Detailed information for compound 376549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1151.44 | Formula: C53H86N10O14S2
  • H donors: 12 H acceptors: 14 LogP: 0.3 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](CC)C)C(=O)O)CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@@H](CC)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCSC)N)Cc1ccccc1)CC(C)C)CCC(=O)O)C
  • InChi: 1S/C53H86N10O14S2/c1-10-30(5)42(52(75)63-23-15-18-40(63)51(74)57-36(22-25-79-9)47(70)60-39(28-64)50(73)62-43(53(76)77)31(6)11-2)61-44(67)32(7)55-46(69)35(19-20-41(65)66)56-48(71)37(26-29(3)4)59-49(72)38(27-33-16-13-12-14-17-33)58-45(68)34(54)21-24-78-8/h12-14,16-17,29-32,34-40,42-43,64H,10-11,15,18-28,54H2,1-9H3,(H,55,69)(H,56,71)(H,57,74)(H,58,68)(H,59,72)(H,60,70)(H,61,67)(H,62,73)(H,65,66)(H,76,77)/t30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,42-,43+/m1/s1
  • InChiKey: KJFRMCLZOYOQQE-MODXBNNYSA-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
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0049 0.0106 0.007
Plasmodium falciparum porphobilinogen synthase 0.0226 0.7619 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.3889 0.269
Schistosoma mansoni cpg binding protein 0.0059 0.0543 0.0582
Schistosoma mansoni cpg binding protein 0.0059 0.0543 0.0582
Loa Loa (eye worm) hypothetical protein 0.0113 0.2845 0.296
Schistosoma mansoni cpg binding protein 0.0053 0.0299 0.0258
Treponema pallidum fructose-bisphosphate aldolase 0.0282 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0053 0.0299 0.0209
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0056 0.0434 0.5946
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Schistosoma mansoni porphobilinogen synthase 0.0226 0.7619 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Brugia malayi CXXC zinc finger family protein 0.0053 0.0299 0.0363
Echinococcus granulosus delta aminolevulinic acid dehydratase 0.0226 0.7619 1
Leishmania major isopentenyl-diphosphate delta-isomerase, putative,isomerase, putative 0.0072 0.1083 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Echinococcus multilocularis cpg binding protein 0.0059 0.0543 0.0582
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.0932 0.11
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.0932 0.11
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0123 0.3243 0.4175
Echinococcus granulosus lysine specific demethylase 5A 0.0128 0.3487 0.45
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.066 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Schistosoma mansoni jumonji domain containing protein 0.0068 0.0932 0.11
Leishmania major cathepsin L-like protease 0.0062 0.066 0.567
Chlamydia trachomatis delta-aminolevulinic acid dehydratase 0.0226 0.7619 0.5
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.02 0.651 0.8303
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0049 0.0106 0.0139
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Brugia malayi jmjC domain containing protein 0.0174 0.5435 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 1 0.5
Echinococcus granulosus lysine specific demethylase 6a 0.0084 0.1612 0.2005
Brugia malayi jmjC domain containing protein 0.0068 0.0932 0.1551
Wolbachia endosymbiont of Brugia malayi delta-aminolevulinic acid dehydratase 0.0226 0.7619 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.3889 0.4292
Onchocerca volvulus 0.0053 0.0299 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.066 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0128 0.3487 0.45
Brugia malayi jmjC domain containing protein 0.0065 0.0791 0.1286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Plasmodium vivax delta-aminolevulinic acid dehydratase, putative 0.0226 0.7619 1
Trypanosoma brucei isopentenyl-diphosphate delta-isomerase (type II) 0.0072 0.1083 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0084 0.1612 0.2005
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.066 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0075 0.124 0.1628
Loa Loa (eye worm) hypothetical protein 0.0084 0.1612 0.1628
Schistosoma mansoni porphobilinogen synthase 0.0226 0.7619 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Mycobacterium leprae POSSIBLE L-LACTATE DEHYDROGENASE (CYTOCHROME) LLDD2 0.02 0.651 0.7027
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.015 0.4421 0.5743
Schistosoma mansoni jumonji/arid domain-containing protein 0.0128 0.3487 0.45
Mycobacterium leprae PROBABLE DELTA-AMINOLEVULINIC ACID DEHYDRATASE HEMB (PORPHOBILINOGEN SYNTHASE) (ALAD) (ALADH) 0.0226 0.7619 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0084 0.1612 0.2005
Loa Loa (eye worm) hypothetical protein 0.0267 0.9357 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0049 0.0106 0.007
Leishmania major cathepsin L-like protease 0.0062 0.066 0.567
Leishmania major cathepsin L-like protease 0.0062 0.066 0.567
Echinococcus multilocularis delta aminolevulinic acid dehydratase 0.0226 0.7619 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.066 0.567
Mycobacterium ulcerans delta-aminolevulinic acid dehydratase 0.0226 0.7619 1
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.02 0.651 1
Brugia malayi jmjC domain containing protein 0.0084 0.1612 0.2827
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 1 1
Brugia malayi jmjC domain containing protein 0.0065 0.0791 0.1286
Toxoplasma gondii parasite porphobilinogen synthase PBGS 0.0226 0.7619 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0174 0.5435 0.576
Echinococcus granulosus cpg binding protein 0.0059 0.0543 0.0582
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.066 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.015 0.4421 0.5743

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) mM Competitive inhibition constant of the compound was tested against trypsin using the reporter substrate Ac-R-pNa; No inhibition ChEMBL. 10866385
Ki (binding) 0 mM Competitive inhibition constant of the compound was tested against trypsin using the reporter substrate Ac-R-pNa; No inhibition ChEMBL. 10866385
Ki (binding) = 0.027 mM Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa ChEMBL. 10866385
Ki (binding) = 0.027 mM Competitive inhibition constant of the compound was tested against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa ChEMBL. 10866385
Ki (binding) = 0.1 mM Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase ChEMBL. 10866385
Ki (binding) = 0.1 mM Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase ChEMBL. 10866385
Ki (binding) = 0.16 mM Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa ChEMBL. 10866385
Ki (binding) = 0.16 mM Competitive inhibition constant of the compound was tested against Chymotrypsinogen using the reporter substrate Suc-AAPA-pNa ChEMBL. 10866385
Ki' (binding) = 0.34 mM Inhibition constant for uncompetitive inhibition of Suc-AAPA and Pancreatic elastase ChEMBL. 10866385
Ki' (binding) = 0.34 mM Inhibition constant for uncompetitive inhibition of Suc-AAPA and Pancreatic elastase ChEMBL. 10866385

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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