Detailed information for compound 1080837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.949 | Formula: C24H26ClN5O2
  • H donors: 0 H acceptors: 2 LogP: 3.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCn1cnc2c(c1=O)cnc1c2cccc1.Cl
  • InChi: 1S/C24H25N5O2.ClH/c1-31-22-9-5-4-8-21(22)28-13-10-27(11-14-28)12-15-29-17-26-23-18-6-2-3-7-20(18)25-16-19(23)24(29)30;/h2-9,16-17H,10-15H2,1H3;1H
  • InChiKey: WKVZNMFRIXYMTB-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
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0163 0.4212 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.0884 0.1536
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.2811 0.6407
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.0884 0.0927
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.0884 0.0927
Loa Loa (eye worm) hypothetical protein 0.0079 0.1355 0.169
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.0884 0.2125
Onchocerca volvulus Bile acid receptor homolog 0.0065 0.0884 1
Brugia malayi nuclear receptor NHR-88 0.0065 0.0884 0.0927
Echinococcus multilocularis thyroid hormone receptor alpha 0.0209 0.5758 1
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.0884 0.0927
Schistosoma mansoni thyroid hormone receptor 0.0209 0.5758 1
Schistosoma mansoni hypothetical protein 0.0066 0.0916 0.0065
Giardia lamblia Fructose-bisphosphate aldolase 0.0334 1 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0957 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.0957 0.0148
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0.0884 0.1536
Brugia malayi steroid hormone receptor 0.0065 0.0884 0.0927
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.0957 0.1044
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.0957 0.2299
Schistosoma mansoni biogenic amine (5HT) receptor 0.0151 0.3811 0.6005
Echinococcus granulosus biogenic amine 5HT receptor 0.0151 0.3811 0.9158
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0144 0.3559 0.6181
Treponema pallidum fructose-bisphosphate aldolase 0.0334 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0162 0.4162 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.0884 0.0927
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.0884 0.0927
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0884 0.2125
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.0957 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.2397 0.5345
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.0884 0.0927
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0.0884 0.1536
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.0884 0.1536
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.2397 0.5345
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Loa Loa (eye worm) hypothetical protein 0.0151 0.3811 0.5671
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0065 0.0884 0.0927
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0312 0.0542
Schistosoma mansoni thyroid hormone receptor 0.0209 0.5758 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.023 0.6482 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.0884 0.0927
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0884 0.0927
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.0884 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.0957 0.1662
Plasmodium falciparum thioredoxin reductase 0.0048 0.0312 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0312 0.075
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0144 0.3559 0.8551
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.143 0.2484
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.0884 0.2125
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0163 0.4212 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.2397 0.5345
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.2811 0.6407
Echinococcus granulosus jun protein 0.0081 0.143 0.3437
Brugia malayi follicle stimulating hormone receptor 0.023 0.6482 1
Echinococcus multilocularis serotonin receptor 0.0151 0.3811 0.6619
Echinococcus multilocularis serotonin receptor 0.0151 0.3811 0.6619
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.0884 0.0927
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0065 0.0884 0.0927
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.0884 0.1536
Schistosoma mansoni hypothetical protein 0.0144 0.3559 0.5487
Brugia malayi nuclear hormone receptor 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0065 0.0884 0.2125
Brugia malayi hypothetical protein 0.0064 0.0841 0.0857
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0957 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0.0884 0.2125
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.2811 0.2281
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0334 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.143 0.3437
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.0884 0.0927
Echinococcus multilocularis jun protein 0.0081 0.143 0.2484
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.0884 0.1536
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.0884 0.0927
Brugia malayi ecdysteroid receptor 0.0065 0.0884 0.0927
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.0884 0.0927
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0884 0.1536
Brugia malayi bZIP transcription factor family protein 0.0081 0.143 0.1812
Loa Loa (eye worm) hypothetical protein 0.0151 0.3811 0.5671
Onchocerca volvulus 0.0065 0.0884 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0884 0.0927
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.0884 0.2125
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0884 0.0927
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 0.5
Plasmodium falciparum glutathione reductase 0.0048 0.0312 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.2397 0.5345
Schistosoma mansoni jun-related protein 0.0066 0.0916 0.0065
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0163 0.4212 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0957 1
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0312 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.0884 0.0927
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.0957 0.1044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.0884 0.0927
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.2397 0.5345
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0884 0.2125
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.2811 0.6407
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.0884 0.0927
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.0884 0.0927
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0884 0.0927
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0065 0.0884 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0128 0.3 0.521
Mycobacterium tuberculosis Probable reductase 0.011 0.2397 0.5345
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0884 0.0927
Toxoplasma gondii thioredoxin reductase 0.0048 0.0312 0.5
Plasmodium vivax glutathione reductase, putative 0.0048 0.0312 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0884 0.0927
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0884 0.1536
Schistosoma mansoni retinoic acid receptor RXR 0.0162 0.4162 0.6725
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0.0884 0.2125

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 36 % Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex membrane at 10'-6 M by radioligand binding assay ChEMBL. 21601317
Inhibition (binding) = 93 % Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane at 10'-6 M by radioligand binding assay ChEMBL. 21601317
Ki (binding) = 42 nM Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay ChEMBL. 21601317

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

No literature references available for this target.

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