18240382
Papp (ADMET) 0 Membrane permeability by PAMPA assay ChEMBL. 18240382

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.