Detailed information for compound 1763662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.809 | Formula: C18H20ClNO3
  • H donors: 3 H acceptors: 3 LogP: 2.69 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc2c3c1c1c(C[C@H]3N(CC2)C)ccc(c1O)O.Cl
  • InChi: 1S/C18H19NO3.ClH/c1-19-7-6-10-2-3-12(9-20)16-15(10)13(19)8-11-4-5-14(21)18(22)17(11)16;/h2-5,13,20-22H,6-9H2,1H3;1H/t13-;/m1./s1
  • InChiKey: IRXYRIKDFYHMOS-BTQNPOSSSA-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 D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667

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
Loa Loa (eye worm) hypothetical protein 0.5818 1 1
Mycobacterium ulcerans hypothetical protein 0.3434 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.572 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.572 0.9706 0.9604
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5818 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5818 1 1
Schistosoma mansoni 6-phosphofructokinase 0.5818 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5818 1 1
Onchocerca volvulus 0.5818 1 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.3434 0.2852 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.3434 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.572 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.3434 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5818 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.5818 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.572 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.572 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.3434 0.2852 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.4 nM Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins ChEMBL. 23727194
EC50 (functional) = 117 nM Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins ChEMBL. 23727194
Efficacy (functional) = 95 % Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation after 15 mins relative to apomorphine ChEMBL. 23727194
Efficacy (functional) = 102 % Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins relative to apomorphine ChEMBL. 23727194
Ki (binding) = 17 nM Displacement of [3H]raclopride from human dopamine D3 receptor expressed in HEK293 cells by scintillation counting analysis ChEMBL. 23727194
Ki (binding) = 43 nM Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells by scintillation counting analysis ChEMBL. 23727194
Ki (binding) = 980 nM Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by scintillation counting analysis ChEMBL. 23727194

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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