Detailed information for compound 183275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.385 | Formula: C17H24N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCc1c[nH]c2c1cc(cc2)OC(=O)C(C)(C)C)C
  • InChi: 1S/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3
  • InChiKey: AFACMZRKVDGTKP-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 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled 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_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0083 0.1054 0.293
Leishmania major P-type ATPase, putative 0.0067 0.0572 0.1321
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.3144 0.3117
Toxoplasma gondii cathepsin CPC2 0.0149 0.2951 0.2824
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0062 0.0442 0.0661
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0067 0.0572 0.0535
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0083 0.1054 0.097
Brugia malayi E1-E2 ATPase family protein 0.0053 0.0176 0.0191
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0067 0.0572 0.1321
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0149 0.2951 0.029
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 0.1592
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0393 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0125 0.2258 0.2228
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0083 0.1054 0.097
Brugia malayi prolyl oligopeptidase family protein 0.0157 0.3172 0.344
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0142 0.274 0.4361
Loa Loa (eye worm) hypothetical protein 0.0156 0.3144 0.3409
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0062 0.0442 0.0888
Toxoplasma gondii cathepsin CPC1 0.0393 1 1
Onchocerca volvulus 0.0083 0.1054 0.324
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0157 0.3172 0.3145
Loa Loa (eye worm) hypothetical protein 0.0123 0.2193 0.2378
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0062 0.0442 0.0888
Toxoplasma gondii prolyl endopeptidase 0.0157 0.3172 0.3049
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0067 0.0572 0.0718
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0239 0.5543 0.5526
Loa Loa (eye worm) hypothetical protein 0.0157 0.3172 0.344
Loa Loa (eye worm) E1-E2 ATPase 0.0053 0.0176 0.0191
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 0.1592
Trichomonas vaginalis cation-transporting ATPase, putative 0.0142 0.274 0.465
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0089 0.1204 0.343
Toxoplasma gondii P-type ATPase4, putative 0.0083 0.1054 0.0894
Loa Loa (eye worm) hypothetical protein 0.0237 0.5497 0.5961
Trypanosoma brucei calcium-translocating P-type ATPase 0.0125 0.2258 0.6949
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0149 0.2951 0.2523
Schistosoma mansoni ATPase 0.0142 0.274 0.2712
Echinococcus granulosus calcium transporting atpase 0.0125 0.2258 0.3391
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0142 0.274 0.4361
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0083 0.1054 0.0894
Trypanosoma cruzi oligopeptidase b 0.0062 0.0442 0.0888
Echinococcus multilocularis prolyl endopeptidase 0.0157 0.3172 0.523
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0366 0.9222 0.9219
Onchocerca volvulus Huntingtin homolog 0.0123 0.2193 0.6875
Onchocerca volvulus Prolyl endopeptidase homolog 0.0157 0.3172 1
Schistosoma mansoni hypothetical protein 0.017 0.3554 0.3529
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0062 0.0442 0.0672
Echinococcus multilocularis serotonin receptor 0.0156 0.3144 0.5173
Onchocerca volvulus Huntingtin homolog 0.0123 0.2193 0.6875
Loa Loa (eye worm) hypothetical protein 0.0366 0.9222 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0393 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.2193 0.2378
Brugia malayi hypothetical protein 0.0123 0.2193 0.2378
Echinococcus granulosus leukotriene A 4 hydrolase 0.0239 0.5543 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0039 0.0042
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0067 0.0572 0.1321
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0142 0.274 0.4361
Schistosoma mansoni ATPase 0.0142 0.274 0.2712
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0083 0.1054 0.293
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.014 0.2697 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 1
Schistosoma mansoni hypothetical protein 0.017 0.3554 0.3529
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0083 0.1054 0.1143
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0157 0.3172 0.3145
Trypanosoma brucei prolyl oligopeptidase, putative 0.0062 0.0442 0.0888
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0083 0.1054 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0125 0.2258 0.2228
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0083 0.1054 0.3147
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.3144 0.5173
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0083 0.1054 0.293
Giardia lamblia Encystation-specific protease 0.0149 0.2951 0.2523
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0062 0.0442 0.0888
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0062 0.0442 1
