Detailed information for compound 1775699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 582.681 | Formula: C33H42O9
  • H donors: 0 H acceptors: 4 LogP: 4.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C(C)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C
  • InChi: 1S/C33H42O9/c1-17(2)29(37)41-28-27(40-19(4)34)26(31(7)12-10-23(35)30(5,6)22(31)15-25(36)38-9)18(3)33-24(42-33)14-21(32(28,33)8)20-11-13-39-16-20/h10-13,16-17,21-22,24,26-28H,3,14-15H2,1-2,4-9H3/t21-,22-,24+,26+,27+,28-,31-,32+,33+/m0/s1
  • InChiKey: DPBTTXCMKWCKMN-XIMDIJDESA-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 ulcerans cytochrome P450 185A4 Cyp185A4 0.0113 0.3108 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0561 0.0561
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0075 0.1054 0.1581
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0075 0.1054 0.1581
Schistosoma mansoni cytochrome P450 0.0075 0.1054 0.3212
Trypanosoma cruzi cytochrome P450, putative 0.0113 0.3108 0.9223
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0075 0.1054 0.1581
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0075 0.1054 0.1581
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0075 0.1054 0.1581
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0075 0.1054 0.1581
Brugia malayi Cytochrome P450 family protein 0.0113 0.3108 0.3108
Echinococcus granulosus cytochrome P450 2K1 0.0075 0.1054 0.3212
Schistosoma mansoni hypothetical protein 0.0075 0.1054 0.3212
Loa Loa (eye worm) cytochrome P450 family protein 0.0238 1 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0075 0.1054 0.1581
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0075 0.1054 0.1581
Leishmania major cytochrome p450-like protein 0.0113 0.3108 0.9223
Giardia lamblia Hypothetical protein 0.0068 0.0668 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0075 0.1054 0.1581
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0075 0.1054 0.1581
Loa Loa (eye worm) hypothetical protein 0.0116 0.3281 0.3281
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0075 0.1054 0.1581
Onchocerca volvulus 0.0116 0.3281 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0075 0.1054 0.1581
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0075 0.1054 0.1581
Brugia malayi Cytochrome P450 family protein 0.0113 0.3108 0.3108
Loa Loa (eye worm) hypothetical protein 0.0114 0.3173 0.3173
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0075 0.1054 0.1581
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0114 0.3173 0.9517
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0075 0.1054 0.5
Trypanosoma brucei cytochrome P450, putative 0.0113 0.3108 0.9223
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0075 0.1054 0.1581
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0075 0.1054 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0116 0.3281 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0114 0.3173 0.9517
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0116 0.3281 1
Trypanosoma cruzi cytochrome P450, putative 0.0113 0.3108 0.9223
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0068 0.0668 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0114 0.3173 0.9517
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0075 0.1054 0.1581
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.1054 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0116 0.3281 1
Giardia lamblia Hypothetical protein 0.0068 0.0668 0.5
Brugia malayi Cytochrome P450 family protein 0.0075 0.1054 0.1054
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0075 0.1054 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0113 0.3108 0.3108
Echinococcus multilocularis 0.0075 0.1054 0.3212
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0075 0.1054 0.1581
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0114 0.3173 0.9517
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0075 0.1054 0.1581
Mycobacterium leprae putative cytochrome p450 0.0075 0.1054 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0075 0.1054 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0113 0.3108 0.3108
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0116 0.3281 1
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.3281 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0075 0.1054 0.5
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0116 0.3281 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0075 0.1054 0.1581
Brugia malayi cytochrome P450 0.0075 0.1054 0.1054
Toxoplasma gondii cytochrome p450 superfamily protein 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0075 0.1054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0075 0.1054 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0116 0.3281 1
Loa Loa (eye worm) cytochrome P450 0.0075 0.1054 0.1054
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0075 0.1054 0.5
Loa Loa (eye worm) CYP4Cod1 0.0113 0.3108 0.3108
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0075 0.1054 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0075 0.1054 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0075 0.1054 0.1581

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 10 uM Cytotoxicity against human HL60 cells by MTT assay ChEMBL. 23734701
IC50 (functional) > 20 uM Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production after 18 hrs by Griess method ChEMBL. 23734701

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23734701

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

No literature references available for this target.

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