Detailed information for compound 434048

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.25 | Formula: C29H51ClN3O5S-
  • H donors: 3 H acceptors: 2 LogP: 4.23 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@H]([C@H](C[C@H](C(=O)NCCN1CCSCC1)C)O)N.[Cl-]
  • InChi: 1S/C29H51N3O5S.ClH/c1-21(2)24(18-23-7-8-27(36-5)28(19-23)37-14-6-13-35-4)20-25(30)26(33)17-22(3)29(34)31-9-10-32-11-15-38-16-12-32;/h7-8,19,21-22,24-26,33H,6,9-18,20,30H2,1-5H3,(H,31,34);1H/p-1/t22-,24+,25+,26+;/m1./s1
  • InChiKey: YPSUHSJDGQSJFE-RQWUYHMCSA-M  


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
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0192 1
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0192 0.0068
Onchocerca volvulus 0.0073 0.0192 0.6569
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0049 0.0066
Trypanosoma brucei glucosidase, putative 0.0037 0.0049 0.2567
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0049 0.0997
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0049 0.0066
Loa Loa (eye worm) hypothetical protein 0.0118 0.0371 0.6579
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0049 0.0997
Plasmodium falciparum plasmepsin I 0.0118 0.0371 1
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Brugia malayi Tubulin beta-1 chain 0.0028 0.0014 0.0241
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0049 0.2567
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0118 0.0371 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.0564 1
Brugia malayi RNA binding protein 0.0125 0.0401 0.7106
Plasmodium falciparum plasmepsin VI 0.0118 0.0371 1
Echinococcus granulosus microtubule associated protein 2 0.1367 0.5333 1
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0192 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0192 0.4986
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0108 0.0177
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.0125 0.649
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0028 0.0013 0.0356
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0049 0.2567
Schistosoma mansoni microtubule-associated protein tau 0.1367 0.5333 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0192 0.0068
Giardia lamblia Beta tubulin 0.0028 0.0014 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0192 0.0068
Trypanosoma brucei beta tubulin 0.0028 0.0014 0.0709
Plasmodium vivax aspartyl protease, putative 0.0028 0.0013 0.0356
Toxoplasma gondii aspartyl protease ASP1 0.0118 0.0371 1
Toxoplasma gondii aspartyl protease 0.0028 0.0013 0.0356
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Plasmodium vivax plasmepsin V, putative 0.0028 0.0013 0.0356
Loa Loa (eye worm) RNA binding protein 0.0125 0.0401 0.7106
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Plasmodium vivax aspartyl protease, putative 0.0028 0.0013 0.0356
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Schistosoma mansoni alpha-glucosidase 0.0143 0.0472 0.0862
Plasmodium falciparum plasmepsin VIII, putative 0.0028 0.0013 0.0356
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0192 0.0068
Brugia malayi hypothetical protein 0.0028 0.0013 0.0234
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0192 0.4986
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0014 0.0241
Brugia malayi aspartic protease BmAsp-2, identical 0.0028 0.0013 0.0234
Onchocerca volvulus 0.0073 0.0192 0.6569
Brugia malayi beta-lactamase family protein 0.0073 0.0192 0.3401
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0465 0.1752 0.1648
Loa Loa (eye worm) hypothetical protein 0.0028 0.0013 0.0234
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0401 0.0729
Brugia malayi TAR-binding protein 0.0125 0.0401 0.7106
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0564 0.1035
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0401 0.0729
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0028 0.0013 0.0234
Mycobacterium ulcerans beta-lactamase 0.0073 0.0192 0.0068
Entamoeba histolytica hypothetical protein 0.0037 0.0049 0.98
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Loa Loa (eye worm) tubulin beta chain 0.0028 0.0014 0.0241
Trypanosoma cruzi beta tubulin, putative 0.0028 0.0014 0.0709
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Trypanosoma brucei beta tubulin 0.0028 0.0014 0.0709
Plasmodium falciparum plasmepsin II 0.0118 0.0371 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0125 0.0208
Brugia malayi hypothetical protein 0.0037 0.0049 0.086
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0108 0.1907
Plasmodium falciparum plasmepsin X 0.0028 0.0013 0.0356
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0118 0.0371 0.0672
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Trypanosoma brucei beta tubulin 0.0028 0.0014 0.0709
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0049 0.0066
Plasmodium vivax plasmepsin IV, putative 0.0118 0.0371 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0049 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0049 0.0997
Loa Loa (eye worm) TAR-binding protein 0.0125 0.0401 0.7106
Loa Loa (eye worm) tubulin beta-2A chain 0.0028 0.0014 0.0241
Schistosoma mansoni hypothetical protein 0.0037 0.0049 0.0066
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.2542 1 1
Brugia malayi Pepsin A precursor 0.0028 0.0013 0.0234
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0049 0.0997
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0118 0.0371 0.0673
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.0401 0.7106
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0049 0.0997
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0049 0.0067
Giardia lamblia Beta tubulin 0.0028 0.0014 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0192 0.4986
Entamoeba histolytica hypothetical protein 0.0037 0.0049 0.98
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0049 0.0067
Loa Loa (eye worm) tubulin beta-4 chain 0.0028 0.0014 0.0241
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0049 0.0997
Toxoplasma gondii beta-tubulin, putative 0.0028 0.0014 0.0367
Plasmodium falciparum plasmepsin IV 0.0118 0.0371 1
Mycobacterium ulcerans lipase LipD 0.0073 0.0192 0.0068
Mycobacterium tuberculosis Conserved protein 0.0073 0.0192 0.0068
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0401 0.0729
Plasmodium vivax tubulin beta chain, putative 0.0028 0.0014 0.0367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0108 0.0177
Entamoeba histolytica hypothetical protein 0.0037 0.0049 0.98
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0049 0.0873
