Detailed information for compound 1138342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.673 | Formula: C30H41N5O11
  • H donors: 7 H acceptors: 10 LogP: -0.11 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1CCc2c(C1C(=O)N[C@H]1CC(=O)OC1O)cc(cc2)O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C
  • InChi: 1S/C30H41N5O11/c1-13(2)23(31-15(5)36)27(42)32-19(11-21(38)39)26(41)34-24(14(3)4)29(44)35-9-8-16-6-7-17(37)10-18(16)25(35)28(43)33-20-12-22(40)46-30(20)45/h6-7,10,13-14,19-20,23-25,30,37,45H,8-9,11-12H2,1-5H3,(H,31,36)(H,32,42)(H,33,43)(H,34,41)(H,38,39)/t19-,20-,23-,24-,25?,30?/m0/s1
  • InChiKey: QUNGAOXLQCNBLP-ZOGZNBLASA-N  


Substructure search Similarity search

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 caspase 2, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis caspase 2 Get druggable targets OG5_137729 All targets in OG5_137729
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_137729 All targets in OG5_137729
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_137729 All targets in OG5_137729
Schistosoma japonicum ko:K02186 caspase 2, apoptosis-related cysteine protease, putative Get druggable targets OG5_137729 All targets in OG5_137729
Echinococcus granulosus caspase 2 Get druggable targets OG5_137729 All targets in OG5_137729
Brugia malayi Cell death protein 3 precursor Get druggable targets OG5_137729 All targets in OG5_137729
Onchocerca volvulus Cell death protein 3 homolog Get druggable targets OG5_137729 All targets in OG5_137729
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 brucei trypanothione reductase 0.0097 0.2776 1
Trypanosoma brucei metacaspase MCA2 0.0021 0.0213 0.0766
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1254 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0232 0.0074
Brugia malayi Thioredoxin reductase 0.0097 0.2776 0.3382
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0245 0.783 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0232 0.0074
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0232 0.0074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1254 0.1064
Leishmania major trypanothione reductase 0.0097 0.2776 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0232 0.0459
Echinococcus granulosus dna polymerase kappa 0.0022 0.0232 0.0025
Trichomonas vaginalis glutathione reductase, putative 0.0034 0.0626 1
Schistosoma mansoni DNA polymerase eta 0.0022 0.0232 0.0019
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0232 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1254 0.1374
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Plasmodium falciparum glutathione reductase 0.0097 0.2776 1
Echinococcus multilocularis dna polymerase eta 0.0022 0.0232 0.0025
Treponema pallidum NADH oxidase 0.0034 0.0626 0.5
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0034 0.0626 0.1612
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.0626 0.1612
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0232 0.0025
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0232 0.0074
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0626 0.0545
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0626 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Trypanosoma brucei Metacaspase-4 0.0021 0.0213 0.0766
Giardia lamblia NADH oxidase lateral transfer candidate 0.0034 0.0626 1
Trypanosoma brucei metacaspase MCA3 0.0021 0.0213 0.0766
Trypanosoma brucei metacaspase 5, putative 0.0021 0.0213 0.0766
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Echinococcus multilocularis thioredoxin glutathione reductase 0.0097 0.2796 0.3408
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0232 0.0019
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1254 0.1374
Loa Loa (eye worm) hypothetical protein 0.0244 0.7792 1
Loa Loa (eye worm) glutathione reductase 0.0097 0.2776 0.3382
Mycobacterium tuberculosis Probable reductase 0.0221 0.6992 0.8898
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.1179 0.1275
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0232 0.0025
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1254 0.1374
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0232 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0034 0.0626 0.1612
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Trypanosoma brucei metacaspase 0.0021 0.0213 0.0766
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0245 0.783 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0034 0.0626 0.2254
Loa Loa (eye worm) hypothetical protein 0.005 0.1179 0.1275
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0221 0.6992 0.8898
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0221 0.6992 0.8898
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0626 0.1612
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0034 0.0626 0.1612
Echinococcus granulosus caspase 2 0.0244 0.7792 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0025 0.0323 0.0146
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0626 0.2254
Plasmodium vivax glutathione reductase, putative 0.0097 0.2776 1
Brugia malayi glutathione reductase 0.0097 0.2776 0.3382
Plasmodium falciparum thioredoxin reductase 0.0097 0.2776 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0221 0.6992 0.8898
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0034 0.0626 0.0519
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1254 0.1374
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0232 0.0025
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0232 0.0025
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0232 0.0074
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0232 0.0074
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0025 0.0323 0.0146
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0034 0.0626 0.1612
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0232 0.5
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0034 0.0626 0.1612
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0232 0.0834
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0232 0.0025
Plasmodium falciparum glutathione reductase 0.0034 0.0626 0.1612
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0034 0.0626 0.0545
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1254 0.1064
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0232 0.0459
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1254 0.1374
Loa Loa (eye worm) hypothetical protein 0.0022 0.0232 0.0025
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Brugia malayi Cell death protein 3 precursor 0.0244 0.7792 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.1179 0.1275
Mycobacterium tuberculosis Probable oxidoreductase 0.0245 0.783 1
Schistosoma mansoni hypothetical protein 0.005 0.1179 0.0987
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0034 0.0626 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0232 0.0834
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0626 0.1612
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0034 0.0626 0.1612
Brugia malayi hypothetical protein 0.005 0.1179 0.1275
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Leishmania major DNA polymerase eta, putative 0.0022 0.0232 0.0074
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0097 0.2776 0.3349
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Echinococcus multilocularis caspase 2 0.0244 0.7792 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0034 0.0626 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0034 0.0626 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0232 0.0074
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0034 0.0626 0.0422
Plasmodium vivax thioredoxin reductase, putative 0.0097 0.2776 1
Loa Loa (eye worm) thioredoxin reductase 0.0097 0.2776 0.3382
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0626 0.1612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1254 0.1064
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0626 0.0545
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0034 0.0626 0.1612
Onchocerca volvulus Cell death protein 3 homolog 0.0244 0.7792 1
Echinococcus granulosus dna polymerase eta 0.0022 0.0232 0.0025
Toxoplasma gondii thioredoxin reductase 0.0097 0.2776 1
Trypanosoma brucei unspecified product 0.0022 0.0232 0.0834
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0626 0.2254
Mycobacterium tuberculosis Probable dehydrogenase 0.0221 0.6992 0.8898
Plasmodium falciparum thioredoxin reductase 0.0034 0.0626 0.1612
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0245 0.783 1
Trichomonas vaginalis mercuric reductase, putative 0.0034 0.0626 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0232 0.0834
Toxoplasma gondii NADPH-glutathione reductase 0.0034 0.0626 0.1612
Trypanosoma cruzi trypanothione reductase, putative 0.0097 0.2776 1
Schistosoma mansoni caspase-7 (C14 family) 0.0244 0.7792 0.7744
Echinococcus granulosus thioredoxin glutathione reductase 0.0097 0.2796 0.3408
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0626 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0232 0.0834
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0034 0.0626 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0034 0.0626 0.2254
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0221 0.6992 0.8898
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0232 0.0025

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 459 nM Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis ChEMBL. 21903398
IC50 (binding) = 23000 nM Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis ChEMBL. 21903398
IC50 (binding) = 23567 nM Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measured up to 5 hrs by fluorometric analysis ChEMBL. 21903398

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.