Detailed information for compound 74236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 767.973 | Formula: C37H61N5O10S
  • H donors: 7 H acceptors: 8 LogP: 4.18 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)NC([C@H](CC(=O)N[C@@H](C(=O)NCc1cccc(c1)OCC(=O)O)C(C)C)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
  • InChi: 1S/C37H61N5O10S/c1-21(2)16-27(40-33(47)26(14-15-53-10)39-35(49)32(23(5)6)42-36(50)52-37(7,8)9)28(43)18-29(44)41-31(22(3)4)34(48)38-19-24-12-11-13-25(17-24)51-20-30(45)46/h11-13,17,21-23,26-28,31-32,43H,14-16,18-20H2,1-10H3,(H,38,48)(H,39,49)(H,40,47)(H,41,44)(H,42,50)(H,45,46)/t26-,27?,28-,31+,32-/m0/s1
  • InChiKey: RKFQNFXCYRYMML-YKWLJNTDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi CYC2-like cyclin, putative 0.064 0.5962 1
Trypanosoma cruzi cdc2-related kinase 1 0.0264 0.2082 0.342
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0264 0.2082 0.3493
Loa Loa (eye worm) cyclin fold protein 1 variant b 0.0085 0.0239 0.0401
Schistosoma mansoni hypothetical protein 0.0085 0.0239 0.0294
Plasmodium vivax hypothetical protein, conserved 0.0085 0.0239 0.086
Trichomonas vaginalis cyclin D, putative 0.0351 0.2985 0.495
Echinococcus multilocularis cyclin dependent kinase 1 0.0264 0.2082 0.2625
Echinococcus granulosus cyclin y 0.0085 0.0239 0.0401
Onchocerca volvulus 0.064 0.5962 1
Entamoeba histolytica protein kinase domain containing protein 0.0097 0.037 0.0228
Schistosoma mansoni cyclin B3 0.0465 0.416 0.6944
Echinococcus multilocularis cdk5 and abl1 enzyme substrate 1 0.0085 0.0239 0.0302
Leishmania major mitotic cyclin, putative 0.0085 0.0239 0.0294
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.4734 0.7917
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0339 0.2864 0.4746
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.037 0.0516
Giardia lamblia Cyclin fold protein 1, putative 0.0085 0.0239 0.0294
Echinococcus granulosus G1:S specific cyclin D1 0.0085 0.0239 0.0401
Trichomonas vaginalis cyclin B, putative 0.064 0.5962 1
Trichomonas vaginalis cyclin B3, putative 0.0351 0.2985 0.495
Echinococcus granulosus cyclins 0.0351 0.2985 0.5006
Trichomonas vaginalis cyclin A, putative 0.0085 0.0239 0.0294
Entamoeba histolytica cell division protein kinase 2, putative 0.0264 0.2082 0.3221
Giardia lamblia G2/mitotic-specific cyclin B 0.064 0.5962 1
Echinococcus granulosus cyclin B 0.064 0.5962 1
Plasmodium falciparum cyclin 0.0351 0.2985 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0264 0.2082 0.9858
Toxoplasma gondii cyclin domain protein, cyclin H family protein 0.0085 0.0239 0.0848
Trichomonas vaginalis cyclins, putative 0.064 0.5962 1
Trichomonas vaginalis cyclins, putative 0.0085 0.0239 0.0294
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Brugia malayi hypothetical protein 0.0085 0.0239 0.0294
Leishmania major cyclin 9, putative 0.0085 0.0239 0.0294
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0264 0.2082 0.3493
Echinococcus granulosus cyclin dependent kinase 1 0.0264 0.2082 0.3493
Trypanosoma cruzi mitotic cyclin, putative 0.0085 0.0239 0.0294
Schistosoma mansoni hypothetical protein 0.0174 0.1156 0.185
Echinococcus granulosus cyclin B3 1 0.0351 0.2985 0.5006
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Echinococcus multilocularis geminin 0.0174 0.1156 0.1458
Echinococcus granulosus cyclin y 0.0085 0.0239 0.0401
Echinococcus multilocularis cyclin A3 4 0.0085 0.0239 0.0302
Giardia lamblia Cyclin A 0.0351 0.2985 0.495
Echinococcus granulosus dual specificity 0.0097 0.037 0.062
Echinococcus granulosus cyclins 0.0351 0.2985 0.5006
Trichomonas vaginalis cyclin B3, putative 0.0085 0.0239 0.0294
Trypanosoma brucei cdc2-related kinase 3 0.0264 0.2082 0.342
