Detailed information for compound 343873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.353 | Formula: C18H19FN2O4
  • H donors: 1 H acceptors: 2 LogP: 1.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cc(ccc1OC)N1CCN(C1=O)c1cccc(c1)F
  • InChi: 1S/C18H19FN2O4/c1-24-16-6-5-15(12-17(16)25-10-9-22)21-8-7-20(18(21)23)14-4-2-3-13(19)11-14/h2-6,11-12,22H,7-10H2,1H3
  • InChiKey: FUMOASGTOSVGIK-UHFFFAOYSA-N  


Substructure search Similarity search

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 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.006 0.048
Trypanosoma brucei DNA polymerase IV, putative 0.0049 0.0328 0.4953
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0039 0.0223 0.3369
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0121 0.1148 0.6569
Trichomonas vaginalis DNA polymerase eta, putative 0.0049 0.0328 0.4497
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0194 0.2934
Brugia malayi polk-prov protein 0.0037 0.0194 0.0268
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0121 0.1148 0.6569
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0049 0.002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0049 0.0031
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0121 0.1148 0.1122
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0039 0.022 0.9833
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0049 0.0019
Echinococcus granulosus survival motor neuron protein 1 0.0264 0.2759 0.2949
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0078 0.0661 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0039 0.0223 0.3056
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0078 0.0661 0.0633
Loa Loa (eye worm) hypothetical protein 0.0099 0.089 0.2115
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0049 0.002
Schistosoma mansoni hypothetical protein 0.0054 0.0386 0.2093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0049 0.0019
Echinococcus granulosus hypothetical protein 0.0842 0.9284 1
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0039 0.022 0.019
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.006 0.1596
Loa Loa (eye worm) hypothetical protein 0.0264 0.2759 0.6709
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0049 0.0031
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0091 0.3226
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0049 0.0046
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0049 0.011
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.006 0.0909
Onchocerca volvulus 0.0054 0.0386 0.401
Brugia malayi hypothetical protein 0.0383 0.4098 0.6649
Echinococcus multilocularis ATPase, H+ transporting, lysosomal accessory 0.0383 0.4098 0.408
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0081 0.0692 1
Leishmania major ATPase alpha subunit 0.0032 0.0141 0.1767
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0039 0.022 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0121 0.1148 0.1209
Leishmania major DNA polymerase kappa, putative 0.0025 0.006 0.048
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0049 0.002
Entamoeba histolytica hypothetical protein 0.0028 0.0091 0.097
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0049 0.0019
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0078 0.0661 0.0682
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0039 0.0223 0.1725
Brugia malayi nuclear receptor NHR-88 0.0024 0.0049 0.0031
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0049 0.002
Echinococcus granulosus L aminoadipate semialdehyde 0.0099 0.089 0.093
Plasmodium vivax ATP synthase alpha chain, putative 0.0039 0.022 0.9833
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0049 0.011
Trypanosoma cruzi DNA polymerase kappa, putative 0.0049 0.0328 0.4715
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0149 0.1462 0.1548
Brugia malayi hypothetical protein 0.0264 0.2759 0.4461
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0039 0.022 0.0205
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0039 0.0223 0.0194
Brugia malayi steroid hormone receptor 0.0024 0.0049 0.0031
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.003 0.0451
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0049 0.0031
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0091 0.1377
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0049 0.0328 0.4497
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0078 0.0661 0.3708
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0049 0.0031
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0049 0.0031
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0121 0.1148 0.1122
Plasmodium falciparum V-type proton ATPase subunit B 0.0039 0.0223 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0078 0.0661 0.1032
Schistosoma mansoni coup transcription factor 0.0024 0.0049 0.011
Treponema pallidum V-type ATP synthase subunit B 0.0039 0.0223 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0049 0.0019
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0039 0.0223 0.0474
Brugia malayi nuclear hormone receptor 0.0024 0.0049 0.0031
Leishmania major ATPase alpha subunit 0.0032 0.0141 0.1767
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0049 0.0031
Schistosoma mansoni hypothetical protein 0.0149 0.1462 0.8412
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0049 0.011
Echinococcus multilocularis dna polymerase kappa 0.0049 0.0328 0.0299
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0049 0.002
Trypanosoma cruzi DNA polymerase kappa, putative 0.0049 0.0328 0.4715
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0078 0.0661 0.1552
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0099 0.089 0.1407
Onchocerca volvulus 0.0099 0.089 1
Echinococcus granulosus transcription factor Dp 1 0.0045 0.0289 0.028
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0039 0.022 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0049 0.011
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0049 0.0031
Trypanosoma cruzi DNA polymerase kappa, putative 0.0049 0.0328 0.4715
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0049 0.011
Toxoplasma gondii melibiase subfamily protein 0.0121 0.1148 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0049 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0049 0.0046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0049 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0049 0.002
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0032 0.0141 0.2138
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0049 0.011
