Detailed information for compound 153978

Basic information

Technical information
  • TDR Targets ID: 153978
  • Name: 3-(4-ethylpiperazin-1-yl)quinoxaline-2-carbon itrile
  • MW: 267.329 | Formula: C15H17N5
  • H donors: 0 H acceptors: 3 LogP: 1.89 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)c1nc2ccccc2nc1C#N
  • InChi: 1S/C15H17N5/c1-2-19-7-9-20(10-8-19)15-14(11-16)17-12-5-3-4-6-13(12)18-15/h3-6H,2,7-10H2,1H3
  • InChiKey: JZAQWBVIDDUCQL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-ethyl-1-piperazinyl)-2-quinoxalinecarbonitrile
  • 3-(4-ethylpiperazino)quinoxaline-2-carbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 3 (5-HT3) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1 (5-HT1) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 489 aa 31.3 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 365 aa 36.7 %
Brugia malayi GnHR receptor homolog Serotonin 1 (5-HT1) receptor   366 aa 343 aa 22.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1 (5-HT1) receptor   366 aa 436 aa 21.6 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Serotonin 1 (5-HT1) receptor   366 aa 379 aa 23.7 %
Loa Loa (eye worm) neuropeptide F receptor Serotonin 1 (5-HT1) receptor   366 aa 337 aa 22.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Serotonin 1 (5-HT1) receptor   366 aa 335 aa 20.3 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3 (5-HT3) receptor   483 aa 490 aa 31.0 %
Echinococcus granulosus somatostatin receptor Serotonin 1 (5-HT1) receptor   366 aa 297 aa 19.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3 (5-HT3) receptor   483 aa 464 aa 24.8 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 357 aa 33.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1 (5-HT1) receptor   366 aa 350 aa 35.7 %
Echinococcus granulosus rhodopsin orphan GPCR Serotonin 1 (5-HT1) receptor   366 aa 335 aa 20.6 %
Echinococcus multilocularis nAChR subunit Serotonin 3 (5-HT3) receptor   483 aa 495 aa 24.2 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3 (5-HT3) receptor   483 aa 503 aa 22.3 %
Schistosoma mansoni adenoreceptor Serotonin 1 (5-HT1) receptor   366 aa 341 aa 29.9 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1 (5-HT1) receptor   366 aa 426 aa 22.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1 (5-HT1) receptor   366 aa 331 aa 22.4 %
Echinococcus multilocularis dro:myosuppressin receptor Serotonin 1 (5-HT1) receptor   366 aa 368 aa 19.8 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 461 aa 24.3 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Serotonin 1 (5-HT1) receptor   366 aa 324 aa 21.9 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Serotonin 1 (5-HT1) receptor   366 aa 405 aa 26.2 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 477 aa 26.6 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 1 (5-HT1) receptor   366 aa 380 aa 30.3 %
Echinococcus granulosus biogenic amine 5HT receptor Serotonin 1 (5-HT1) receptor   366 aa 403 aa 34.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1 (5-HT1) receptor   366 aa 426 aa 22.5 %
Echinococcus multilocularis serotonin receptor Serotonin 1 (5-HT1) receptor   366 aa 405 aa 34.1 %
Brugia malayi sulfakinin receptor protein Serotonin 1 (5-HT1) receptor   366 aa 342 aa 19.9 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 27.7 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3 (5-HT3) receptor   483 aa 541 aa 25.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 1 (5-HT1) receptor   366 aa 366 aa 21.9 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 358 aa 22.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1 (5-HT1) receptor   366 aa 442 aa 20.4 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 470 aa 26.8 %
Echinococcus granulosus neuropeptide receptor Serotonin 1 (5-HT1) receptor   366 aa 344 aa 22.1 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 360 aa 21.4 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 463 aa 26.8 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3 (5-HT3) receptor   483 aa 489 aa 25.8 %
Schistosoma mansoni amine GPCR Serotonin 1 (5-HT1) receptor   366 aa 402 aa 29.4 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1 (5-HT1) receptor   366 aa 326 aa 24.2 %
Schistosoma mansoni dro/myosuppressin receptor Serotonin 1 (5-HT1) receptor   366 aa 333 aa 20.1 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3 (5-HT3) receptor   483 aa 514 aa 23.2 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Serotonin 1 (5-HT1) receptor   366 aa 355 aa 30.1 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 356 aa 30.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 1 (5-HT1) receptor   366 aa 364 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1 (5-HT1) receptor   366 aa 391 aa 32.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1 (5-HT1) receptor   366 aa 391 aa 17.4 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 344 aa 18.3 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 398 aa 29.1 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 390 aa 21.8 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 325 aa 22.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 1 (5-HT1) receptor   366 aa 366 aa 21.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 482 aa 23.9 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 410 aa 24.1 %
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Serotonin 1 (5-HT1) receptor   366 aa 331 aa 26.0 %
