Detailed information for compound 37602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.36 | Formula: C23H24BrN3O2
  • H donors: 2 H acceptors: 2 LogP: 4.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(Br)c2c(c1O)cccc2)NCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C23H24BrN3O2/c24-21-16-20(22(28)19-9-5-4-8-18(19)21)23(29)25-10-11-26-12-14-27(15-13-26)17-6-2-1-3-7-17/h1-9,16,28H,10-15H2,(H,25,29)
  • InChiKey: KOUYXAYVESBRAY-UHFFFAOYSA-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 D2 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D3 Starlite/ChEMBL No 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
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.3567 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0368 0.5997 0.5997
Toxoplasma gondii ABC1 family protein 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0219 0.3305 0.3305
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0216 0.0216
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0243 0.3734 0.6227
Brugia malayi hypothetical protein 0.024 0.3685 0.3685
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0368 0.5997 1
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Onchocerca volvulus Dual oxidase homolog 0.0589 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0368 0.5997 1
Schistosoma mansoni hypothetical protein 0.0049 0.0225 0.0602
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0368 0.5997 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0368 0.5997 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.4996 0.4996
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0277 0.4342 0.724
Schistosoma mansoni sterol O-acyltransferase 1 0.0243 0.3734 1
Leishmania major ferric reductase, putative 0.0277 0.4342 0.724
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Brugia malayi P38 map kinase family protein 2 0.0368 0.5997 0.5997
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0262 0.4086 0.4086
Treponema pallidum hypothetical protein 0.0079 0.0767 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.3685 0.6146
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0225 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Echinococcus granulosus sodium channel protein 0.0191 0.28 0.467
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Loa Loa (eye worm) hypothetical protein 0.0243 0.3734 0.3734
Echinococcus multilocularis mitogen activated protein kinase 11 0.0368 0.5997 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0277 0.4342 0.724
Mycobacterium leprae conserved hypothetical protein 0.0037 0 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0172 0.2453 0.2453
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0368 0.5997 1
Mycobacterium ulcerans hypothetical protein 0.0037 0 0.5
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0277 0.4342 0.724
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2453 0.6004
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0216 0.0216
Loa Loa (eye worm) blistered cuticle protein 3 0.0589 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0191 0.28 0.467
Mycobacterium ulcerans lipase LipD 0.0037 0 0.5
Entamoeba histolytica hypothetical protein 0.0079 0.0767 0.5
Echinococcus multilocularis sodium channel protein 0.0191 0.28 0.467
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0262 0.4086 0.4086
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.2621 0.6415
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0368 0.5997 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0368 0.5997 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0216 0.0216
Mycobacterium leprae Probable lipase LipE 0.0037 0 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0191 0.28 0.467
Onchocerca volvulus 0.0049 0.0225 0.0225
Mycobacterium ulcerans beta-lactamase 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.024 0.3685 0.3685
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.4086 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0368 0.5997 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0368 0.5997 1
Echinococcus granulosus survival motor neuron protein 1 0.024 0.3685 0.6146
Loa Loa (eye worm) hypothetical protein 0.0048 0.0216 0.0216
Echinococcus granulosus sterol O acyltransferase 1 0.0243 0.3734 0.6227
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.2621 0.6415
Schistosoma mansoni survival motor neuron protein 0.0049 0.0225 0.0602

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10 uM Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D2 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D2 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference

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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