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0194 0.2934
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0121 0.1148 0.6569
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0049 0.0031
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0039 0.022 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0661 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0149 0.1462 0.1437
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0049 0.0019
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0032 0.0141 0.2138
Giardia lamblia DINP protein human, muc B family 0.0025 0.006 0.157
Brugia malayi vacuolar ATP synthase subunit B 0.0039 0.0223 0.0315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0049 0.0046
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0.0091 0.0547
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0039 0.022 0.1114
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0049 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0049 0.0046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0049 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0049 0.0031
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0039 0.0223 0.2915
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0039 0.022 0.6373
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0239 0.3619
Schistosoma mansoni thyroid hormone receptor 0.0173 0.1733 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0081 0.0692 0.3888
Trypanosoma brucei DNA polymerase IV, putative 0.0049 0.0328 0.4953
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0091 0.097
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0386 0.0583
Trichomonas vaginalis ATP synthase, putative 0.0039 0.0223 0.2915
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.9187 0.9185
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0091 0.2056
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0121 0.1148 0.6569
Echinococcus multilocularis transcription factor Dp 1 0.0045 0.0289 0.026
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0078 0.0661 1
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0039 0.0223 0.1133
Trypanosoma brucei unspecified product 0.0041 0.0239 0.3619
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0091 0.3173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0049 0.0046
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0091 0.3173
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0039 0.0223 1
Brugia malayi ecdysteroid receptor 0.0024 0.0049 0.0031
Echinococcus granulosus ATPase H transporting lysosomal accessory 0.0383 0.4098 0.4396
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0039 0.022 0.2031
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0039 0.022 0.031
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0661 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0049 0.0031
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0049 0.011
Giardia lamblia Vacuolar ATP synthase subunit B 0.0039 0.0223 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0049 0.0031
Echinococcus multilocularis thyroid hormone receptor alpha 0.0173 0.1733 0.1708
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0049 0.0031
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0091 0.3173
Echinococcus granulosus dna polymerase kappa 0.0049 0.0328 0.0322
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0049 0.0046
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0.0091 0.0547
Treponema pallidum V-type ATP synthase subunit B 0.0039 0.0223 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0049 0.0019
Loa Loa (eye worm) hypothetical protein 0.0037 0.0194 0.0404
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0039 0.022 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0692 0.1628
Echinococcus multilocularis survival motor neuron protein 1 0.0264 0.2759 0.2737
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0049 0.011
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.0661 1
Mycobacterium ulcerans DNA polymerase IV 0.0049 0.0328 1
Leishmania major vacuolar ATP synthase subunit b, putative 0.0039 0.0223 0.3056
Trypanosoma cruzi DNA polymerase kappa, putative 0.0049 0.0328 0.4715
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0039 0.0223 0.3056
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0049 0.0031
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0039 0.022 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0091 0.2056
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0049 0.011
Mycobacterium ulcerans DNA polymerase IV 0.0049 0.0328 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0049 0.0019
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0049 0.0031
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0049 0.002
Echinococcus multilocularis L aminoadipate semialdehyde 0.0099 0.089 0.0863
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0099 0.089 0.5054
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0039 0.0223 0.3056
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0049 0.011
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0049 0.0031
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0046
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0039 0.0223 0.0209
Chlamydia trachomatis V-type ATP synthase subunit B 0.0039 0.0223 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.4098 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0091 0.3226
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0049 0.0031
Schistosoma mansoni survival motor neuron protein 0.0054 0.0386 0.2093
Brugia malayi Melibiase family protein 0.0081 0.0692 0.1082
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0328 0.4953
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0049 0.002
Schistosoma mansoni thyroid hormone receptor 0.0173 0.1733 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0081 0.0692 0.3888
Brugia malayi Serotonin receptor 0.0564 0.6148 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 5 Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin ChEMBL. 16168649
Ki (binding) = 5.9 Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine ChEMBL. 16168649
Ki (binding) = 5.9 Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT ChEMBL. 16168649
Log Ki (binding) < 5 Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin ChEMBL. 16168649
Log Ki (binding) = 5.9 Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine ChEMBL. 16168649
Log Ki (binding) = 5.9 Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT ChEMBL. 16168649

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.