Detailed information for compound 436134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.618 | Formula: C32H32N4O8
  • H donors: 4 H acceptors: 6 LogP: 1.49 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)C(=O)NCC1=CC[C@@H](C(=O)N(C1)CC(=O)N[C@H]1CC(=O)OC1O)NC(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C32H32N4O8/c1-43-24-8-4-7-22(14-24)29(39)33-16-19-9-12-25(35-30(40)23-11-10-20-5-2-3-6-21(20)13-23)31(41)36(17-19)18-27(37)34-26-15-28(38)44-32(26)42/h2-11,13-14,25-26,32,42H,12,15-18H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t25-,26-,32?/m0/s1
  • InChiKey: VURUGTWAAZWTEC-URFMBUMFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 8, 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 granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Schistosoma mansoni cpg binding protein 0.0032 0.0468 0.0495
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.084 0.084
Echinococcus granulosus dnaJ subfamily B 0.0429 0.8713 0.8713
Leishmania major metacaspase, putative 0.0075 0.1359 0.1833
Mycobacterium ulcerans hypothetical protein 0.0157 0.306 0.8113
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0488 0.1343
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0488 0.0488
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1145 0.1145
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.3632 0.5
Echinococcus granulosus caspase 8 0.0075 0.1359 0.1359
Leishmania major hypothetical protein, conserved 0.0038 0.06 0.0491
Echinococcus multilocularis neuropeptide receptor A26 0.0491 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2729 0.4253
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2438 0.6714
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.1959 0.521
Echinococcus granulosus caspase 2 0.0125 0.2392 0.2392
Plasmodium falciparum metacaspase-like protein 0.0075 0.1359 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.06 0.06
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.4877 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.306 0.5751
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.1133 0.1263
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0803 0.0803
Echinococcus multilocularis GPCR, family 2 0.0033 0.0488 0.0488
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0986 0.1272
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1278 0.326
Trypanosoma brucei metacaspase MCA3 0.0075 0.1359 0.1833
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.06 0.132
Loa Loa (eye worm) hypothetical protein 0.0033 0.0488 0.1343
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0488 0.0997
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Trypanosoma brucei Metacaspase-4 0.0075 0.1359 0.1833
Schistosoma mansoni caspase-7 (C14 family) 0.0163 0.3183 0.3625
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1145 0.1797
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1145 0.1797
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0803 0.0882
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3632 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0803 0.0803
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Echinococcus granulosus neuropeptide receptor A26 0.0491 1 1
Echinococcus multilocularis caspase 3 0.0088 0.163 0.163
Onchocerca volvulus 0.005 0.084 0.1274
Trypanosoma cruzi metacaspase, putative 0.0075 0.1359 0.1833
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1145 0.1276
Trypanosoma cruzi metacaspase 5, putative 0.0075 0.1359 0.1833
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2438 0.6714
Trypanosoma cruzi metacaspase 5, putative 0.0075 0.1359 0.1833
Trypanosoma cruzi metacaspase, putative 0.0075 0.1359 0.1833
Loa Loa (eye worm) hypothetical protein 0.0075 0.1359 0.3743
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0803 0.0882
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2729 0.4253
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3632 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.3632 0.5
Schistosoma mansoni cpg binding protein 0.0032 0.0468 0.0495
Plasmodium vivax hypothetical protein, conserved 0.0075 0.1359 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0432 0.1189
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0488 0.0488
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0803 0.1899
Loa Loa (eye worm) hypothetical protein 0.0071 0.1278 0.3519
Toxoplasma gondii hypothetical protein 0.0048 0.0803 0.4633
Onchocerca volvulus Cell death protein 3 homolog 0.0125 0.2392 0.6127
Plasmodium vivax metacaspase 1, putative 0.0075 0.1359 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.5983 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0075 0.1359 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.1959 0.5394
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1145 0.1276
Brugia malayi beta-lactamase 0.0038 0.06 0.132
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.3632 1
Trypanosoma brucei metacaspase 0.0075 0.1359 0.1833
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Brugia malayi hypothetical protein 0.0025 0.0322 0.0523
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.3632 0.5
Leishmania major hypothetical protein, conserved 0.0057 0.0986 0.1172
Brugia malayi hypothetical protein 0.005 0.084 0.2005
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0033 0.0488 0.0519
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0991 0.6452
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0488 0.0997
Echinococcus granulosus GPCR family 2 0.0033 0.0488 0.0488
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1145 0.7933
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0803 0.0803
Loa Loa (eye worm) hypothetical protein 0.005 0.084 0.2312
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0803 0.221
Brugia malayi beta-lactamase family protein 0.0038 0.06 0.132
Brugia malayi CXXC zinc finger family protein 0.003 0.0432 0.0838
Schistosoma mansoni hypothetical protein 0.005 0.084 0.0924
Loa Loa (eye worm) beta-lactamase 0.0038 0.06 0.1653