Toxoplasma gondii hypothetical protein 0.0085 0.0239 0.0848
Trichomonas vaginalis cyclins, putative 0.0085 0.0239 0.0294
Echinococcus granulosus cyclins 0.0351 0.2985 0.5006
Entamoeba histolytica cyclin family protein 0.0351 0.2985 0.4797
Entamoeba histolytica protein kinase, putative 0.0097 0.037 0.0228
Trichomonas vaginalis CMGC family protein kinase 0.0264 0.2082 0.342
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0239 0.0294
Loa Loa (eye worm) CYL-1 protein 0.0085 0.0239 0.0401
Echinococcus multilocularis cyclin dependent kinase 5 0.0264 0.2082 0.2625
Trypanosoma cruzi cdc2-related kinase 3 0.0264 0.2082 0.342
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.064 0.5962 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 0.037 0.0516
Trichomonas vaginalis CMGC family protein kinase 0.0264 0.2082 0.342
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0339 0.2864 0.5
Echinococcus multilocularis cyclin y 0.0085 0.0239 0.0302
Trypanosoma brucei cdc2-related kinase 1 0.0264 0.2082 0.342
Brugia malayi Cyclin, N-terminal domain containing protein 0.064 0.5962 1
Echinococcus granulosus cyclin A3 4 0.0085 0.0239 0.0401
Giardia lamblia Hypothetical protein 0.0085 0.0239 0.0294
Trichomonas vaginalis conserved hypothetical protein 0.0351 0.2985 0.495
Brugia malayi Protein kinase domain containing protein 0.0264 0.2082 0.342
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0097 0.037 0.062
Giardia lamblia Hypothetical protein 0.0351 0.2985 0.495
Echinococcus multilocularis Cyclin L1 0.0085 0.0239 0.0302
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Trichomonas vaginalis cyclin D, putative 0.0085 0.0239 0.0294
Giardia lamblia Cyclin B-like protein 0.0085 0.0239 0.0294
Loa Loa (eye worm) hypothetical protein 0.064 0.5962 1
Leishmania major cyclin 0.064 0.5962 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0264 0.2082 0.2625
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0264 0.2082 0.3493
Echinococcus granulosus cyclin G2 0.0085 0.0239 0.0401
Echinococcus granulosus cdk5 and abl1 enzyme substrate 1 0.0085 0.0239 0.0401
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclins, putative 0.064 0.5962 1
Plasmodium falciparum cyclin dependent kinase binding protein, putative 0.0085 0.0239 0.0594
Schistosoma mansoni cyclin k 0.0085 0.0239 0.0294
Trypanosoma brucei cyclin 9 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclins, putative 0.0351 0.2985 0.495
Loa Loa (eye worm) hypothetical protein 0.0289 0.2344 0.3931
Echinococcus granulosus cyclin t1 0.0085 0.0239 0.0401
Toxoplasma gondii hypothetical protein 0.0266 0.2112 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0465 0.416 0.6978
Schistosoma mansoni Cyclin fold protein 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclin A, putative 0.064 0.5962 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0097 0.037 0.0516
Plasmodium vivax protein kinase Crk2 0.0264 0.2082 1
Trypanosoma cruzi mitotic cyclin, putative 0.0085 0.0239 0.0294
Echinococcus multilocularis cyclin k 0.0085 0.0239 0.0302
Trichomonas vaginalis cyclins, putative 0.0374 0.3217 0.5344
Echinococcus multilocularis G1:S specific cyclin D1 0.0085 0.0239 0.0302
Trypanosoma cruzi cyclin 6, putative 0.064 0.5962 1
Schistosoma mansoni cyclin l 0.0085 0.0239 0.0294
Trypanosoma brucei cyclin dependent kinase-binding protein, putative 0.0085 0.0239 0.0294
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Echinococcus multilocularis cyclin B3 1 0.0351 0.2985 0.3762
Echinococcus multilocularis dual specificity protein kinase clk2 0.0068 0.0066 0.0083
Echinococcus granulosus cyclin b3 0.0351 0.2985 0.5006
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Leishmania major hypothetical protein, conserved 0.0339 0.2864 0.4746
