Detailed information for compound 991574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.524 | Formula: C26H29F2N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1ccc(c2c1CC(CO2)N(CC1CC1)CCCCn1ccc2c1cccc2F)F
  • InChi: 1S/C26H29F2N3O2/c27-22-4-3-5-24-20(22)10-13-30(24)11-1-2-12-31(15-17-6-7-17)18-14-21-19(26(29)32)8-9-23(28)25(21)33-16-18/h3-5,8-10,13,17-18H,1-2,6-7,11-12,14-16H2,(H2,29,32)
  • InChiKey: RGWFYUYDDNFMLT-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 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) serotonin transporter b 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) norepinephrine 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 Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus serotonin 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) hypothetical protein 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:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
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
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
Schistosoma mansoni norepinephrine/norepinephrine transporter 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
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Toxoplasma gondii subtilisin SUB7 0.0093 0.0136 0.5
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Loa Loa (eye worm) hypothetical protein 0.0155 0.0442 0.0442
Leishmania major subtilisin-like serine peptidase 0.0093 0.0136 0.5
Trypanosoma brucei subtilisin peptidase 0.0093 0.0136 0.5
Toxoplasma gondii subtilisin SUB2 0.0093 0.0136 0.5
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.042 0.1756 0.2762
Brugia malayi proprotein convertase 2 0.1321 0.6213 0.6213
Toxoplasma gondii subtilisin SUB8 0.0093 0.0136 0.5
Brugia malayi Subtilase family protein 0.0093 0.0136 0.0136
Toxoplasma gondii subtilisin SUB10 0.0093 0.0136 0.5
Echinococcus multilocularis Furin 1 0.0513 0.2215 0.2672
Toxoplasma gondii subtilisin SUB11 0.0093 0.0136 0.5
Brugia malayi SWIRM domain containing protein 0.0247 0.0897 0.0897
Loa Loa (eye worm) hypothetical protein 0.0146 0.0399 0.0399
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Plasmodium vivax subtilisin-like protease 1 0.0093 0.0136 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0901 0.4133 0.4052
Echinococcus granulosus biogenic amine 5HT receptor 0.0155 0.0442 0.0311
Brugia malayi Myb-like DNA-binding domain containing protein 0.0188 0.0609 0.0609
Echinococcus multilocularis serotonin receptor 0.0155 0.0442 0.0394
Toxoplasma gondii subtilisin SUB6 0.0093 0.0136 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0513 0.2215 0.2215
Toxoplasma gondii subtilisin SUB5 0.0093 0.0136 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Loa Loa (eye worm) hypothetical protein 0.0093 0.0136 0.0136
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.1278 0.6003 0.7537
Toxoplasma gondii subtilisin SUB1 0.0093 0.0136 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0155 0.0442 0.0311
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0093 0.0136 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.0636 0.0636
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0093 0.0136 0.5
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0093 0.0136 0.5
Schistosoma mansoni hypothetical protein 0.042 0.1756 0.1643
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0093 0.0136 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.1321 0.6213 0.6213
Toxoplasma gondii subtilisin SUB4 0.0093 0.0136 0.5
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Plasmodium falciparum subtilisin-like protease 2 0.0093 0.0136 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.2086 1 1
Echinococcus multilocularis 0.1666 0.792 1
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0093 0.0136 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Loa Loa (eye worm) hypothetical protein 0.0227 0.0802 0.0802
Loa Loa (eye worm) hypothetical protein 0.0227 0.0802 0.0802
Toxoplasma gondii subtilisin SUB9 0.0093 0.0136 0.5
Echinococcus granulosus serotonin transporter 0.0146 0.0399 0.0267
Trichomonas vaginalis hypothetical protein 0.042 0.1756 0.2762
Loa Loa (eye worm) hypothetical protein 0.2086 1 1
Toxoplasma gondii subtilisin SUB12 0.0093 0.0136 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 0.0399 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0133 0.0336 0.0257
Echinococcus granulosus furin 0.2086 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.0399 0.0399
Brugia malayi Furin-like cysteine rich region family protein 0.0133 0.0336 0.0336
Echinococcus granulosus lysine specific histone demethylase 1A 0.0227 0.0802 0.0675
Onchocerca volvulus CoRest homolog 0.0194 0.0636 0.6574
Echinococcus multilocularis neuroendocrine convertase 2 0.1321 0.6213 0.7807
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1278 0.6003 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0133 0.0336 0.0336
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0093 0.0136 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Plasmodium vivax subtilisin-like protease 2, putative 0.0093 0.0136 0.5
Echinococcus multilocularis serotonin transporter 0.0146 0.0399 0.0338
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.042 0.1756 0.2762
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.042 0.1756 0.2762
Loa Loa (eye worm) hypothetical protein 0.0146 0.0399 0.0399
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0093 0.0136 0.5
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0093 0.0136 0.5
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Echinococcus multilocularis serotonin receptor 0.0155 0.0442 0.0394
Onchocerca volvulus 0.0247 0.0897 1
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Echinococcus granulosus epidermal growth factor receptor 0.0133 0.0336 0.0203
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.1278 0.6003 0.5948
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0093 0.0136 0.0136
Loa Loa (eye worm) norepinephrine transporter 0.0146 0.0399 0.0399
Loa Loa (eye worm) serotonin transporter b 0.0146 0.0399 0.0399
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Loa Loa (eye worm) hypothetical protein 0.0247 0.0897 0.0897
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0093 0.0136 0.0136
Echinococcus granulosus neuroendocrine convertase 2 0.1321 0.6213 0.6161
Giardia lamblia High cysteine membrane protein Group 2 0.0765 0.3463 1
Mycobacterium leprae Possible secreted protease 0.0093 0.0136 0.5
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0093 0.0136 0.5
Trypanosoma cruzi subtilisin peptidase 0.0093 0.0136 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.0609 0.0609
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0093 0.0136 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0227 0.0802 0.0675
Plasmodium falciparum subtilisin-like protease 3 0.0093 0.0136 0.5
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0093 0.0136 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1278 0.6003 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.0442 0.0442
Onchocerca volvulus 0.0146 0.0399 0.3455
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Loa Loa (eye worm) endoprotease bli-4 0.2086 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0513 0.2215 0.3545
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0146 0.0399 0.0399
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0513 0.2215 0.2108
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.0399 0.0267
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0227 0.0802 0.0856
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 0.0399 0.0267
Echinococcus granulosus Furin 1 0.0513 0.2215 0.2108
Plasmodium falciparum subtilisin-like protease 1 0.0093 0.0136 0.5
Loa Loa (eye worm) subtilase 0.0093 0.0136 0.0136
Plasmodium vivax subtilisin-like serine protease, putative 0.0093 0.0136 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0093 0.0136 0.5
Loa Loa (eye worm) hypothetical protein 0.0808 0.3674 0.3674
Brugia malayi celfurPC protein 0.1666 0.792 0.792
Trichomonas vaginalis conserved hypothetical protein 0.042 0.1756 0.2762
Schistosoma mansoni tyrosine kinase 0.0133 0.0336 0.0203
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0093 0.0136 0.5

Activities

Activity type Activity value Assay description Source Reference
Emax (functional) = 0 % Agonist activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding relative to 8-OH-DPAT ChEMBL. 18834188
IC50 (binding) > 1000 nM Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells ChEMBL. 18834188
IC50 (functional) > 1000 nM Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding ChEMBL. 18834188
Ki (binding) = 9.64 nM Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells ChEMBL. 18834188
Ki (binding) = 160 nM Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane ChEMBL. 18834188

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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