Detailed information for compound 1545479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.873 | Formula: C20H22ClN5O3
  • H donors: 2 H acceptors: 4 LogP: 2.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)c1cc(Cl)nc2c1cccc2)CC
  • InChi: 1S/C20H22ClN5O3/c1-3-5-10-26-17(22)16(18(27)24-20(26)29)25(4-2)19(28)13-11-15(21)23-14-9-7-6-8-12(13)14/h6-9,11H,3-5,10,22H2,1-2H3,(H,24,27,29)
  • InChiKey: XVNRDKFKGYYFQE-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 glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0337 0.0337
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0337 0.0337
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1362 0.1315
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0058 0.0058
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0333 0.9775 0.9745
Schistosoma mansoni hypothetical protein 0.0053 0.1362 0.1362
Schistosoma mansoni hypothetical protein 0.0019 0.0337 0.0337
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0333 0.9775 0.9745
Loa Loa (eye worm) hypothetical protein 0.006 0.1576 0.1527
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1576 0.1527
Trypanosoma brucei poly(ADP-ribose) glycohydrolase, putative 0.034 1 1
Schistosoma mansoni survival motor neuron protein 0.0053 0.1362 0.1362
Echinococcus granulosus survival motor neuron protein 1 0.026 0.7602 0.7602
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0337 0.0337
Schistosoma mansoni hypothetical protein 0.0019 0.0337 0.0337
Loa Loa (eye worm) hypothetical protein 0.026 0.7602 0.7588
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1576 0.153
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.034 1 1
Schistosoma mansoni cpg binding protein 0.0032 0.0716 0.0716
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0337 0.0284
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.1479 0.0349
Schistosoma mansoni cpg binding protein 0.0033 0.077 0.077
Mycobacterium tuberculosis Conserved hypothetical protein 0.0175 0.5037 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1576 0.153
Brugia malayi CXXC zinc finger family protein 0.0032 0.0716 0.0665
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0157 0.4502 0.3772
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0716 0.0661
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.4502 0.3772
Echinococcus multilocularis poly(ADP ribose) glycohydrolase 0.034 1 1
Echinococcus multilocularis cpg binding protein 0.0033 0.077 0.077
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.1783 0.1783
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0337 0.0337
Schistosoma mansoni hypothetical protein 0.0041 0.1002 0.1002
Onchocerca volvulus 0.0053 0.1362 1
Schistosoma mansoni poly(ADP-ribose) glycohydrolase 0.034 1 1
Echinococcus granulosus cpg binding protein 0.0033 0.077 0.077
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0058 0.0058
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0337 0.0281
Loa Loa (eye worm) hypothetical protein 0.0019 0.0337 0.0281
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1002 0.0953
Mycobacterium ulcerans hypothetical protein 0.0175 0.5037 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0337 0.0337
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.0151 0.4323 0.3416
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0333 0.9775 0.9745
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0337 0.0284
Loa Loa (eye worm) Poly(ADP-ribose) glycohydrolase 0.034 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1002 0.095
Schistosoma mansoni hypothetical protein 0.0019 0.0337 0.0337
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.1567 0.0219
Schistosoma mansoni cpg binding protein 0.0033 0.077 0.077
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.7602 0.7602
Schistosoma mansoni hypothetical protein 0.0019 0.0337 0.0337
Leishmania major mitochondrial DNA polymerase beta 0.0333 0.9775 1
Brugia malayi hypothetical protein 0.026 0.7602 0.7589
Echinococcus granulosus polyADP ribose glycohydrolase 0.034 1 1
Entamoeba histolytica hypothetical protein 0.034 1 1
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.034 1 1
Entamoeba histolytica poly(ADP-ribose) glycohydrolase, putative 0.034 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.0337 0.0337
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.034 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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