Detailed information for compound 352331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.539 | Formula: C26H29N5O5
  • H donors: 4 H acceptors: 7 LogP: 2.11 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(c(c1)C)Nc1cnc2c(n1)cccc2
  • InChi: 1S/C26H29N5O5/c1-17-13-18(10-11-20(17)30-23-15-28-21-7-4-5-8-22(21)31-23)26(36)27-12-6-2-3-9-24(33)29-19(16-32)14-25(34)35/h4-5,7-8,10-11,13,15-16,19H,2-3,6,9,12,14H2,1H3,(H,27,36)(H,29,33)(H,30,31)(H,34,35)/t19-/m0/s1
  • InChiKey: CBFYXUHDIMUKQI-IBGZPJMESA-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 1, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) hypothetical protein 0.0082 0.2548 0.2548
Loa Loa (eye worm) latrophilin receptor protein 2 0.0082 0.2548 0.2548
Brugia malayi latrophilin 2 splice variant baaae 0.0177 0.6551 0.6551
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0082 0.2548 0.2602
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4129 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.6551 0.6551
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4129 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1197 0.1197
Plasmodium vivax metacaspase 1, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.2548 0.2602
Schistosoma mansoni hypothetical protein 0.0082 0.2548 0.2602
Schistosoma mansoni hypothetical protein 0.0082 0.2548 0.2602
Echinococcus granulosus caspase 2 0.0071 0.2098 0.2143
Schistosoma mansoni hypothetical protein 0.0177 0.6551 0.669
Brugia malayi hypothetical protein 0.005 0.1197 0.1197
Brugia malayi Latrophilin receptor protein 2 0.0082 0.2548 0.2548
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4129 1
Echinococcus granulosus mitogen activated protein kinase 0.0119 0.4129 0.4216
Echinococcus granulosus raf serine:threonine protein kinase 0.0254 0.9792 1
Plasmodium falciparum metacaspase 1 0.0021 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4129 1
Schistosoma mansoni serine/threonine protein kinase 0.0254 0.9792 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0258 1 1
Brugia malayi Raf kinase 0.0245 0.9419 0.9419
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0082 0.2548 0.2602
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0258 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0119 0.4129 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.1197 0.1223
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0119 0.4129 1
Plasmodium falciparum metacaspase-like protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0119 0.4129 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0119 0.4129 1
Echinococcus multilocularis caspase 2 0.0071 0.2098 0.2143
Brugia malayi Cell death protein 3 precursor 0.0071 0.2098 0.2098
Echinococcus multilocularis mitogen activated protein kinase 0.0119 0.4129 0.4216
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0082 0.2548 0.2602
Schistosoma mansoni hypothetical protein 0.0082 0.2548 0.2602
Plasmodium vivax hypothetical protein, conserved 0.0021 0 0.5
Loa Loa (eye worm) raf kinase 0.0252 0.974 0.974
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0119 0.4129 1
Brugia malayi MAP kinase sur-1 0.0119 0.4129 0.4129
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0119 0.4129 1
Giardia lamblia Kinase, CMGC MAPK 0.0119 0.4129 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0254 0.9792 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.2098 0.2098
Echinococcus granulosus GPCR family 2 0.0082 0.2548 0.2602
Echinococcus granulosus mitogen activated protein kinase 3 0.0119 0.4129 0.4216
Schistosoma mansoni hypothetical protein 0.005 0.1197 0.1223
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.1197 0.1223
Echinococcus multilocularis mitogen activated protein kinase 3 0.0119 0.4129 0.4216
Schistosoma mansoni serine/threonine protein kinase 0.0119 0.4129 0.4216
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0082 0.2548 0.2602
Trypanosoma brucei protein kinase, putative 0.0119 0.4129 1
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.2098 0.2143
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0144 0.5161 0.5161
Echinococcus multilocularis GPCR, family 2 0.0082 0.2548 0.2602
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0119 0.4129 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0119 0.4129 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0119 0.4129 0.4129
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.2098 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0082 0.2548 0.2548

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.7 uM Inhibition of IL1beta production in PBMC ChEMBL. 16274992
EC50 (functional) = 7.7 uM Inhibition of IL1beta production in PBMC ChEMBL. 16274992
Ki (binding) = 0.32 uM Inhibitory activity against human Caspase 1 ChEMBL. 16274992
Ki (binding) = 0.32 uM Inhibitory activity against human Caspase 1 ChEMBL. 16274992

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16274992

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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