Brugia malayi Cation transporter family protein Serotonin 3 (5-HT3) receptor   483 aa 507 aa 28.2 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3 (5-HT3) receptor   483 aa 394 aa 19.3 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 341 aa 20.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3 (5-HT3) receptor   483 aa 388 aa 21.9 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3 (5-HT3) receptor   483 aa 445 aa 25.4 %
Echinococcus granulosus dro:myosuppressin receptor Serotonin 1 (5-HT1) receptor   366 aa 364 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1 (5-HT1) receptor   366 aa 371 aa 20.2 %
Echinococcus multilocularis serotonin receptor Serotonin 1 (5-HT1) receptor   366 aa 413 aa 24.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.7 %
Schistosoma japonicum Rhodopsin, putative Serotonin 1 (5-HT1) receptor   366 aa 364 aa 20.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Serotonin 1 (5-HT1) receptor   366 aa 373 aa 30.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1 (5-HT1) receptor   366 aa 365 aa 33.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1 (5-HT1) receptor   366 aa 398 aa 21.9 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 452 aa 29.2 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3 (5-HT3) receptor   483 aa 478 aa 25.1 %
Onchocerca volvulus Serotonin 1 (5-HT1) receptor   366 aa 327 aa 20.8 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3 (5-HT3) receptor   483 aa 457 aa 26.9 %
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Serotonin 1 (5-HT1) receptor   366 aa 325 aa 32.9 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 457 aa 24.7 %
Onchocerca volvulus Serotonin 3 (5-HT3) receptor   483 aa 473 aa 27.5 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3 (5-HT3) receptor   483 aa 505 aa 21.2 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3 (5-HT3) receptor   483 aa 484 aa 26.0 %
Echinococcus multilocularis somatostatin receptor Serotonin 1 (5-HT1) receptor   366 aa 299 aa 19.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1 (5-HT1) receptor   366 aa 378 aa 27.5 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1 (5-HT1) receptor   366 aa 326 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Serotonin 1 (5-HT1) receptor   366 aa 347 aa 26.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 1 (5-HT1) receptor   366 aa 350 aa 35.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 465 aa 27.3 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3 (5-HT3) receptor   483 aa 387 aa 25.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3 (5-HT3) receptor   483 aa 482 aa 25.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1 (5-HT1) receptor   366 aa 362 aa 29.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei trypanothione reductase 0.0086 0.0392 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0196 0.1079 0.1077
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.1696 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.1696 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0267 0.0225
Brugia malayi Matrixin family protein 0.0112 0.0552 0.3203
Plasmodium falciparum phd finger protein, putative 0.0032 0.0054 0.032
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0054 0.0127
Plasmodium vivax glutathione reductase, putative 0.0086 0.0392 1
Echinococcus granulosus geminin 0.0184 0.1001 0.2383
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0086 0.0392 0.0364
Treponema pallidum fructose-bisphosphate aldolase 0.0296 0.1696 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.0501 0.1194
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0054 0.0127
Toxoplasma gondii thioredoxin reductase 0.0086 0.0392 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0136 0.0703 0.4155
Brugia malayi hypothetical protein 0.0051 0.0176 0.0842
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0054 0.0191 0.0901
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0054 0.0191 0.4259
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.0755 0.0741
Echinococcus multilocularis muscleblind protein 0.0162 0.0865 0.206
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0054 0.0191 0.4259
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0042 0.5
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0054 0.0191 0.0456
Loa Loa (eye worm) matrixin family protein 0.0248 0.1398 0.8523
Loa Loa (eye worm) hypothetical protein 0.0054 0.0194 0.0942
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.0501 0.1194
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0045 0.0064
Schistosoma mansoni hypothetical protein 0.0184 0.1001 0.2383
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.0218 0.0182
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0054 0.0191 0.0925
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0131 0.0311
Echinococcus granulosus peregrin 0.0032 0.0054 0.0127
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0263 0.1376
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0285 0.1633 0.3887
Brugia malayi PHD-finger family protein 0.0032 0.0054 0.007
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0095 0.0226
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0267 0.0635
Echinococcus multilocularis geminin 0.0184 0.1001 0.2383
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0218 0.1215 0.1219
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0267 0.0635
