Detailed information for compound 335393

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.326 | Formula: C19H16O7
  • H donors: 2 H acceptors: 3 LogP: 1.97 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1oc1cc3O[C@@H]4[C@H](c3c(c1c2=O)O)OC[C@@]4(C)O
  • InChi: 1S/C19H16O7/c1-19(22)7-24-17-13-11(26-18(17)19)6-10-12(15(13)21)14(20)8-4-3-5-9(23-2)16(8)25-10/h3-6,17-18,21-22H,7H2,1-2H3/t17-,18+,19+/m0/s1
  • InChiKey: NAOMBKOSLWWBDZ-IPMKNSEASA-N  

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 cytochrome P450 139 Cyp139 0.0065 1 0.5
Leishmania major cytochrome p450-like protein 0.0065 1 1
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Trypanosoma brucei beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0065 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0065 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0024 0.2671 0.2671
Mycobacterium leprae Conserved hypothetical protein 0.0065 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0065 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0065 1 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0065 1 0.5
Giardia lamblia Beta tubulin 0.0024 0.2671 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Echinococcus multilocularis tubulin beta 1 chain 0.0024 0.2671 0.2671
Trypanosoma brucei cytochrome P450, putative 0.0065 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0024 0.2671 1
Mycobacterium leprae putative cytochrome p450 0.0065 1 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0024 0.2671 0.2671
Echinococcus multilocularis Tubulin beta 2C chain 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0065 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0024 0.2671 0.2671
Trichomonas vaginalis tubulin gamma chain, putative 0.0024 0.2671 1
Echinococcus granulosus Tubulin beta 2C chain 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Schistosoma mansoni hypothetical protein 0.0065 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0065 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0065 1 1
Trypanosoma brucei beta tubulin 0.0024 0.2671 0.2671
Loa Loa (eye worm) tubulin beta chain 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0065 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0065 1 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0065 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0024 0.2671 0.2671
Loa Loa (eye worm) BEN-1 protein 0.0024 0.2671 0.2671
Brugia malayi Cytochrome P450 family protein 0.0065 1 1
Echinococcus granulosus tubulin subunit beta 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0065 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0065 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Echinococcus granulosus tubulin beta 1 chain 0.0024 0.2671 0.2671
Echinococcus granulosus tubulin beta 4A class IVa 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Toxoplasma gondii beta tubulin 0.0024 0.2671 0.2671
Entamoeba histolytica tubulin family protein 0.0024 0.2671 1
Loa Loa (eye worm) cytochrome P450 0.0065 1 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0065 1 0.5
Echinococcus granulosus beta tubulin 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0065 1 0.5
Plasmodium vivax tubulin beta chain, putative 0.0024 0.2671 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0065 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0065 1 1
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Toxoplasma gondii beta-1 tubulin, putative 0.0024 0.2671 0.2671
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Echinococcus multilocularis 0.0065 1 1
Leishmania major cytochrome p450-like protein 0.0065 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0024 0.2671 1
Trichomonas vaginalis tubulin beta chain, putative 0.0024 0.2671 1
Loa Loa (eye worm) beta-tubulin 0.0024 0.2671 0.2671
Brugia malayi Tubulin beta-1 chain 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0065 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0065 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0024 0.2671 0.2671
Echinococcus granulosus Tubulin beta 2C chain 0.0024 0.2671 0.2671
Trypanosoma brucei beta tubulin 0.0024 0.2671 0.2671
Trypanosoma cruzi cytochrome P450, putative 0.0065 1 1
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0065 1 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0065 1 0.5
Plasmodium falciparum tubulin beta chain 0.0024 0.2671 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0024 0.2671 0.2671
Brugia malayi cytochrome P450 0.0065 1 1
Loa Loa (eye worm) CYP4Cod1 0.0065 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0065 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0065 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0065 1 0.5
Toxoplasma gondii beta-tubulin, putative 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0065 1 0.5
Trichomonas vaginalis tubulin, putative 0.0024 0.2671 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0065 1 1
Trypanosoma cruzi beta tubulin, putative 0.0024 0.2671 0.2671
Schistosoma mansoni tubulin subunit beta 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Echinococcus multilocularis beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0065 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0065 1 0.5
Trypanosoma brucei beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0065 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0024 0.2671 0.2671
Giardia lamblia Beta tubulin 0.0024 0.2671 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0065 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Echinococcus multilocularis Tubulin beta 2C chain 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0065 1 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0065 1 0.5
Entamoeba histolytica tubulin family protein 0.0024 0.2671 1
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Echinococcus granulosus beta tubulin 0.0024 0.2671 0.2671
Echinococcus multilocularis tubulin subunit beta 0.0024 0.2671 0.2671
Brugia malayi beta-tubulin, identical 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0065 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0024 0.2671 0.2671
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Brugia malayi Cytochrome P450 family protein 0.0065 1 1
Giardia lamblia Beta tubulin 0.0024 0.2671 1
Schistosoma mansoni cytochrome P450 0.0065 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Echinococcus multilocularis beta tubulin 0.0024 0.2671 0.2671
Loa Loa (eye worm) tubulin beta-4 chain 0.0024 0.2671 0.2671
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0065 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0065 1 0.5
Leishmania major beta tubulin 0.0024 0.2671 0.2671
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0065 1 0.5
Leishmania major cytochrome p450-like protein 0.0065 1 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0065 1 1
Brugia malayi Cytochrome P450 family protein 0.0065 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0065 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0024 0.2671 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.5 uM Inhibitory concentration of the compound against HeLa cell line ChEMBL. 15828838
IC50 (functional) = 23.5 uM Inhibitory concentration of the compound against HeLa cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against COLO 320 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against H522 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against HT-29 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against MiaPaca cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against HepG2 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against COLO 320 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against H522 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against HT-29 cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against MiaPaca cell line ChEMBL. 15828838
IC50 (functional) > 30 uM Inhibitory concentration of the compound against HepG2 cell line ChEMBL. 15828838

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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