Detailed information for compound 151368

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.439 | Formula: C22H26O5
  • H donors: 2 H acceptors: 4 LogP: 2.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(c(c(=O)c1)O)COCc1ccc(cc(=O)c1O)C(C)C)C
  • InChi: 1S/C22H26O5/c1-13(2)15-5-7-17(21(25)19(23)9-15)11-27-12-18-8-6-16(14(3)4)10-20(24)22(18)26/h5-10,13-14H,11-12H2,1-4H3,(H,23,25)(H,24,26)
  • InChiKey: BZFLDVZGFCBHLQ-UHFFFAOYSA-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
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0185 0.3033 0.3033
Chlamydia trachomatis sulfite reductase 0.0299 0.5684 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0484 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0114 0.1372 0.1372
Loa Loa (eye worm) hypothetical protein 0.0099 0.1021 0.1021
Giardia lamblia Hypothetical protein 0.0429 0.8717 1
Mycobacterium tuberculosis Possible oxygenase 0.0055 0 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0185 0.3033 0.3033
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0185 0.3033 0.2086
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0055 0 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0244 0.4402 0.4402
Entamoeba histolytica type A flavoprotein, putative 0.0185 0.3033 0.5
Brugia malayi FAD binding domain containing protein 0.0484 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0484 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.024 0.4316 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0185 0.3033 0.3033
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0185 0.3033 0.2086
Toxoplasma gondii flavodoxin domain-containing protein 0.024 0.4316 1
Entamoeba histolytica type A flavoprotein, putative 0.0185 0.3033 0.5
Brugia malayi flavodoxin family protein 0.0185 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0484 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0484 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0484 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0185 0.3033 0.2086
Brugia malayi FAD binding domain containing protein 0.0299 0.5684 0.5684
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0114 0.1372 0.1372
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0484 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0055 0 0.5
Leishmania major hypothetical protein, conserved 0.0185 0.3033 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0299 0.5684 0.5684
Leishmania major p450 reductase, putative 0.0484 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0484 1 1
Echinococcus granulosus methionine synthase reductase 0.0299 0.5684 0.5684
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0484 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0484 1 1
Treponema pallidum flavodoxin 0.0185 0.3033 1
Giardia lamblia Nitric oxide synthase, inducible 0.0429 0.8717 1
Plasmodium vivax flavodoxin domain containing protein 0.0429 0.8717 0.8717
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0185 0.3033 0.3033
Plasmodium vivax hypothetical protein, conserved 0.0185 0.3033 0.3033
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0185 0.3033 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.0484 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.1615 0.1615
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0484 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0484 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0484 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0484 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0185 0.3033 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0484 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0484 1 1
Trypanosoma cruzi p450 reductase, putative 0.0484 1 1
Mycobacterium tuberculosis Probable monooxygenase 0.0055 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0055 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0185 0.3033 0.5
Onchocerca volvulus 0.0055 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0114 0.1372 0.1372
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0185 0.3033 0.3033
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0429 0.8717 0.8543
Leishmania major cytochrome P450 reductase, putative 0.0429 0.8717 0.8717
Echinococcus multilocularis methionine synthase reductase 0.0299 0.5684 0.5684
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0185 0.3033 0.2086
Loa Loa (eye worm) hypothetical protein 0.0484 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0484 1 1
Schistosoma mansoni diflavin oxidoreductase 0.024 0.4316 0.4316
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0484 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0185 0.3033 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0299 0.5684 0.5684
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0114 0.1372 0.1372
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.1615 0.1615
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0185 0.3033 0.3033

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.08 uM Inhibit growth of FM3A cells by 50% ChEMBL. 1732542
IC50 (functional) = 0.08 uM Inhibit growth of FM3A cells by 50% ChEMBL. 1732542
IC50 (functional) = 6.2 uM Inhibit growth of KB cells by 50% ChEMBL. 1732542
Imbalance (functional) 0 Ability to induce dNTP pool imbalance at 41 microM dose was tested; significant imbalance in the intracellular dNTP pool in FM3A cells ChEMBL. 1732542
T/C (functional) = 156 % Compound was tested in vivo for the antitumor activity against P388 leukemia cells in mice after intraperitoneal administration of 40 mg/kg dose; T/C= treated/control ChEMBL. 1732542
T/C (functional) = 156 % Compound was tested in vivo for the antitumor activity against P388 leukemia cells in mice after intraperitoneal administration of 40 mg/kg dose; T/C= treated/control ChEMBL. 1732542
T/C (functional) = 164 % Compound was tested in vivo for the antitumor activity against P388 in mice after intraperitoneal administration of 10 mg/kg dose; T/C= treated/control ChEMBL. 1732542
T/C (functional) = 164 % Compound was tested in vivo for the antitumor activity against P388 in mice after intraperitoneal administration of 10 mg/kg dose; T/C= treated/control ChEMBL. 1732542
T/C (functional) = 186 % Compound was tested in vivo for the antitumor activity against P388 in mice after intraperitoneal administration of 20 mg/kg dose; T/C= treated/control ChEMBL. 1732542
T/C (functional) = 186 % Compound was tested in vivo for the antitumor activity against P388 in mice after intraperitoneal administration of 20 mg/kg dose; T/C= treated/control ChEMBL. 1732542

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 1732542

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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