Echinococcus multilocularis thioredoxin glutathione reductase 0.0087 0.0396 0.0942
Mycobacterium tuberculosis Probable dehydrogenase 0.0196 0.1079 0.1077
Schistosoma mansoni hypothetical protein 0.0158 0.0842 0.2005
Brugia malayi Matrixin family protein 0.0112 0.0552 0.3203
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0054 0.0191 0.4259
Onchocerca volvulus 0.0112 0.0552 0.3746
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.0755 0.0716
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0406 0.2383 0.5675
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Schistosoma mansoni microtubule-associated protein tau 0.0698 0.42 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0054 0.032
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0054 0.0191 0.0901
Loa Loa (eye worm) matrixin family protein 0.027 0.1537 0.9398
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.1167 0.7066
Brugia malayi glutathione reductase 0.0086 0.0392 0.2201
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0218 0.0176
Loa Loa (eye worm) hypothetical protein 0.0136 0.0703 0.4147
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0267 0.0233
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0193 0.0937
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0054 0.0191 0.0456
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0285 0.1633 0.3887
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0213 0.1182 0.2813
Echinococcus granulosus thioredoxin glutathione reductase 0.0087 0.0396 0.0942
Brugia malayi Hemopexin family protein 0.0158 0.0842 0.5029
Onchocerca volvulus 0.0158 0.0842 0.5892
Loa Loa (eye worm) hypothetical protein 0.0162 0.0865 0.5168
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Trichomonas vaginalis set domain proteins, putative 0.024 0.1348 0.7892
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0042 0.5
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.1631 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0176 0.3823
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0136 0.0703 0.0687
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0267 0.0635
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0045 0.0106
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0045 0.0106
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0131 0.0311
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Trypanosoma cruzi trypanothione reductase, putative 0.0086 0.0392 1
Brugia malayi jmjC domain containing protein 0.0038 0.0095 0.0331
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0196 0.1079 0.1077
Onchocerca volvulus Matrilysin homolog 0.0248 0.1398 1
Brugia malayi Muscleblind-like protein 0.0162 0.0865 0.5175
Brugia malayi Pre-SET motif family protein 0.0211 0.1167 0.707
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0196 0.1079 0.1077
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0176 0.3823
Loa Loa (eye worm) hypothetical protein 0.0162 0.0865 0.5168
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0285 0.1633 0.3887
Brugia malayi hypothetical protein 0.0033 0.0063 0.013
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0095 0.0317
Giardia lamblia Fructose-bisphosphate aldolase 0.0296 0.1696 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0218 0.0519
Giardia lamblia PHD finger protein 15 0.0032 0.0054 0.0068
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0285 0.1633 0.3887
Loa Loa (eye worm) hypothetical protein 0.0112 0.0552 0.3193
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0045 0.0106
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0218 0.1215 0.1044
Brugia malayi Matrixin family protein 0.027 0.1537 0.9399
Loa Loa (eye worm) hypothetical protein 0.0032 0.0054 0.0056
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0176 0.3823
Brugia malayi Thioredoxin reductase 0.0086 0.0392 0.2201
Echinococcus granulosus microtubule associated protein 2 0.0698 0.42 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0196 0.1079 0.0905
Onchocerca volvulus Matrix metalloproteinase homolog 0.0248 0.1398 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Onchocerca volvulus Alhambra homolog 0.0032 0.0054 0.0066
Leishmania major hypothetical protein, conserved 0.0051 0.0176 0.3823
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0045 0.0106
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0267 0.0225
Mycobacterium tuberculosis Probable reductase 0.0196 0.1079 0.1077
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.003 0.0042 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0176 0.3823
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0196 0.1079 0.1077
Leishmania major trypanothione reductase 0.0086 0.0392 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0218 0.1215 0.1219
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.0054 0.0191 0.0155
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0045 0.0106
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0285 0.1633 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0218 0.0176
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.0755 0.0575
Echinococcus granulosus muscleblind protein 0.0162 0.0865 0.206
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0267 0.0225
Loa Loa (eye worm) hypothetical protein 0.0112 0.0552 0.3193
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.0218 0.5011
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0054 0.0191 0.4259
