Detailed information for compound 302300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.446 | Formula: C18H22N2S
  • H donors: 1 H acceptors: 0 LogP: 3.76 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1[nH]c2c3c1C[C@H]1N(C)CC(=C[C@@H]1c3ccc2)C
  • InChi: 1S/C18H22N2S/c1-4-21-18-14-9-16-13(8-11(2)10-20(16)3)12-6-5-7-15(19-18)17(12)14/h5-8,13,16,19H,4,9-10H2,1-3H3/t13-,16-/m1/s1
  • InChiKey: OLBPMZJOTLBNGF-CZUORRHYSA-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
Bos taurus Dopamine D2 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 Dopamine D2 receptor   444 aa 464 aa 27.4 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 493 aa 26.8 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 417 aa 23.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 464 aa 29.3 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 438 aa 29.9 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.3 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 455 aa 29.5 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 430 aa 30.5 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 28.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 479 aa 22.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 446 aa 31.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D2 receptor   444 aa 466 aa 20.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.7 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 489 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0431 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0348 0.2639 1
Plasmodium falciparum telomerase reverse transcriptase 0.0348 0.2639 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0213 0.0783
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.0177 0.3844
Brugia malayi Telomerase reverse transcriptase 0.0927 0.7234 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.009
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0213 0.0783
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0431 0.3492
Chlamydia trachomatis DNA polymerase I 0.0058 0.0333 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.1234 1
Brugia malayi MH2 domain containing protein 0.0138 0.097 0.1341
Brugia malayi hypothetical protein 0.0273 0.2045 0.2827
Schistosoma mansoni DNA polymerase I 0.0017 0.0006 0.0052
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0045
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0431 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0293 0.0406
Schistosoma mansoni hypothetical protein 0.0056 0.0316 0.2563
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0213 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0348 0.2639 1
Leishmania major telomerase reverse transcriptase, putative 0.0348 0.2639 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0348 0.2639 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0018 0.0045
Trypanosoma brucei telomerase reverse transcriptase 0.0348 0.2639 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.097 0.4742
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0274 0.0378
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.002 0.0033 0.0102
Brugia malayi isocitrate dehydrogenase 0.0018 0.0018 0.0025
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.02 0.0735
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0293 0.1435
Brugia malayi Inositol-1 0.0043 0.0213 0.0294
Schistosoma mansoni hypothetical protein 0.0171 0.1234 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0293 0.1435
Mycobacterium tuberculosis Probable 5'-3' exonuclease 0.0041 0.02 0.4402
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0018 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0293 0.1435
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0213 0.0783
Schistosoma mansoni survival motor neuron protein 0.0056 0.0316 0.2563
Plasmodium vivax telomerase reverse transcriptase, putative 0.0348 0.2639 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0147 0.0719
Schistosoma mansoni inositol monophosphatase 0.0043 0.0213 0.1722
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0431 0.1613
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0018 0.009
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0018 0.0045
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0431 0.2107
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0018 0.0045
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0213 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0018 0.009
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0431 0.2107
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0058 0.0333 0.7629
Brugia malayi DNA polymerase I family protein 0.0017 0.0006 0.0009
Schistosoma mansoni hypothetical protein 0.0034 0.0147 0.1191
Echinococcus multilocularis survival motor neuron protein 1 0.0273 0.2045 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.009
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0213 0.0783
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0431 1
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0431 0.1613
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0274 0.1338
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0018 0.0149
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0147 0.0203
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.02 0.0735
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0293 0.2378
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0213 0.1039
Loa Loa (eye worm) hypothetical protein 0.0273 0.2045 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0316 0.0437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0293 0.2378
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0045
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.02 0.0735
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0018 0.0045
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0213 0.0783
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.02 0.0735
Loa Loa (eye worm) hypothetical protein 0.0017 0.0006 0.0032
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.02 0.0735
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0045
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0431 0.3492
Echinococcus granulosus geminin 0.0171 0.1234 0.6035
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0213 0.0542
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0293 0.1435
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0274 0.0378
Loa Loa (eye worm) hypothetical protein 0.005 0.0274 0.1338
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.097 0.4742
Echinococcus granulosus survival motor neuron protein 1 0.0273 0.2045 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0018 0.009
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0431 1
Loa Loa (eye worm) inositol-1 0.0043 0.0213 0.1039
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.009
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0293 0.2378
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0213 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0213 0.1722
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0293 0.1435
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0018 0.0045
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0213 0.1039
Treponema pallidum DNA polymerase I (polA) 0.0058 0.0333 0.5
Giardia lamblia Telomerase catalytic subunit 0.0348 0.2639 0.5
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.02 0.0735
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0213 1
Mycobacterium ulcerans DNA polymerase I 0.0058 0.0333 0.5765
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0058 0.0333 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0058 0.0333 1
Echinococcus multilocularis geminin 0.0171 0.1234 0.6035
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0018 0.0025

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 67 % Percent change in serum prolactin in adult male Dawley rats after intraperitoneal administration. ChEMBL. 8096548
EDmin (functional) = 25 mg kg-1 Conditioned avoidance response in rats after oral administration ChEMBL. 8096548
EDmin (functional) = 40 mg kg-1 Tested for the presence of catalepsy(CAT) in rats after oral administration ChEMBL. 8096548
EDmin (functional) > 100 mg kg-1 Tested for the apomorphine climbing behavior in mice after oral administration ChEMBL. 8096548
EDmin (functional) > 100 mg kg-1 Tested for the apomorphine climbing behavior in mice after oral administration ChEMBL. 8096548
IC50 (binding) = 0.92 uM Competition in vitro with the dopamine receptor D2 anatagonist [3H]-spiperone, for binding sites on calf caudate membranes. ChEMBL. 8096548
IC50 (binding) = 0.92 uM Competition in vitro with the dopamine receptor D2 anatagonist [3H]-spiperone, for binding sites on calf caudate membranes. ChEMBL. 8096548

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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