Brugia malayi hypothetical protein 0.0237 0.5497 0.5961
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0083 0.1054 0.1019
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0142 0.274 0.4361
Trypanosoma brucei oligopeptidase b 0.0062 0.0442 0.0888
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0142 0.274 0.261
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 0.1592
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0062 0.0442 0.0888
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0239 0.5543 0.6011
Loa Loa (eye worm) hypothetical protein 0.0366 0.9222 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0083 0.1054 0.1592
Loa Loa (eye worm) hypothetical protein 0.0156 0.3144 0.3409
Loa Loa (eye worm) hypothetical protein 0.0083 0.1054 0.1143
Leishmania major calcium motive p-type ATPase, putative 0.0067 0.0572 0.1321
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0393 1 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0142 0.274 0.465
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0057 0.028 0.0303
Trypanosoma cruzi oligopeptidase b 0.0062 0.0442 0.0888
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0393 1 1
Leishmania major calcium-transporting ATPase, putative 0.0067 0.0572 0.1321
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0083 0.1054 0.0511
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 1
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.5497 0.9907
Mycobacterium tuberculosis Probable metal cation transporter P-type ATPase A CtpF 0.0058 0.0326 0.0191
Echinococcus granulosus geminin 0.017 0.3554 0.5998
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0083 0.1054 0.293
Leishmania major calcium-translocating P-type ATPase 0.0142 0.274 0.8558
Toxoplasma gondii preprocathepsin c precursor, putative 0.0393 1 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0083 0.1054 0.293
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0083 0.1054 0.293
Echinococcus granulosus prolyl endopeptidase 0.0157 0.3172 0.523
Echinococcus multilocularis geminin 0.017 0.3554 0.5998
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0083 0.1054 0.293
Loa Loa (eye worm) hypothetical protein 0.0321 0.793 0.8599
Echinococcus multilocularis serotonin receptor 0.0156 0.3144 0.5173
Loa Loa (eye worm) hypothetical protein 0.0142 0.274 0.2971
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0125 0.2258 0.2228
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0239 0.5543 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0366 0.9222 1
Echinococcus multilocularis calcium transporting atpase 0.0125 0.2258 0.3391
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0149 0.2951 0.0895
Leishmania major oligopeptidase b 0.0062 0.0442 0.0888
Trypanosoma cruzi prolyl endopeptidase 0.0157 0.3172 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 0.1592
Brugia malayi Membrane calcium atpase protein 3 0.0067 0.0572 0.062
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0125 0.2258 0.2448
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0067 0.0572 0.0535
Loa Loa (eye worm) hypothetical protein 0.0085 0.11 0.1193
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0098 0.1484 0.1609
Brugia malayi Na,K-ATPase alpha subunit 0.0083 0.1054 0.1143
Brugia malayi hypothetical protein 0.011 0.1814 0.1967
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0142 0.274 1
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.5497 0.9907
Mycobacterium tuberculosis Probable peptidase 0.0062 0.0442 0.0672
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0157 0.3172 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0083 0.1054 0.1592
Trypanosoma brucei prolyl endopeptidase 0.0157 0.3172 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0142 0.274 0.8558
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0057 0.028 0.0303
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0098 0.1484 0.1609
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0067 0.0572 0.1321
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0149 0.2951 0.2523
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0067 0.0572 0.0403
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0244 0.569 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0142 0.274 0.0623
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0083 0.1054 0.1592
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0067 0.0572 0.0535
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0393 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 63 nM Binding affinity for recombinant human 5-hydroxytryptamine 1D receptor beta was determined using [3H]-5-HT as radioligand ChEMBL. 8568822
Ki (binding) = 63 nM Binding affinity for recombinant human 5-hydroxytryptamine 1D receptor beta was determined using [3H]-5-HT as radioligand ChEMBL. 8568822
Ki (binding) = 110 nM Binding affinity of the compound towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate ChEMBL. 8568822
Ki (binding) = 110 nM Binding affinity of the compound towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate ChEMBL. 8568822

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.