Detailed information for compound 518841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.532 | Formula: C22H24F3N7OS
  • H donors: 0 H acceptors: 4 LogP: 3.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(SCCCN2CCc3c(CC2)nc2n3cc(cc2)C(F)(F)F)nnc1c1ocnc1C
  • InChi: 1S/C22H24F3N7OS/c1-14-19(33-13-26-14)20-28-29-21(30(20)2)34-11-3-8-31-9-6-16-17(7-10-31)32-12-15(22(23,24)25)4-5-18(32)27-16/h4-5,12-13H,3,6-11H2,1-2H3
  • InChiKey: WKIHYCMRGGUMCH-UHFFFAOYSA-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 dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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
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 mansoni voltage-gated potassium channel 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
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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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 hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi thymidylate synthase 0.0105 0.1951 0.1809
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.052 0.0283
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0183 0.4238 0.4136
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.4238 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.052 0.0283
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0379 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0183 0.4238 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.1951 0.1707
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0276 0.6986 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0276 0.6986 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0183 0.4238 0.4238
Schistosoma mansoni dihydrofolate reductase 0.0379 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0126 0.2581 0.2326
Brugia malayi Dihydrofolate reductase 0.0379 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.3732 0.3543
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.1951 0.1674
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0276 0.6986 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0276 0.6986 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.4238 1
Echinococcus granulosus dihydrofolate reductase 0.0379 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0379 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.4238 1
Loa Loa (eye worm) dihydrofolate reductase 0.0379 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0379 1 0.5
Echinococcus multilocularis thymidylate synthase 0.0105 0.1951 0.1809
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.052 0.1043
Echinococcus multilocularis dihydrofolate reductase 0.0379 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.052 0.1043
Echinococcus granulosus thymidylate synthase 0.0105 0.1951 0.1809
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.4238 0.5
Onchocerca volvulus 0.0183 0.4238 1
Loa Loa (eye worm) thymidylate synthase 0.0105 0.1951 0.1951
Echinococcus multilocularis geminin 0.0166 0.3732 0.3622
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0332 0.059
Schistosoma mansoni hypothetical protein 0.0166 0.3732 0.3543
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.4238 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.4238 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0379 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.4238 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0276 0.6986 1
Echinococcus granulosus geminin 0.0166 0.3732 0.3622
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0173 0.0173
Brugia malayi hypothetical protein 0.005 0.0332 0.0162
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0183 0.4238 0.2841
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0276 0.6986 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.4238 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -5.7 Inhibition of human ERG ChEMBL. 18178090
Ki (functional) = -6.4 Antagonist activity at dopamine D3 receptor (unknown origin) by GTPgammaS binding assay ChEMBL. 18178090
Ki (functional) < -6.1 Antagonist activity at dopamine D2 receptor (unknown origin) by GTPgammaS binding assay ChEMBL. 18178090
Ki (functional) < -5.5 Antagonist activity at histamine H1 receptor (unknown origin) by FLIPR assay ChEMBL. 18178090
Log IC50 (binding) = 5.7 Inhibition of human ERG ChEMBL. 18178090
Log Ki (functional) < 5.5 Antagonist activity at histamine H1 receptor (unknown origin) by FLIPR assay ChEMBL. 18178090
Log Ki (functional) < 6.1 Antagonist activity at dopamine D2 receptor (unknown origin) by GTPgammaS binding assay ChEMBL. 18178090
Log Ki (functional) = 6.4 Antagonist activity at dopamine D3 receptor (unknown origin) by GTPgammaS binding assay ChEMBL. 18178090
Selectivity ratio (binding) = 100 Selectivity for dopamine D3 receptor (unknown origin) over dopamine D2 receptor (unknown origin) ChEMBL. 18178090
Selectivity ratio (binding) = 100 Selectivity for dopamine D3 receptor (unknown origin) over histamine H1 receptor (unknown origin) ChEMBL. 18178090
Selectivity ratio (binding) = 100 Selectivity for dopamine D3 receptor (unknown origin) over human ERG (unknown origin) ChEMBL. 18178090

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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