Detailed information for compound 508706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.934 | Formula: C21H29ClN4O2
  • H donors: 1 H acceptors: 2 LogP: 4.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1ccc(cc1Cn1nc(cc1C)C(=O)NN1CCCCC1)Cl)C
  • InChi: 1S/C21H29ClN4O2/c1-15(2)14-28-20-8-7-18(22)12-17(20)13-26-16(3)11-19(23-26)21(27)24-25-9-5-4-6-10-25/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
  • InChiKey: NJTGRADPSAWKQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0383 0.0622
Loa Loa (eye worm) hypothetical protein 0.0153 0.1079 1
Schistosoma mansoni hypothetical protein 0.0171 0.1229 0.2651
Plasmodium falciparum basic transcription factor 3b, putative 0.0029 0.008 0.5
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0019 0.0001 0.0092
Schistosoma mansoni transcription factor btf3 0.0029 0.008 0.0052
Trypanosoma cruzi transcription factor btf3, putative 0.0029 0.008 0.2027
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0673 0.5287 1
Trypanosoma cruzi transcription factor btf3, putative 0.0029 0.008 0.2027
Schistosoma mansoni hypothetical protein 0.0171 0.1229 0.2651
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1256 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.008 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0383 0.3528
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0354 0.2708 1
Loa Loa (eye worm) transcription factor SMAD2 0.0099 0.0647 0.5982
Echinococcus multilocularis microtubule associated protein 2 0.0573 0.4476 0.845
Leishmania major basic transcription factor 3a, putative 0.0029 0.008 0.2027
Brugia malayi Calcitonin receptor-like protein seb-1 0.0083 0.0515 0.4754
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0083 0.0515 0.4754
Schistosoma mansoni microtubule-associated protein tau 0.0573 0.4476 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1256 1 0.5
Trypanosoma brucei transcription factor BTF3, putative 0.0029 0.008 0.2027
Schistosoma mansoni hypothetical protein 0.0057 0.0303 0.0556
Brugia malayi Latrophilin receptor protein 2 0.0026 0.0057 0.0502
Brugia malayi hypothetical protein 0.0153 0.1079 1
Echinococcus granulosus geminin 0.0171 0.1229 0.2651
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0087 0.0781
Loa Loa (eye worm) hypothetical protein 0.0083 0.0515 0.4754
Plasmodium vivax basic transcription factor 3b, putative 0.0029 0.008 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0383 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0026 0.0057 0.0502
Entamoeba histolytica transcription factor BTF3, putative 0.0029 0.008 0.21
Brugia malayi beta-NAC-like protein 0.0029 0.008 0.0715
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0083 0.0515 0.4754
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0383 1
Brugia malayi latrophilin 2 splice variant baaae 0.0057 0.0303 0.2786
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0902 0.7137 1
Onchocerca volvulus 0.0153 0.1079 0.5
Echinococcus multilocularis geminin 0.0171 0.1229 0.224
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0383 0.0737
Brugia malayi Cytochrome P450 family protein 0.003 0.0087 0.0781
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0026 0.0057 0.0502
Giardia lamblia Myb 1-like protein 0.0019 0.0001 0.5
Echinococcus granulosus transcription factor btf3 0.0029 0.008 0.0052
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0383 1
Echinococcus granulosus microtubule associated protein 2 0.0573 0.4476 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0383 0.0737
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0354 0.2708 0.2706
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.008 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0902 0.7137 0.5
Loa Loa (eye worm) ICD-1 protein 0.0029 0.008 0.0715
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0019 0.0001 0.0092
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0383 1
Echinococcus multilocularis transcription factor btf3 0.0029 0.008 0.0044
Trichomonas vaginalis MYB, putative 0.0019 0.0001 0.0092
Loa Loa (eye worm) hypothetical protein 0.0057 0.0303 0.2786
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.008 1
Brugia malayi MH2 domain containing protein 0.0099 0.0647 0.5982
Entamoeba histolytica hypothetical protein 0.0029 0.008 0.21
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1256 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0383 0.3528
Toxoplasma gondii NAC domain-containing protein 0.0029 0.008 0.0294
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0157 0.0225
Loa Loa (eye worm) hypothetical protein 0.0026 0.0057 0.0502
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.0647 0.5982
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0383 1
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0157 0.019

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.7 Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells ChEMBL. 18462938
Log D = 3.3 Distribution coefficient, logD of the compound at pH 7.4 ChEMBL. 18462938
Log IC50 (binding) = 6.7 Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells ChEMBL. 18462938

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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