Detailed information for compound 210929

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.537 | Formula: C28H29FN2O7
  • H donors: 3 H acceptors: 5 LogP: 4.28 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)COc1ccccc1F)CC(=O)O)C(C)C)COc1cccc2c1cccc2
  • InChi: 1S/C28H29FN2O7/c1-17(2)27(31-25(33)16-38-23-13-7-9-18-8-3-4-10-19(18)23)28(36)30-21(14-26(34)35)22(32)15-37-24-12-6-5-11-20(24)29/h3-13,17,21,27H,14-16H2,1-2H3,(H,30,36)(H,31,33)(H,34,35)/t21-,27-/m0/s1
  • InChiKey: FCVYZKFUXXMMQU-IDISGSTGSA-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

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
Entamoeba histolytica hypothetical protein 0.0042 0.0303 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0673 0.6534 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0071 0.0071
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1025 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0475 0.4577 0.7005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0416 0.0534
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0326
Brugia malayi thymidylate synthase 0.0673 0.6534 1
Entamoeba histolytica hypothetical protein 0.0042 0.0303 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0282 0.0326
Echinococcus multilocularis thymidylate synthase 0.0673 0.6534 1
Trypanosoma brucei pteridine reductase 1 0.0199 0.1858 0.1858
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0416 0.0534
Entamoeba histolytica hypothetical protein 0.0042 0.0303 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0071 0.0071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0463 0.0607
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0463 0.0607
Chlamydia trachomatis dihydrofolate reductase 0.0475 0.4577 0.5
Onchocerca volvulus 0.0673 0.6534 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.032 0.305 0.305
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1025 1 1
Brugia malayi dihydrofolate reductase family protein 0.0475 0.4577 0.6972
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0071 0.0071
Brugia malayi hypothetical protein 0.0042 0.0303 0.036
Loa Loa (eye worm) thymidylate synthase 0.0673 0.6534 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0416 0.0534
Schistosoma mansoni hypothetical protein 0.0042 0.0303 0.036
Echinococcus granulosus dihydrofolate reductase 0.0475 0.4577 0.6972
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0303 0.036
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0416 0.0534
Loa Loa (eye worm) dihydrofolate reductase 0.0475 0.4577 0.6972
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0071 0.0071
Brugia malayi hypothetical protein 0.032 0.305 0.461
Loa Loa (eye worm) hypothetical protein 0.0058 0.0463 0.0607
Brugia malayi Dihydrofolate reductase 0.0475 0.4577 0.6972
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0416 0.0534
Echinococcus granulosus thymidylate synthase 0.0673 0.6534 1
Schistosoma mansoni dihydrofolate reductase 0.0475 0.4577 0.6972
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0071 0.0071
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.1263 0.1845
Echinococcus multilocularis dihydrofolate reductase 0.0475 0.4577 0.6972
Mycobacterium ulcerans thymidylate synthase 0.0673 0.6534 1
Schistosoma mansoni hypothetical protein 0.004 0.0282 0.0326
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.1263 0.1845
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0071 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0416 0.0534
Mycobacterium tuberculosis Hypothetical protein 0.032 0.305 0.4668
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0673 0.6534 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0071 0.0071
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0673 0.6534 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1025 1 1
Leishmania major pteridine reductase 1 0.0202 0.1884 0.1884
Brugia malayi MH2 domain containing protein 0.0139 0.1263 0.1845
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0416 0.0534
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0071 0.0109
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1025 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0463 0.0607
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0303 0.036
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0416 0.0534
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0475 0.4577 0.7005
Entamoeba histolytica hypothetical protein 0.0042 0.0303 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0303 0.036
Trichomonas vaginalis conserved hypothetical protein 0.032 0.305 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1025 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0416 0.0534

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15 uM Cellular assay in a model of neuronal apoptosis involving cortical neurons exposed to concanavalin A ChEMBL. 14505683
IC50 (functional) = 15.73 uM Cellular assay in an inflammation model measuring IL-1beta secretion from isolated human monocytes induced with Staph A ChEMBL. 14505683
IC50 (functional) = 15.73 uM Cellular assay in an inflammation model measuring IL-1beta secretion from isolated human monocytes induced with Staph A ChEMBL. 14505683
IC50 (functional) > 100 uM Cellular assay in a Fas-induced model of apoptosis in Jurkat cells ChEMBL. 14505683
IC50 (functional) > 100 uM Cellular assay in a Fas-induced model of apoptosis in Jurkat cells ChEMBL. 14505683
k3/Ki (binding) = 0 M-1 s-1 Inhibitory activity of the compound was tested against Caspase-6 (Csp-6); Reversible Inhibition ChEMBL. 14505683
k3/Ki (binding) = 0 M-1 s-1 Inhibitory activity of the compound was tested against Caspase-6 (Csp-6); Reversible Inhibition ChEMBL. 14505683
k3/Ki (binding) = 233 M-1 s-1 Inhibitory activity against caspase-8 (Csp-8) ChEMBL. 14505683
k3/Ki (binding) = 233 M-1 s-1 Inhibitory activity against caspase-8 (Csp-8) ChEMBL. 14505683
k3/Ki (binding) = 6019 M-1 s-1 Inhibitory activity against murine caspase-1 ChEMBL. 14505683
k3/Ki (binding) = 6019 M-1 s-1 Inhibitory activity against murine caspase-1 ChEMBL. 14505683
k3/Ki (binding) = 26835 M-1 s-1 Inhibitory activity against caspase-3 (Csp-3) ChEMBL. 14505683
k3/Ki (binding) = 26835 M-1 s-1 Inhibitory activity against caspase-3 (Csp-3) ChEMBL. 14505683

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14505683

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.