Detailed information for compound 1139720

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.451 | Formula: C25H24O11
  • H donors: 3 H acceptors: 7 LogP: 2.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)O[C@H]([C@@H]1OC(=O)C)C
  • InChi: 1S/C25H24O11/c1-9-5-14-18(16(28)6-9)21(31)19-15(20(14)30)7-13(8-17(19)29)36-25-22(32)24(35-12(4)27)23(10(2)33-25)34-11(3)26/h5-8,10,22-25,28-29,32H,1-4H3/t10-,22+,23-,24-,25-/m0/s1
  • InChiKey: RHAXIGGQKXCFMB-ANXXBCORSA-N  


Substructure search Similarity search

Network

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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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2429 0.5509
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0619 0.1374
Loa Loa (eye worm) glutathione reductase 0.0057 0.254 0.2699
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.002 0.0313 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2429 0.2184
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0619 0.1374
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.0313 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0129 0.6906 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0143 0.7773 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2429 0.2184
Brugia malayi Thioredoxin reductase 0.0057 0.254 0.3284
Trichomonas vaginalis chromobox protein, putative 0.005 0.2161 0.4811
Mycobacterium tuberculosis Probable reductase 0.0129 0.6906 0.8837
Plasmodium falciparum glutathione reductase 0.0057 0.254 1
Leishmania major hypothetical protein, conserved 0.0025 0.0619 0.1374
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0619 0.1374
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.002 0.0313 0.5
Brugia malayi hypothetical protein 0.0016 0.0092 0.0119
Brugia malayi Heterochromatin protein 1 0.0083 0.4154 0.5369
Trypanosoma brucei trypanothione reductase 0.0057 0.254 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2429 0.5509
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0619 0.1374
Plasmodium falciparum thioredoxin reductase 0.0057 0.254 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2429 0.2543
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.2161 1
Loa Loa (eye worm) heterochromatin protein 1 0.0083 0.4154 0.4966
Loa Loa (eye worm) hypothetical protein 0.0047 0.1947 0.1866
Toxoplasma gondii thioredoxin reductase 0.0057 0.254 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1125 0.2114
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.7736 1
Echinococcus multilocularis chromobox protein 1 0.0083 0.4154 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0313 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0143 0.7773 1
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.254 0.2699
Mycobacterium tuberculosis Probable dehydrogenase 0.0129 0.6906 0.8837
Schistosoma mansoni chromobox protein 0.0083 0.4154 0.3964
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1947 0.7399
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.254 0.5799
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0313 0.5
Trichomonas vaginalis chromobox protein, putative 0.005 0.2161 0.4811
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0143 0.7773 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1947 0.4254
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1947 0.4254
Echinococcus granulosus chromobox protein 1 0.0083 0.4154 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0143 0.7773 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.1125 0.2114
Echinococcus granulosus chromobox protein 1 0.0083 0.4154 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2429 0.314
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0619 0.1374
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.254 0.2985
Trichomonas vaginalis chromobox protein, putative 0.0083 0.4154 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.254 0.5799
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.254 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.7736 1
Leishmania major trypanothione reductase 0.0057 0.254 1
Trichomonas vaginalis chromobox protein, putative 0.0083 0.4154 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2429 0.5509
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0129 0.6906 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.254 1
Plasmodium vivax glutathione reductase, putative 0.0057 0.254 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2429 0.2184
Brugia malayi chromobox protein homolog 3 0.0047 0.1947 0.2517
Brugia malayi hypothetical protein 0.0025 0.0619 0.0801
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0619 0.1374
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0129 0.6906 0.8837
Schistosoma mansoni chromobox protein 0.0083 0.4154 0.3964
Echinococcus multilocularis chromobox protein 1 0.0083 0.4154 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2429 0.5509
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0313 0.0405
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0313 0.5
Treponema pallidum NADH oxidase 0.002 0.0313 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0129 0.6906 0.8837
Brugia malayi MH2 domain containing protein 0.0143 0.7736 1
Brugia malayi glutathione reductase 0.0057 0.254 0.3284
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0619 0.1374
Mycobacterium ulcerans flavoprotein disulfide reductase 0.002 0.0313 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1339 0.1011

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 20561793
IC50 (functional) > 20 uM Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 20561793
IC50 (functional) > 20 uM Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 20561793

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20561793

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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