Detailed information for compound 74068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.99 | Formula: C21H22ClKN6O+
  • H donors: 2 H acceptors: 5 LogP: 4.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O)Cl.[KH+]
  • InChi: 1S/C21H21ClN6O.K/c1-2-3-8-18-23-19(22)21(29)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)20-24-26-27-25-20;/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,24,25,26,27);/q;+1
  • InChiKey: NJALQQHFGKXPLW-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
Plasmodium vivax aspartyl protease, putative 0.004 0.0101 1
Entamoeba histolytica hypothetical protein, conserved 0.0304 0.536 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Plasmodium vivax aspartyl protease, putative 0.004 0.0101 1
Schistosoma mansoni sphingoid long chain base kinase 0.0304 0.536 0.5517
Echinococcus multilocularis vesicular acetylcholine transporter 0.0223 0.3754 0.3754
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.1162 0.1162
Plasmodium falciparum plasmepsin VIII, putative 0.004 0.0101 0.5
Plasmodium falciparum plasmepsin I 0.004 0.0101 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.004 0.0101 0.0149
Loa Loa (eye worm) hypothetical protein 0.0374 0.6774 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0223 0.3754 0.5542
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0374 0.6774 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Plasmodium falciparum plasmepsin X 0.004 0.0101 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0536 1 1
Plasmodium vivax aspartyl proteinase, putative 0.004 0.0101 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.3118 0.4603
Plasmodium falciparum plasmepsin IV 0.004 0.0101 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.004 0.0101 0.0149
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.004 0.0101 1
Brugia malayi aspartic protease BmAsp-1, identical 0.004 0.0101 0.0149
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.2086 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0049 0.0273 0.0403
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Mycobacterium tuberculosis Conserved protein 0.0304 0.536 1
Brugia malayi jmjC domain containing protein 0.0093 0.1162 0.1716
Schistosoma mansoni sphingosine kinase A B 0.0304 0.536 0.5517
Onchocerca volvulus 0.004 0.0101 0.0269
Toxoplasma gondii aspartyl protease ASP1 0.004 0.0101 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0223 0.3754 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.004 0.0101 0.0101
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.004 0.0101 0.0149
Echinococcus multilocularis sphingosine kinase 1 0.0304 0.536 0.536
Trypanosoma brucei C-8 sterol isomerase, putative 0.0374 0.6774 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0522 0.9715 1
Plasmodium falciparum plasmepsin VI 0.004 0.0101 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Brugia malayi hypothetical protein 0.004 0.0101 0.0149
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.3791 0.7074
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.5008 0.5
Brugia malayi Pepsin A precursor 0.004 0.0101 0.0149
Plasmodium vivax plasmepsin IV, putative 0.004 0.0101 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.5008 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0101 0.0149
Plasmodium vivax plasmepsin V, putative 0.004 0.0101 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.1162 0.1162
Plasmodium falciparum plasmepsin III 0.004 0.0101 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.004 0.0101 1
Plasmodium vivax aspartyl protease, putative 0.004 0.0101 1
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0779 0.0802
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.5008 1
Plasmodium falciparum plasmepsin II 0.004 0.0101 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.004 0.0101 0.0101
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0473 0.0698
Leishmania major C-8 sterol isomerase-like protein 0.0374 0.6774 1
Plasmodium vivax aspartyl proteinase, putative 0.004 0.0101 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0101 0.0149
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.2086 0.3893
Plasmodium falciparum plasmepsin V 0.004 0.0101 0.5
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0089 0.0089
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.004 0.0101 0.0104
Toxoplasma gondii aspartyl protease ASP3 0.004 0.0101 1
Mycobacterium ulcerans hypothetical protein 0.0304 0.536 1
Schistosoma mansoni cathepsin D (A01 family) 0.004 0.0101 0.0104
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.2086 0.3893
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.004 0.0101 0.0202
Plasmodium falciparum plasmepsin IX 0.004 0.0101 0.5
Toxoplasma gondii aspartyl protease 0.004 0.0101 1
Loa Loa (eye worm) aspartyl protease 6 0.004 0.0101 0.0149
Echinococcus granulosus sphingosine kinase 1 0.0304 0.536 0.536
Plasmodium falciparum plasmepsin VII 0.004 0.0101 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0223 0.3754 0.5542
Schistosoma mansoni cathepsin D (A01 family) 0.004 0.0101 0.0104
Schistosoma mansoni vesicular acetylcholine transporter 0.0223 0.3754 0.3864
Loa Loa (eye worm) hypothetical protein 0.0304 0.536 0.7912
Brugia malayi hypothetical protein 0.004 0.0101 0.0149
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0374 0.6774 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0101 0.0149
Onchocerca volvulus 0.004 0.0101 0.0269
Echinococcus granulosus vesicular acetylcholine transporter 0.0223 0.3754 0.3754
Loa Loa (eye worm) aspartic protease BmAsp-2 0.004 0.0101 0.0149

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM In vitro binding affinity of the compound at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II ChEMBL. 11960488

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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