Detailed information for compound 1848375

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.262 | Formula: C31H56ClN5O2
  • H donors: 4 H acceptors: 1 LogP: 6.61 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOc1c(OC)cc(c2c1c(CC)ccn2)NC(CCCNC(CCCNC(CCCN)C)C)C.Cl
  • InChi: 1S/C31H55N5O2.ClH/c1-7-9-21-38-31-28(37-6)22-27(30-29(31)26(8-2)16-20-35-30)36-25(5)15-12-19-34-24(4)14-11-18-33-23(3)13-10-17-32;/h16,20,22-25,33-34,36H,7-15,17-19,21,32H2,1-6H3;1H
  • InChiKey: GKOONLTWABJLDO-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
Schistosoma mansoni cathepsin D (A01 family) 0.0686 0.4765 0.4719
Loa Loa (eye worm) hypothetical protein 0.0686 0.4765 0.4752
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0176 0.1175 0.2322
Plasmodium falciparum plasmepsin II 0.0686 0.4765 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Plasmodium vivax aspartyl proteinase, putative 0.0686 0.4765 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0686 0.4765 0.4752
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0176 0.1175 0.1153
Plasmodium falciparum plasmepsin IX 0.0176 0.1175 0.2322
Schistosoma mansoni memapsin-2 (A01 family) 0.0609 0.4221 0.417
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0686 0.4765 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0176 0.1175 0.1095
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Leishmania major exportin 1, putative 0.0022 0.0089 0.5
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Echinococcus multilocularis glycogen synthase 0.143 1 1
Schistosoma mansoni chromosome region maintenance protein 1/exportin 0.0022 0.0089 0.0002
Toxoplasma gondii aspartyl protease 0.0176 0.1175 0.2322
Giardia lamblia Glycogen synthase, putative 0.143 1 1
Loa Loa (eye worm) glycogen synthase 0.0584 0.405 0.4035
Brugia malayi Glycogen synthase 0.0584 0.405 0.3996
Toxoplasma gondii aspartyl protease ASP1 0.0686 0.4765 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0686 0.4765 0.4718
Brugia malayi aspartic protease BmAsp-1, identical 0.0176 0.1175 0.1095
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0686 0.4765 1
Brugia malayi hypothetical protein 0.0176 0.1175 0.1095
Schistosoma mansoni glycogen synthase 0.143 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0686 0.4765 0.4719
Plasmodium falciparum plasmepsin III 0.0176 0.1175 0.2322
Loa Loa (eye worm) hypothetical protein 0.0176 0.1175 0.1153
Loa Loa (eye worm) aspartyl protease 6 0.0176 0.1175 0.1153
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Echinococcus granulosus glycogen synthase 0.143 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0686 0.4765 0.4719
Plasmodium vivax plasmepsin IV, putative 0.0686 0.4765 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.1175 0.1153
Plasmodium vivax aspartyl proteinase, putative 0.0176 0.1175 0.2322
Onchocerca volvulus Glycogen synthase homolog 0.143 1 1
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Loa Loa (eye worm) nuclear export factor CRM1 0.0014 0.0036 0.0011
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Plasmodium falciparum plasmepsin VIII, putative 0.0176 0.1175 0.2322
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Plasmodium falciparum plasmepsin X 0.0176 0.1175 0.2322
Trichomonas vaginalis chromosome region maintenance protein, putative 0.0022 0.0087 0.0183
Plasmodium vivax aspartyl protease, putative 0.0176 0.1175 0.2322
Loa Loa (eye worm) hypothetical protein 0.0584 0.405 0.4035
Entamoeba histolytica hypothetical protein 0.0022 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Plasmodium vivax aspartyl protease, putative 0.0176 0.1175 0.2322
Brugia malayi Glycogen synthase 0.0584 0.405 0.3996
Plasmodium vivax plasmepsin V, putative 0.0176 0.1175 0.2322
Plasmodium falciparum plasmepsin IV 0.0686 0.4765 1
Trichomonas vaginalis chromosome region maintenance protein, putative 0.0022 0.0089 0.0187
Trypanosoma cruzi exportin 1, putative 0.0022 0.0089 0.5
Trypanosoma brucei exportin 1 0.0022 0.0089 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Plasmodium falciparum plasmepsin I 0.0686 0.4765 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0078 0.0053
Plasmodium vivax aspartyl protease, putative 0.0176 0.1175 0.2322
Plasmodium falciparum plasmepsin VI 0.0686 0.4765 1
Toxoplasma gondii aspartyl protease ASP3 0.0176 0.1175 0.2322
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0686 0.4765 0.4718
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Plasmodium falciparum plasmepsin V 0.0176 0.1175 0.2322
Plasmodium falciparum plasmepsin VII 0.0176 0.1175 0.2322
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0176 0.1175 0.1097
Brugia malayi hypothetical protein 0.0176 0.1175 0.1095
Brugia malayi aspartic protease BmAsp-2, identical 0.0176 0.1175 0.1095
Brugia malayi Pepsin A precursor 0.0176 0.1175 0.1095
Loa Loa (eye worm) hypothetical protein 0.143 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimalarial activity against Plasmodium berghei infected in mouse assessed as reduction in parasitemia at 100 mg/kg/day, po for 4 days measured up to day 14 ChEMBL. No reference
Activity (functional) Antifungal activity against Candida albicans by broth microdilution assay ChEMBL. No reference
Activity (functional) Antibacterial activity against Escherichia coli ChEMBL. No reference
IC50 (functional) = 0.54 ug ml-1 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by lactate dehydrogenase assay ChEMBL. No reference
IC50 (functional) = 0.58 ug ml-1 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by lactate dehydrogenase assay ChEMBL. No reference
IC50 (functional) = 12.1 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution assay ChEMBL. No reference
IC50 (functional) = 14 ug ml-1 Antileishmanial activity against Leishmania donovani promastigotes by Alamar Blue assay ChEMBL. No reference
IC50 (ADMET) = 23.8 ug ml-1 Cytotoxicity against human SK-MEL cells by neutral red uptake assay ChEMBL. No reference
IC90 (functional) = 32 ug ml-1 Antileishmanial activity against Leishmania donovani promastigotes by Alamar Blue assay ChEMBL. No reference
MFC (functional) = 20 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution assay ChEMBL. No reference
MIC (functional) = 20 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Cryptococcus neoformans ChEMBL23
Leishmania donovani ChEMBL23
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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