Leishmania major mitotic cyclin, putative 0.0085 0.0239 0.0294
Echinococcus granulosus cyclins 0.0351 0.2985 0.5006
Schistosoma mansoni cyclin G 0.0085 0.0239 0.0294
Toxoplasma gondii cyclin 4, putative 0.0085 0.0239 0.0848
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Echinococcus multilocularis cyclin G2 0.0085 0.0239 0.0302
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0239 0.0294
Giardia lamblia Hypothetical protein 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclin B3, putative 0.0085 0.0239 0.0294
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0239 0.0294
Brugia malayi Cyclin C 0.0085 0.0239 0.0294
Loa Loa (eye worm) hypothetical protein 0.0257 0.2017 0.3382
Trypanosoma cruzi cyclin, putative 0.064 0.5962 1
Echinococcus granulosus cyclins 0.0351 0.2985 0.5006
Trypanosoma brucei mitotic cyclin 0.0085 0.0239 0.0294
Echinococcus granulosus cyclin k 0.0085 0.0239 0.0401
Trichomonas vaginalis cyclins, putative 0.064 0.5962 1
Schistosoma mansoni cyclin B 0.064 0.5962 1
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.1032 1 0.5
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Echinococcus granulosus cyclin dependent kinase 0.0264 0.2082 0.3493
Echinococcus granulosus cyclin 0.0085 0.0239 0.0401
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0264 0.2082 0.342
Trichomonas vaginalis cyclins, putative 0.064 0.5962 1
Schistosoma mansoni g1/s-specific cyclin C 0.0085 0.0239 0.0294
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Giardia lamblia Kinase, CMGC CDK 0.0264 0.2082 0.342
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0068 0.0066 0.011
Loa Loa (eye worm) hypothetical protein 0.0085 0.0239 0.0401
Trypanosoma cruzi cdc2-related kinase 3 0.0264 0.2082 0.342
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclin B, putative 0.0085 0.0239 0.0294
Trichomonas vaginalis cyclin B, putative 0.064 0.5962 1
Echinococcus multilocularis cyclin G2 0.0085 0.0239 0.0302
Trypanosoma cruzi cdc2-related kinase 1 0.0264 0.2082 0.342
Plasmodium vivax cyclin dependent kinase binding protein, putative 0.0085 0.0239 0.086
Entamoeba histolytica hypothetical protein 0.0097 0.037 0.0228
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0264 0.2082 0.342
Schistosoma mansoni hypothetical protein 0.0085 0.0239 0.0294
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.1032 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0085 0.0239 0.0294
Loa Loa (eye worm) hypothetical protein 0.0091 0.0304 0.051
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.2082 0.342
Brugia malayi Protein kinase domain containing protein 0.0097 0.037 0.0516
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0831 0.7934 1
Echinococcus multilocularis cyclin b3 0.0351 0.2985 0.3762
Brugia malayi Cyclin, N-terminal domain containing protein 0.064 0.5962 1
Trypanosoma cruzi cyclin, putative 0.064 0.5962 1
Trichomonas vaginalis cyclin B, putative 0.0351 0.2985 0.495
Echinococcus multilocularis cyclin dependent kinase 0.0264 0.2082 0.2625
Echinococcus multilocularis cyclin t1 0.0085 0.0239 0.0302
Trichomonas vaginalis cyclin D, putative 0.0351 0.2985 0.495
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0264 0.2082 0.3493
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Echinococcus granulosus dual specificity protein kinase clk2 0.0068 0.0066 0.011
Echinococcus granulosus cyclin G2 0.0085 0.0239 0.0401
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Loa Loa (eye worm) cyclin domain-containing protein 0.0085 0.0239 0.0401
Toxoplasma gondii cyclin dependent kinase binding protein 0.0085 0.0239 0.0848
Loa Loa (eye worm) cyclin C 0.0085 0.0239 0.0401
