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

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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