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0192 0.0068
Leishmania major hypothetical protein, conserved 0.0073 0.0192 1
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0192 1
Entamoeba histolytica hypothetical protein 0.0037 0.0049 0.98
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0049 0.0997
Brugia malayi aspartic protease BmAsp-1, identical 0.0028 0.0013 0.0234
Toxoplasma gondii ABC1 family protein 0.0073 0.0192 0.517
Plasmodium falciparum plasmepsin V 0.0028 0.0013 0.0356
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0192 0.4986
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0049 0.0997
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Echinococcus multilocularis tar DNA binding protein 0.0125 0.0401 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0401 0.0729
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0192 0.0068
Mycobacterium ulcerans hypothetical protein 0.0073 0.0192 0.0068
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0118 0.0371 0.0672
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.0564 0.1035
Onchocerca volvulus 0.0073 0.0192 0.6569
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0049 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0049 0.0997
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Echinococcus granulosus tar DNA binding protein 0.0125 0.0401 0.0728
Plasmodium falciparum tubulin beta chain 0.0028 0.0014 0.0367
Loa Loa (eye worm) aspartyl protease 6 0.0028 0.0013 0.0234
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.0564 1
Brugia malayi beta-tubulin, identical 0.0028 0.0014 0.0241
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.2542 1 1
Loa Loa (eye worm) beta-lactamase 0.0073 0.0192 0.3401
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Trypanosoma brucei beta tubulin 0.0028 0.0014 0.0709
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0192 0.517
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0125 0.0209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0192 0.0336
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.1284 0.239
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.0401 0.7106
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0401 0.0729
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0125 0.2207
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Toxoplasma gondii beta-1 tubulin, putative 0.0028 0.0014 0.0367
Giardia lamblia Beta tubulin 0.0028 0.0014 0.5
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0192 0.0068
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0192 0.0336
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.011 0.1942
Schistosoma mansoni alpha-glucosidase 0.0143 0.0472 0.0862
Plasmodium vivax aspartyl protease, putative 0.0028 0.0013 0.0356
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0049 0.2567
Toxoplasma gondii beta tubulin 0.0028 0.0014 0.0367
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0192 0.0068
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0108 0.1907
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0049 0.1327
Plasmodium vivax aspartyl proteinase, putative 0.0028 0.0013 0.0356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0108 0.0177
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0192 0.0068
Leishmania major beta tubulin 0.0028 0.0014 0.0709
Loa Loa (eye worm) beta-tubulin 0.0028 0.0014 0.0241
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0108 0.0177
Brugia malayi beta-lactamase 0.0073 0.0192 0.3401
Plasmodium falciparum plasmepsin IX 0.0028 0.0013 0.0356
Toxoplasma gondii aspartyl protease ASP3 0.0028 0.0013 0.0356
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0192 0.4986
Brugia malayi beta-lactamase family protein 0.0073 0.0192 0.3401
Brugia malayi hypothetical protein 0.0028 0.0013 0.0234
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Schistosoma mansoni alpha glucosidase 0.0037 0.0049 0.0068
Loa Loa (eye worm) hypothetical protein 0.0028 0.0013 0.0234
Plasmodium vivax aspartyl proteinase, putative 0.0118 0.0371 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0118 0.0371 0.6579
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0108 0.0177
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0192 0.3401
Echinococcus multilocularis microtubule associated protein 2 0.1367 0.5333 1
Trichomonas vaginalis esterase, putative 0.0073 0.0192 0.4986
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0564 0.1035
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0192 0.0335
Mycobacterium tuberculosis Conserved protein 0.0073 0.0192 0.0068
Loa Loa (eye worm) hypothetical protein 0.0073 0.0192 0.3401
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0192 0.0335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0108 0.0177
Mycobacterium tuberculosis Conserved protein 0.0073 0.0192 0.0068
Onchocerca volvulus 0.0096 0.0285 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0108 0.0177
Schistosoma mansoni tubulin subunit beta 0.0028 0.0014 0.0001
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0014 0.0241
Loa Loa (eye worm) tubulin beta-1 chain 0.0028 0.0014 0.0241
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0118 0.0371 1
Plasmodium falciparum plasmepsin III 0.0028 0.0013 0.0356
Plasmodium falciparum plasmepsin VII 0.0028 0.0013 0.0356
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0049 0.0873
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.1284 0.239
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0125 0.0208
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0192 0.3401
Brugia malayi Eukaryotic aspartyl protease family protein 0.0028 0.0013 0.0234

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibition of pig pepsin at 10 uM ChEMBL. 17824679
Activity (binding) 0 Inhibition of bovine cathepsin D at 10 uM ChEMBL. 17824679
Activity (functional) = -26 mmHg Reduction in mean arterial pressure in sodium depleted marmoset at 3 mg/kg, po relative to control ChEMBL. 17824679
IC50 (binding) = 2 nM Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method ChEMBL. 17824679
IC50 (binding) = 10 nM Inhibition of human plasma renin after 1 hr by radioimmunoassay method ChEMBL. 17824679
IC50 (binding) = 12 nM Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method ChEMBL. 17824679
Inhibition (functional) = 28 % Inhibition of plasma renin activity in sodium depleted marmoset at 3 mg/kg, po after 6 hrs ChEMBL. 17824679

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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