Detailed information for compound 173336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.699 | Formula: C30H48O5
  • H donors: 3 H acceptors: 4 LogP: 3.54 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CC2=C3[C@H](C)CC(OC3C[C@@]2([C@@]2(C1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@H](C(O)(C)C)O
  • InChi: 1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19?,20?,21?,24?,25-,28+,29+,30+/m1/s1
  • InChiKey: YNKJSQIXVXWFBK-LGMVSHATSA-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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2077 0.2465 0.843
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2077 0.2465 0.2465
Trypanosoma brucei acetyl-CoA carboxylase 0.6065 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.231 0.2906 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2077 0.2465 0.2465
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.231 0.2906 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0822 0.0095 0.0095
Toxoplasma gondii isocitrate dehydrogenase 0.2077 0.2465 0.2393
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.231 0.2906 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.231 0.2906 0.2906
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5852 0.9599 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2077 0.2465 0.2465
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4389 0.6834 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.3755 0.5636 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.231 0.2906 0.5074
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.231 0.2906 0.2906
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2077 0.2465 0.4278
Chlamydia trachomatis biotin carboxylase 0.2098 0.2505 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2077 0.2465 0.2393
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.231 0.2906 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1034 0.0496 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2077 0.2465 0.2393
Schistosoma mansoni acetyl-CoA carboxylase 0.6065 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6065 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2077 0.2465 0.2393
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.231 0.2906 0.2906
Leishmania major acetyl-CoA carboxylase, putative 0.6065 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6065 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.231 0.2906 0.2906
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2077 0.2465 0.2393
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2077 0.2465 0.2465
Toxoplasma gondii pyruvate carboxylase 0.231 0.2906 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.231 0.2906 1
Schistosoma mansoni pyruvate carboxylase 0.231 0.2906 0.2906
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.231 0.2906 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6065 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.231 0.2906 1
Leishmania major carboxylase, putative 0.231 0.2906 0.2839
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2077 0.2465 0.2465
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0822 0.0095 0.0095
Trypanosoma brucei unspecified product 0.1519 0.1411 0.1329
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.231 0.2906 0.2839
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2077 0.2465 0.4278
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2077 0.2465 0.2465
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1034 0.0496 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.231 0.2906 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.231 0.2906 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.231 0.2906 0.5074
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4389 0.6834 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0822 0.0095 0.0095
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.231 0.2906 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.5852 0.9599 1
Echinococcus multilocularis isocitrate dehydrogenase 0.2077 0.2465 0.2465

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15 uM Concentration required for inhibition of nitric oxide production in LPS-activated mouse macrophages ChEMBL. 10560729
IC50 (functional) = 15 uM Concentration required for inhibition of nitric oxide production in LPS-activated mouse macrophages ChEMBL. 10560729
Inhibition (functional) = 7.5 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 1 microM ChEMBL. 10560729
Inhibition (functional) = 7.5 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 1 microM ChEMBL. 10560729
Inhibition (functional) = 14.8 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 3 microM ChEMBL. 10560729
Inhibition (functional) = 14.8 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 3 microM ChEMBL. 10560729
Inhibition (functional) = 40.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 10 microM ChEMBL. 10560729
Inhibition (functional) = 40.3 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 10 microM ChEMBL. 10560729
Inhibition (functional) = 69.6 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 30 microM ChEMBL. 10560729
Inhibition (functional) = 69.6 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 30 microM ChEMBL. 10560729
Inhibition (functional) = 99.5 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 100 microM ChEMBL. 10560729
Inhibition (functional) = 99.5 % Inhibition of nitric oxide production in LPS-activated mouse macrophages at a concentration of 100 microM ChEMBL. 10560729

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10560729

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

1 literature reference was collected for this gene.

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