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3632 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0488 0.0488
Echinococcus granulosus cpg binding protein 0.0032 0.0468 0.0468
Trypanosoma cruzi metacaspase, putative 0.0075 0.1359 0.1833
Mycobacterium leprae Probable lipase LipE 0.0038 0.06 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1145 0.1797
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0075 0.1359 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.06 0.06
Schistosoma mansoni hypothetical protein 0.0033 0.0488 0.0519
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3632 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Brugia malayi Cell death protein 3 precursor 0.0125 0.2392 0.6452
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0163 0.3183 0.3183
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.06 0.0491
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0075 0.1359 0.3494
Plasmodium falciparum metacaspase 1 0.0075 0.1359 1
Schistosoma mansoni caspase-3 (C14 family) 0.0163 0.3183 0.3625
Echinococcus multilocularis caspase 8 0.0075 0.1359 0.1359
Schistosoma mansoni hypothetical protein 0.0033 0.0488 0.0519
Onchocerca volvulus 0.0038 0.06 0.0526
Echinococcus granulosus caspase 0.0163 0.3183 0.3183
Echinococcus multilocularis cpg binding protein 0.0032 0.0468 0.0468
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1145 0.1145
Loa Loa (eye worm) hypothetical protein 0.0125 0.2392 0.6588
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Trypanosoma brucei metacaspase MCA2 0.0075 0.1359 0.1833
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.5983 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.3632 1
Echinococcus granulosus caspase 3 0.0088 0.163 0.163
Mycobacterium leprae conserved hypothetical protein 0.0038 0.06 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.1278 0.1429
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0075 0.1359 0.2505
Onchocerca volvulus 0.0038 0.06 0.0526
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0.2452 0.4331
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.3632 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0986 0.1172
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.06 0.0491
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0488 0.0488
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0803 0.0803
Loa Loa (eye worm) hypothetical protein 0.0025 0.0322 0.0887
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0038 0.0038
Echinococcus multilocularis caspase 2 0.0125 0.2392 0.2392
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.06 0.0648
Echinococcus multilocularis dnaJ subfamily B 0.0429 0.8713 0.8713
Loa Loa (eye worm) hypothetical protein 0.0104 0.1959 0.5394
Schistosoma mansoni hypothetical protein 0.0429 0.8713 1
Echinococcus multilocularis neuropeptide s receptor 0.0491 1 1
Onchocerca volvulus 0.0038 0.06 0.0526
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.1959 0.521
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0675 0.0624
Plasmodium vivax hypothetical protein, conserved 0.0038 0.06 0.2682
Leishmania major mitochondrial DNA polymerase beta 0.0297 0.5983 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0803 0.0882
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0675 0.0624
Trypanosoma cruzi metacaspase, putative 0.0075 0.1359 0.1833
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.084 0.084
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.06 0.0491
Brugia malayi beta-lactamase family protein 0.0038 0.06 0.132
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0075 0.1359 0.1523
Loa Loa (eye worm) hypothetical protein 0.0038 0.06 0.1653
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0865 0.0959
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.2729 0.4253
Onchocerca volvulus 0.0184 0.3632 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0675 0.0624
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1145 0.1274
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0986 0.1172
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0986 0.1272
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.3632 1
Trypanosoma brucei metacaspase 5, putative 0.0075 0.1359 0.1833
Echinococcus multilocularis caspase 0.0163 0.3183 0.3183
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0986 0.1172
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.06 0.0648
Schistosoma mansoni hypothetical protein 0.0033 0.0488 0.0519
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0675 0.0624
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1359 0.2505
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.3632 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1145 0.1454
Brugia malayi MH2 domain containing protein 0.0127 0.2438 0.6583
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.06 0.1653
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0163 0.3183 0.3183
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0075 0.1359 1
Schistosoma mansoni cpg binding protein 0.003 0.0432 0.0454
Toxoplasma gondii ABC1 family protein 0.0038 0.06 0.2682
Schistosoma mansoni caspase-7 (C14 family) 0.0125 0.2392 0.2714
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0297 0.5983 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of ICE ChEMBL. 17127070
IC50 (binding) = 1 nM Inhibition of ICE ChEMBL. 17127070
IC50 (functional) = 243 nM Inhibition of IL1beta production in THP1 cells ChEMBL. 17127070
IC50 (functional) = 243 nM Inhibition of IL1beta production in THP1 cells ChEMBL. 17127070
IC50 (binding) = 448 nM Inhibition of caspase 8 ChEMBL. 17127070
IC50 (binding) = 448 nM Inhibition of caspase 8 ChEMBL. 17127070
IC50 (binding) = 1079 nM Inhibition of caspase 3 ChEMBL. 17127070
IC50 (binding) = 1079 nM Inhibition of caspase 3 ChEMBL. 17127070

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17127070

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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