Detailed information for compound 265271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.438 | Formula: C22H23N3
  • H donors: 1 H acceptors: 1 LogP: 3.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)/C=C/C1=CCN(CC1)CCc1cc2c(n1)[nH]ccc2
  • InChi: 1S/C22H23N3/c1-2-5-18(6-3-1)8-9-19-10-14-25(15-11-19)16-12-21-17-20-7-4-13-23-22(20)24-21/h1-10,13,17H,11-12,14-16H2,(H,23,24)/b9-8+
  • InChiKey: ZCOIFCGQTTYDFL-CMDGGOBGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D4 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0504 0.0655 1
Schistosoma mansoni histone deacetylase 4 5 0.0057 0.0052 0.0507
Plasmodium falciparum histone deacetylase 2 0.0057 0.0052 0.0052
Loa Loa (eye worm) histone deacetylase 11 0.0029 0.0015 0.0236
Toxoplasma gondii histone deacetylase HDAC2 0.0074 0.0075 0.0075
Plasmodium vivax histone deacetylase, putative 0.0057 0.0052 0.0052
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0504 0.0655 1
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0052 0.08
Echinococcus multilocularis histone deacetylase 6 0.0057 0.0052 0.0507
Mycobacterium tuberculosis Probable oxidoreductase 0.0504 0.0655 0.0655
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0504 0.0655 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.7445 1 1
Plasmodium falciparum histone deacetylase, putative 0.0057 0.0052 0.0052
Onchocerca volvulus 0.0504 0.0655 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0029 0.0015 0.015
Echinococcus multilocularis microtubule associated protein 2 0.0785 0.1033 1
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0504 0.0655 0.0655
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0504 0.0655 0.6335
Giardia lamblia Histone deacetylase 0.0074 0.0075 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0504 0.0655 0.0655
Brugia malayi Histone deacetylase family protein 0.0057 0.0052 0.08
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0052 0.08
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0504 0.0655 1
Trichomonas vaginalis hypothetical protein 0.7445 1 1
Echinococcus granulosus histone deacetylase 6 0.0063 0.006 0.0585
Plasmodium falciparum histone deacetylase 1 0.0074 0.0075 0.0075
Schistosoma mansoni histone deacetylase 0.0074 0.0075 0.0727
Echinococcus granulosus histone deacetylase 1 0.0074 0.0075 0.0727
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.7445 1 1
Loa Loa (eye worm) oxidoreductase 0.0504 0.0655 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0504 0.0655 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0504 0.0655 1
Echinococcus granulosus histone deacetylase 7 0.0057 0.0052 0.0507
Schistosoma mansoni dihydropteridine reductase 0.0504 0.0655 0.6335
Plasmodium vivax histone deacetylase, putative 0.0029 0.0015 0.0015
Onchocerca volvulus 0.0504 0.0655 1
Toxoplasma gondii histone deacetylase HDAC3 0.0074 0.0075 0.0075
Schistosoma mansoni microtubule-associated protein tau 0.0785 0.1033 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.7445 1 1
Echinococcus multilocularis histone deacetylase 6 0.0063 0.006 0.0585
Plasmodium vivax histone deacetylase 1, putative 0.0074 0.0075 0.0075
Brugia malayi Histone deacetylase 1 0.0074 0.0075 0.1148
Trypanosoma brucei oxidoreductase-like protein 0.0504 0.0655 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0075 0.1148
Leishmania major histone deacetylase, putative 0.0057 0.0052 0.08
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.0075 0.1148
Brugia malayi histone deacetylase 11 0.0029 0.0015 0.0236
Echinococcus multilocularis histone deacetylase 6 0.0057 0.0052 0.0507
Loa Loa (eye worm) retinol dehydrogenase 12 0.0504 0.0655 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0504 0.0655 1
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0504 0.0655 0.0655
Mycobacterium tuberculosis Possible oxidoreductase 0.0504 0.0655 0.0655
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0504 0.0655 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.7445 1 1
Leishmania major pteridine reductase 1 0.0504 0.0655 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0504 0.0655 0.6335
Schistosoma mansoni histone deacetylase hda2 0.0029 0.0015 0.015
Loa Loa (eye worm) hypothetical protein 0.0504 0.0655 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0504 0.0655 0.0655
Echinococcus granulosus histone deacetylase 3 0.0074 0.0075 0.0727
Loa Loa (eye worm) histone deacetylase 1 0.0074 0.0075 0.1148
