Detailed information for compound 1718315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.642 | Formula: C25H34N6OS
  • H donors: 2 H acceptors: 2 LogP: 3.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN([C@H]1CCc2c(C1)sc(n2)N)CCN1CCN(CC1)C(=O)c1c[nH]c2c1cccc2
  • InChi: 1S/C25H34N6OS/c1-2-9-30(18-7-8-22-23(16-18)33-25(26)28-22)13-10-29-11-14-31(15-12-29)24(32)20-17-27-21-6-4-3-5-19(20)21/h3-6,17-18,27H,2,7-16H2,1H3,(H2,26,28)/t18-/m0/s1
  • InChiKey: SJIPQSFBLAVVRK-SFHVURJKSA-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 Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D3 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 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
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D3 receptor   446 aa 489 aa 22.9 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D3 receptor   446 aa 501 aa 28.5 %
Echinococcus multilocularis biogenic amine (5HT) receptor Dopamine D3 receptor   446 aa 499 aa 30.9 %
Schistosoma mansoni amine GPCR Dopamine D3 receptor   446 aa 420 aa 31.4 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Loa Loa (eye worm) hypothetical protein Dopamine D3 receptor   446 aa 425 aa 21.4 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D3 receptor   446 aa 478 aa 22.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Loa Loa (eye worm) TYRA-2 protein Dopamine D3 receptor   446 aa 494 aa 24.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 460 aa 21.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 463 aa 29.8 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 434 aa 19.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 426 aa 28.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D3 receptor   446 aa 455 aa 28.6 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pol-related 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.3965 0.3965
Mycobacterium ulcerans oxidoreductase 0.0244 1 1
Echinococcus multilocularis aldo keto reductase 0.0244 1 1
Loa Loa (eye worm) oxidoreductase 0.0244 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.3837 0.3654
Onchocerca volvulus 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Schistosoma mansoni potassium channel beta 0.0071 0.146 0.146
Onchocerca volvulus 0.0244 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0288 0.0288
Giardia lamblia Aldose reductase 0.0244 1 0.5
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0071 0.146 0.146
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0071 0.146 0.146
Leishmania major trypanothione reductase 0.0047 0.0288 0.0288
Mycobacterium tuberculosis Probable reductase 0.0107 0.3249 0.3049
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0244 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0071 0.146 0.146
Onchocerca volvulus 0.0244 1 1
Brugia malayi hypothetical protein 0.0122 0.3965 0.3965
Entamoeba histolytica aldose reductase, putative 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.3249 0.3049
Leishmania major aldo-keto reductase-like protein 0.0244 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.3249 0.3049
Giardia lamblia Aldose reductase 0.0244 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0244 1 1
Loa Loa (eye worm) oxidoreductase 0.0244 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0244 1 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0288 0.0288
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Loa Loa (eye worm) oxidoreductase 0.0244 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0071 0.146 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0288 0.0288
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0244 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0071 0.146 0.1206
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Echinococcus granulosus aldehyde reductase 0.0174 0.6518 0.6518
Onchocerca volvulus 0.0244 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.3249 0.3049
Trichomonas vaginalis aldo/keto reductase, putative 0.0244 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0244 1 1
Brugia malayi glutathione reductase 0.0047 0.0288 0.0288
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.3249 0.3049
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0244 1 1
Brugia malayi NADH-dependent xylose reductase 0.0071 0.146 0.146
Loa Loa (eye worm) oxidoreductase 0.0244 1 1
Toxoplasma gondii aldo-keto reductase 0.0071 0.146 0.146
Mycobacterium tuberculosis Probable oxidoreductase 0.0244 1 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.0288 0.1974
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Echinococcus granulosus hypothetical protein 0.0244 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Trypanosoma brucei prostaglandin f synthase 0.0244 1 1
Echinococcus multilocularis aldo keto reductase 0.0244 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0288 0.0288
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0288 0.1974
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.3965 0.3965
Onchocerca volvulus 0.0071 0.146 0.146
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0244 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0174 0.6518 0.5922
Schistosoma mansoni aldo-keto reductase 0.0244 1 1
Toxoplasma gondii aldose reductase, putative 0.0244 1 1
Echinococcus multilocularis aldo keto reductase 0.0244 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.3837 0.3654
Loa Loa (eye worm) oxidoreductase 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.922 0.9196
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Entamoeba histolytica aldose reductase, putative 0.0244 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Entamoeba histolytica aldose reductase, putative 0.0244 1 1
Onchocerca volvulus 0.0244 1 1
Leishmania major prostaglandin f synthase, putative 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0071 0.146 0.146
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.0288 0.1974
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0071 0.146 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0071 0.146 0.146
Onchocerca volvulus 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Echinococcus granulosus aldo keto reductase 0.0244 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0071 0.146 0.146
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0244 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Brugia malayi Thioredoxin reductase 0.0047 0.0288 0.0288
Plasmodium falciparum glutathione reductase 0.0047 0.0288 0.1974
Echinococcus granulosus voltage gated potassium channel subunit 0.0071 0.146 0.146
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.3249 0.2095
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0244 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.3249 0.3049
Toxoplasma gondii thioredoxin reductase 0.0047 0.0288 0.0288
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.3837 0.2784
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0071 0.146 0.146
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0071 0.146 0.146
Plasmodium vivax aldehyde reductase, putative 0.0071 0.146 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Echinococcus granulosus aldo keto reductase 0.0244 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0288 0.0288
Trichomonas vaginalis aldo-keto reductase, putative 0.0244 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0244 1 1
Echinococcus multilocularis aldo keto reductase 0.0244 1 1
Echinococcus multilocularis aldehyde reductase 0.0174 0.6518 0.6518
Trypanosoma cruzi aldo-keto reductase 0.0244 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.3837 0.3654
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0244 1 1
Schistosoma mansoni aldo-keto reductase 0.0244 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.3965 0.3965
Mycobacterium tuberculosis Conserved protein 0.0071 0.146 0.1206
Onchocerca volvulus Huntingtin homolog 0.0122 0.3965 0.3965
Echinococcus granulosus aldo keto reductase 0.0244 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0071 0.146 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.87 nM Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 22642365
EC50 (functional) = 86.4 nM Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 22642365
Emax (functional) = 91.6 % Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay relative to dopamine ChEMBL. 22642365
Emax (functional) = 100 % Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay relative to dopamine ChEMBL. 22642365
Ki (binding) = 1.09 nM Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells ChEMBL. 22642365
Ki (binding) = 902 nM Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells ChEMBL. 22642365

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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