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0218 0.1103
Mycobacterium ulcerans hydrolase 0.0136 0.0703 0.0664
Loa Loa (eye worm) thioredoxin reductase 0.0086 0.0392 0.219
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0095 0.0226
Onchocerca volvulus Matrilysin homolog 0.0112 0.0552 0.3746
Plasmodium vivax SET domain protein, putative 0.003 0.0045 0.0064
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0054 0.0191 0.015
Schistosoma mansoni hypothetical protein 0.0184 0.1001 0.2383
Echinococcus multilocularis microtubule associated protein 2 0.0698 0.42 1
Plasmodium falciparum glutathione reductase 0.0086 0.0392 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.0218 0.0519
Loa Loa (eye worm) hypothetical protein 0.0112 0.0552 0.3193
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0045 0.0106
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0095 0.0226
Loa Loa (eye worm) matrix metalloproteinase 0.0112 0.0552 0.3193
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0267 0.6408
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0285 0.1633 0.3887
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0176 0.3823
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0042 0.0101
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0054 0.0191 0.4259
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0285 0.1633 0.3887
Schistosoma mansoni hypothetical protein 0.0032 0.0054 0.0127
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.003 0.0042 0.0101
Brugia malayi Pre-SET motif family protein 0.003 0.0045 0.0014
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.003 0.0042 0.0101
Mycobacterium leprae PROBABLE HYDROLASE 0.0136 0.0703 0.0522
Echinococcus multilocularis peregrin 0.0032 0.0054 0.0127
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0285 0.1633 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0095 0.0226
Echinococcus multilocularis muscleblind protein 1 0.0162 0.0865 0.206
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0054 0.032
Echinococcus multilocularis PHD finger protein rhinoceros 0.0032 0.0054 0.0127
Loa Loa (eye worm) hypothetical protein 0.0051 0.0176 0.0829
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.0218 0.0519
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0054 0.0191 0.0456
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0112 0.0552 0.1313
Plasmodium vivax thioredoxin reductase, putative 0.0086 0.0392 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0285 0.1633 0.3887
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0267 0.0635
Onchocerca volvulus 0.024 0.1348 0.9627
Schistosoma mansoni jumonji domain containing protein 0.0082 0.0369 0.0878
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0045 0.0106
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0176 0.3823
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.1577 0.9665 1
Brugia malayi Matrixin family protein 0.0112 0.0552 0.3203
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0054 0.0056
Plasmodium falciparum thioredoxin reductase 0.0086 0.0392 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0054 0.0191 0.0155
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1696 1
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0054 0.0191 0.4259
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0054 0.0191 0.0937
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0406 0.2383 0.5675
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0054 0.0191 0.4259
Mycobacterium tuberculosis Probable oxidoreductase 0.0218 0.1215 0.1219
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0038 0.009
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0267 0.6408
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0176 0.3823
Brugia malayi Matrixin family protein 0.0112 0.0552 0.3203
Brugia malayi jmjC domain containing protein 0.0104 0.0501 0.2886
Loa Loa (eye worm) glutathione reductase 0.0086 0.0392 0.219
Brugia malayi Bromodomain containing protein 0.0032 0.0054 0.007
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0054 0.032

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.015 ug kg-1 Tested in vivo for antagonistic activity to bradycardic effect of 5-HT in anesthetized rats ChEMBL. 8410988
Inhibition (functional) = 9.1 % Tested for antagonistic activity against 5-hydroxytryptamine 2 receptor from rat thoracic aorta ChEMBL. 8410988
Inhibition (functional) = 9.1 % Tested for antagonistic activity against 5-hydroxytryptamine 2 receptor from rat thoracic aorta ChEMBL. 8410988
Inhibition (functional) = 80.5 % Tested for the antagonistic activity against 5-hydroxytryptamine 3 receptor from guinea pig ileum ChEMBL. 8410988
Inhibition (functional) = 80.5 % Tested for the antagonistic activity against 5-hydroxytryptamine 3 receptor from guinea pig ileum ChEMBL. 8410988
Ki (binding) = 100 nM Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex ChEMBL. 8410988
Ki (binding) = 100 nM Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex ChEMBL. 8410988
Ki (binding) > 1000 nM Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex ChEMBL. 8410988
Ki (binding) > 1000 nM Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex ChEMBL. 8410988
pA2 (functional) = 7.2 Antagonism to 2-methyl-5-HT induced contractions in guinea pig ileum ChEMBL. 8410988

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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