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Echinococcus multilocularis cyclin B 0.064 0.5962 0.7515
Echinococcus granulosus geminin 0.0174 0.1156 0.1939
Entamoeba histolytica cyclin, putative 0.064 0.5962 1
Schistosoma mansoni cyclin G2 0.0085 0.0239 0.0294
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0097 0.037 0.0516
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0085 0.0239 0.0401
Brugia malayi hypothetical protein 0.0085 0.0239 0.0294
Loa Loa (eye worm) hypothetical protein 0.064 0.5962 1
Giardia lamblia Kinase, CMGC CDK 0.0264 0.2082 0.342
Schistosoma mansoni cyclins 0.0351 0.2985 0.495
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0097 0.037 0.0516
Entamoeba histolytica cyclin, putative 0.0351 0.2985 0.4797
Brugia malayi cyclin fold protein 1 variant b 0.0085 0.0239 0.0294
Entamoeba histolytica protein kinase, putative 0.0097 0.037 0.0228
Plasmodium falciparum cyclin 1 0.0085 0.0239 0.0594
Schistosoma mansoni cyclin d 0.0085 0.0239 0.0294
Brugia malayi Cyclin, N-terminal domain containing protein 0.0465 0.416 0.6944
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Loa Loa (eye worm) hypothetical protein 0.0085 0.0239 0.0401
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0085 0.0239 0.0594
Plasmodium falciparum protein kinase 5 0.0264 0.2082 0.6909
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.2082 0.342
Echinococcus multilocularis cyclin 0.0085 0.0239 0.0302
Loa Loa (eye worm) cyclin domain-containing protein 0.0465 0.416 0.6978
Plasmodium vivax cyclin 4, putative 0.0085 0.0239 0.086
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Echinococcus multilocularis cyclins 0.0351 0.2985 0.3762
Echinococcus granulosus cyclin dependent kinase 5 0.0264 0.2082 0.3493
Plasmodium vivax cyclin homologue, putative 0.0085 0.0239 0.086
Echinococcus multilocularis cyclin y 0.0085 0.0239 0.0302
Trichomonas vaginalis cyclin B, putative 0.064 0.5962 1
Trypanosoma brucei cyclin 3 0.0085 0.0239 0.0294
Trypanosoma cruzi cyclin 9, putative 0.0085 0.0239 0.0294
Toxoplasma gondii cyclin, N-terminal domain-containing protein 0.0085 0.0239 0.0848
Entamoeba histolytica cell division protein kinase 2, putative 0.0264 0.2082 0.3221
Schistosoma mansoni hypothetical protein 0.0174 0.1156 0.185
Echinococcus multilocularis dual specificity 0.0097 0.037 0.0466
Trichomonas vaginalis CMGC family protein kinase 0.0264 0.2082 0.342
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0465 0.416 0.5244
Brugia malayi cell division control protein 2 homolog 0.0264 0.2082 0.342
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0339 0.2864 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0138 0.0789 0.1226
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0339 0.2864 0.4746
Entamoeba histolytica cyclin family protein 0.0351 0.2985 0.4797
Echinococcus granulosus Cyclin L1 0.0085 0.0239 0.0401
Loa Loa (eye worm) hypothetical protein 0.0091 0.0304 0.051
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0085 0.0239 0.0302
Trypanosoma brucei mitotic cyclin 6 0.064 0.5962 1
Trichomonas vaginalis cyclin B, putative 0.0085 0.0239 0.0294
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0239 0.0294
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0239 0.0294
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0339 0.2864 0.4746
Echinococcus granulosus cyclins 0.0085 0.0239 0.0401
Trichomonas vaginalis cyclin B, putative 0.064 0.5962 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of human beta-secretase(BACE) in MBP-C125 assay ChEMBL. 12723942
IC50 (binding) = 5 uM Inhibition of human beta-secretase(BACE) in MBP-C125 assay ChEMBL. 12723942

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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