Loa Loa (eye worm) histone deacetylase 0.0057 0.0052 0.08
Leishmania major histone deacetylase, putative 0.0074 0.0075 0.1148
Trypanosoma brucei histone deacetylase, putative 0.0057 0.0052 0.08
Loa Loa (eye worm) histone deacetylase 3 0.0074 0.0075 0.1148
Trypanosoma brucei histone deacetylase 2 0.0029 0.0015 0.0236
Echinococcus multilocularis histone deacetylase 8 0.0029 0.0015 0.015
Plasmodium falciparum enoyl-acyl carrier reductase 0.7445 1 1
Leishmania major histone deacetylase, putative 0.0057 0.0052 0.08
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0504 0.0655 0.6335
Trypanosoma brucei histone deacetylase 1 0.0074 0.0075 0.1148
Schistosoma mansoni histone deacetylase hda2 0.0063 0.006 0.0585
Brugia malayi histone deacetylase 1 (HD1) 0.0074 0.0075 0.1148
Plasmodium vivax histone deacetylase 2, putative 0.0057 0.0052 0.0052
Echinococcus granulosus histone deacetylase 0.0057 0.0052 0.0507
Echinococcus multilocularis histone deacetylase 3 0.0074 0.0075 0.0727
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0504 0.0655 0.0655
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0504 0.0655 0.0655
Loa Loa (eye worm) histone deacetylase 7A 0.0057 0.0052 0.08
Echinococcus multilocularis histone deacetylase 0.0057 0.0052 0.0507
Echinococcus granulosus histone deacetylase 6 0.0057 0.0052 0.0507
Trypanosoma brucei histone deacetylase 3 0.0057 0.0052 0.08
Brugia malayi histone deacetylase 3 (HD3) 0.0074 0.0075 0.1148
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0504 0.0655 1
Echinococcus multilocularis histone deacetylase 1 0.0074 0.0075 0.0727
Leishmania major oxidoreductase-like protein 0.0504 0.0655 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.7445 1 1
Echinococcus granulosus microtubule associated protein 2 0.0785 0.1033 1
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0052 0.08
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0504 0.0655 0.0655
Toxoplasma gondii histone deacetylase HDAC5 0.0029 0.0015 0.0015
Trypanosoma brucei histone deacetylase 4 0.0057 0.0052 0.08
Toxoplasma gondii histone deacetylase HDAC4 0.0029 0.0015 0.0015
Mycobacterium tuberculosis Possible oxidoreductase 0.0504 0.0655 0.0655
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0504 0.0655 0.0655
Trypanosoma brucei pteridine reductase 1 0.0504 0.0655 1
Echinococcus granulosus histone deacetylase 8 0.0029 0.0015 0.015
Echinococcus multilocularis histone deacetylase 7 0.0057 0.0052 0.0507
Schistosoma mansoni histone deacetylase 0.0074 0.0075 0.0727
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0504 0.0655 0.0655
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.0075 0.1148
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0504 0.0655 0.0655
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.7445 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0013 0.0194
Toxoplasma gondii histone deacetylase HDAC1 0.0057 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0033 0.0021 0.0318
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0504 0.0655 1
Schistosoma mansoni histone deacetylase 4 5 0.0057 0.0052 0.0507
Echinococcus granulosus histone deacetylase 6 0.0057 0.0052 0.0507
Trypanosoma cruzi histone deacetylase, putative 0.0029 0.0015 0.0236
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0504 0.0655 0.0655
Trypanosoma cruzi histone deacetylase, putative 0.0029 0.0015 0.0236
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0504 0.0655 1
Leishmania major histone deacetylase, putative 0.0074 0.0075 0.1148
Brugia malayi Histone deacetylase family protein 0.0057 0.0052 0.08
Loa Loa (eye worm) hypothetical protein 0.0029 0.0015 0.0236

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells ChEMBL. 10098669
Ki (binding) = 25 nM Ability to displace [3H]-spiperone from cloned human dopamine D3 receptor stably expressed in CHO cells ChEMBL. 10098669
Ki (binding) = 30 nM Ability to displace [3H]-spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells ChEMBL. 10098669
Ki (binding) = 30 nM Ability to displace [3H]-spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells ChEMBL. 10098669
Ki (binding) = 1300 nM Ability to displace [3H]-spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells ChEMBL. 10098669
Ki (binding) = 1300 nM Ability to displace [3H]-spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells ChEMBL. 10098669

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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