Detailed information for compound 1513851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.489 | Formula: C29H32Cl2FN3
  • H donors: 0 H acceptors: 0 LogP: 7.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(CN1CCN(CC1)c1cccc(c1Cl)Cl)CCN(Cc1ccc2c(c1)Cc1c2cccc1)C
  • InChi: 1S/C29H32Cl2FN3/c1-33(19-21-9-10-26-23(17-21)18-22-5-2-3-6-25(22)26)12-11-24(32)20-34-13-15-35(16-14-34)28-8-4-7-27(30)29(28)31/h2-10,17,24H,11-16,18-20H2,1H3
  • InChiKey: KROSHEKWTTXFGB-UHFFFAOYSA-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
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 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 hypothetical protein 0.0022 0.036 0.0328
Toxoplasma gondii Erv1 / Alr family protein 0.0038 0.0825 0.2153
Brugia malayi beta-lactamase family protein 0.004 0.088 0.1064
Trypanosoma brucei hypothetical protein, conserved 0.004 0.088 0.2409
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0038 0.0825 0.1862
Leishmania major telomerase reverse transcriptase, putative 0.0095 0.2519 1
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Mycobacterium ulcerans beta-lactamase 0.004 0.088 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.0825 0.2153
Trypanosoma brucei telomerase reverse transcriptase 0.0095 0.2519 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.088 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.1096 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.098 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0038 0.0825 0.2153
Leishmania major hypothetical protein, conserved 0.004 0.088 0.2409
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.1096 1
Plasmodium vivax hypothetical protein, conserved 0.004 0.088 0.2409
Mycobacterium leprae Probable lipase LipE 0.004 0.088 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0095 0.2519 1
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.088 0.2409
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0095 0.2519 1
Brugia malayi beta-lactamase 0.004 0.088 0.1064
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0038 0.0825 0.2153
Brugia malayi beta-lactamase family protein 0.004 0.088 0.1064
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0038 0.0825 0.192
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.1096 0.3408
Mycobacterium ulcerans lipase LipD 0.004 0.088 0.5
Giardia lamblia Telomerase catalytic subunit 0.0095 0.2519 1
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.088 0.1987
Brugia malayi acetyltransferase, GNAT family protein 0.016 0.4429 0.6091
Loa Loa (eye worm) beta-lactamase 0.004 0.088 0.1278
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.088 0.1278
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0038 0.0825 0.2153
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.088 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0038 0.0825 0.2153
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.1096 0.255
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.088 0.1987
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.088 0.2409
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.1096 0.3408
Brugia malayi Augmenter of liver regeneration 0.0038 0.0825 0.0986
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.088 0.1064
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0038 0.0825 0.2153
Toxoplasma gondii ABC1 family protein 0.004 0.088 0.2409
Toxoplasma gondii RNA-directed DNA polymerase 0.0095 0.2519 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.1096 0.3408
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.088 0.2048
Mycobacterium leprae conserved hypothetical protein 0.004 0.088 0.5
Mycobacterium ulcerans hypothetical protein 0.004 0.088 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0038 0.0825 0.1142
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.016 0.4429 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.016 0.4429 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0095 0.2519 1
Loa Loa (eye worm) acetyltransferase 0.016 0.4429 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.088 0.1987
Echinococcus granulosus histone acetyltransferase KAT2B 0.0155 0.4296 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.7201 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0038 0.0825 0.2153
Brugia malayi Telomerase reverse transcriptase 0.0253 0.7189 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0038 0.0825 0.2153
Loa Loa (eye worm) hypothetical protein 0.004 0.088 0.1278
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.098 0.2872
Plasmodium falciparum telomerase reverse transcriptase 0.0095 0.2519 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay ChEMBL. 21495689
IC50 (functional) Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis ChEMBL. 21495689
IC50 (functional) = 918 nM Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis ChEMBL. 21495689
Inhibition (binding) < 50 % Displacement of [3H]8-OH-DPAT from 5HT1A receptor at 10 uM ChEMBL. 21495689
Ki (binding) = 393 nM Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting ChEMBL. 21495689
Ki (binding) = 2060 nM Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting ChEMBL. 21495689
Ki (binding) = 2580 nM Displacement of [125I]DOI from 5HT2A receptor ChEMBL. 21495689

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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