Detailed information for compound 923325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.669 | Formula: C29H40F3N7O
  • H donors: 2 H acceptors: 3 LogP: 5.08 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1c([nH]c2c1cccc2)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F)C
  • InChi: 1S/C29H40F3N7O/c1-28(2,3)27-35-23(29(30,31)32)18-24(36-27)39-16-14-38(15-17-39)13-9-8-12-33-26(40)25-21(19-37(4)5)20-10-6-7-11-22(20)34-25/h6-7,10-11,18,34H,8-9,12-17,19H2,1-5H3,(H,33,40)
  • InChiKey: DKBPQSXNYNGHQK-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

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
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0022 0.0514 0.1258
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0012 0.0078 0.0078
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0246 1 0.5
Brugia malayi hypothetical protein 0.0035 0.1031 0.2264
Plasmodium vivax peptide deformylase, putative 0.0246 1 1
Echinococcus granulosus glycogen phosphorylase 0.0105 0.4011 0.8808
Plasmodium falciparum peptide deformylase 0.0246 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.4011 1
Schistosoma mansoni glycogen phosphorylase 0.0105 0.4011 1
Trypanosoma brucei Peptide deformylase 2 0.0094 0.3545 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Onchocerca volvulus 0.0035 0.1031 0.2264
Loa Loa (eye worm) glycogen phosphorylase 0.0105 0.4011 0.9935
Loa Loa (eye worm) hypothetical protein 0.0012 0.0078 0.0194
Entamoeba histolytica glycogen phosphorylase, putative 0.0045 0.1485 0.3703
Trypanosoma brucei Polypeptide deformylase 1 0.0094 0.3545 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0012 0.0078 0.0172
Schistosoma mansoni glycogen phosphorylase 0.0105 0.4011 1
Brugia malayi Peptidase family M1 containing protein 0.0118 0.4554 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0246 1 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0012 0.0078 0.0195
Treponema pallidum polypeptide deformylase (def) 0.0246 1 0.5
Toxoplasma gondii hypothetical protein 0.0246 1 1
Mycobacterium ulcerans peptide deformylase 0.0246 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.1031 0.2909
Toxoplasma gondii aminopeptidase N protein 0.0012 0.0078 0.0078
Onchocerca volvulus 0.0012 0.0078 0.0172
Entamoeba histolytica aminopeptidase, putative 0.0035 0.1031 0.2571
Giardia lamblia Glycogen phosphorylase 0.0105 0.4011 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0035 0.1031 0.096
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0012 0.0078 0.0221
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Schistosoma mansoni glycogen phosphorylase 0.0045 0.1485 0.3703
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0035 0.1031 0.2571
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.4011 0.8808
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0.1031 0.2571
Brugia malayi carbohydrate phosphorylase 0.0105 0.4011 0.8808
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0012 0.0078 0.0078
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0022 0.0514 0.113
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0094 0.3545 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0246 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0.1031 0.2571
Chlamydia trachomatis glycogen phosphorylase 0.0105 0.4011 0.4011
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0012 0.0078 0.0194
Toxoplasma gondii aminopeptidase N, putative 0.0012 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0012 0.0078 0.0194
Loa Loa (eye worm) hypothetical protein 0.0022 0.0514 0.1274
Brugia malayi TATA binding protein associated factor 0.0012 0.0078 0.0172
Onchocerca volvulus 0.0118 0.4554 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0094 0.3545 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0012 0.0078 0.0172
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0012 0.0078 0.0221
Echinococcus multilocularis Glycosyl transferase, family 35 0.0105 0.4011 0.8808
Onchocerca volvulus Glycogen phosphorylase homolog 0.0105 0.4011 0.8808
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0035 0.1031 0.2264
Loa Loa (eye worm) hypothetical protein 0.0105 0.4037 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.1031 0.2749
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.4011 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.3084 0.764
Entamoeba histolytica glycogen phosphorylase, putative 0.0045 0.1485 0.3703
Loa Loa (eye worm) hypothetical protein 0.0022 0.0514 0.1274
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0012 0.0078 0.0172
Brugia malayi Peptidase family M1 containing protein 0.0012 0.0078 0.0172
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0012 0.0078 0.0172
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0022 0.0514 0.1283
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0035 0.1031 0.2571
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0045 0.1485 0.1485
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0012 0.0078 0.0195
Trypanosoma cruzi aminopeptidase, putative 0.0035 0.1031 0.2749
Loa Loa (eye worm) TATA binding protein associated factor 0.0012 0.0078 0.0194
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Echinococcus granulosus glycogen phosphorylase 0.0105 0.4011 0.8808
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.4011 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0012 0.0078 0.0078
Echinococcus granulosus Glycosyl transferase family 35 0.0105 0.4011 0.8808
Echinococcus granulosus aminopeptidase N 0.0118 0.4554 1
Brugia malayi hypothetical protein 0.0012 0.0078 0.0172
Loa Loa (eye worm) aminopeptidase N 0.0035 0.1031 0.2554
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.4011 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.1031 0.2749
Entamoeba histolytica glycogenphosphorylase, putative 0.0045 0.1485 0.3703
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.1031 0.2909
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0.1031 0.2749
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0012 0.0078 0.0195
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0045 0.1485 0.1418
Toxoplasma gondii aminopeptidase n, putative 0.0012 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0012 0.0078 0.0194
Brugia malayi Peptidase family M1 containing protein 0.0035 0.1031 0.2264
Schistosoma mansoni aminopeptidase A (M01 family) 0.0012 0.0078 0.0195
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0094 0.3545 1
Leishmania major polypeptide deformylase-like protein, putative 0.0094 0.3545 1
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.4011 0.8808
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0012 0.0078 0.0078
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0.1031 0.2749
Trypanosoma cruzi Peptide deformylase 2, putative 0.0094 0.3545 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0035 0.1031 0.2264
Loa Loa (eye worm) peptidase family M1 containing protein 0.0095 0.3601 0.892
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0.1031 0.2749
Echinococcus multilocularis aminopeptidase N 0.0118 0.4554 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay ChEMBL. 25126833
IC50 (binding) = 311 nM Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay ChEMBL. 25126833
Inhibition (binding) < 21 % Inverse agonist activity at D3R in human U2OS cells assessed as inhibition of basal activity at 500 nM by beta-galactosidase based beta-arrestin recruitment assay ChEMBL. 25126833
Ki (binding) = 25 nM Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method ChEMBL. 25126833
Ki (binding) = 527 nM Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method ChEMBL. 25126833

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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