Detailed information for compound 981047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.374 | Formula: C19H21NO5
  • H donors: 2 H acceptors: 2 LogP: 2.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)[C@H]1C[C@H]1C(=O)Nc1cccc(c1)O
  • InChi: 1S/C19H21NO5/c1-23-16-7-11(8-17(24-2)18(16)25-3)14-10-15(14)19(22)20-12-5-4-6-13(21)9-12/h4-9,14-15,21H,10H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
  • InChiKey: BKIOAHPGPDPSMU-HUUCEWRRSA-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
Brugia malayi Cytochrome P450 family protein 0.0036 0.1154 0.1709
Onchocerca volvulus 0.0019 0.0018 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0019 0.0018 0.5
Trypanosoma cruzi DNA-directed rna polymerase I largest subunit, putative 0.0054 0.2398 1
Toxoplasma gondii DNA-directed RNA polymerase I RPA1 0.0061 0.2869 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0036 0.1154 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.1154 0.219
Leishmania major cytochrome p450-like protein 0.0036 0.1154 0.219
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0036 0.1154 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0036 0.1154 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0.1154 1
Entamoeba histolytica DNA-directed RNA polymerase I largest subunit, putative 0.0061 0.2869 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.5354 0.8027
Brugia malayi cytochrome P450 0.0036 0.1154 0.1709
Schistosoma mansoni hypothetical protein 0.0031 0.0813 0.0797
Loa Loa (eye worm) cytochrome P450 0.0036 0.1154 0.1709
Onchocerca volvulus Neuropeptide F receptor homolog 0.0019 0.0018 0.5
Loa Loa (eye worm) DNA-directed RNA polymerase II largest subunit 0.0031 0.0806 0.1185
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0036 0.1154 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.1154 0.1138
Onchocerca volvulus 0.0019 0.0018 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0036 0.1154 0.169
Trypanosoma brucei DNA-directed RNA polymerase I largest subunit 0.0054 0.2398 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0036 0.1154 1
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.1154 0.219
Onchocerca volvulus 0.0019 0.0018 0.5
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC1 0.0031 0.0806 0.0789
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0036 0.1154 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0813 0.0797
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0036 0.1154 0.5
Brugia malayi RNA polymerase Rpb1, domain 2 family protein 0.0061 0.2869 0.4289
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0036 0.1154 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0036 0.1154 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0036 0.1154 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.1154 0.1709
Loa Loa (eye worm) CYP4Cod1 0.0036 0.1154 0.1709
Leishmania major cytochrome p450-like protein 0.0036 0.1154 0.219
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0036 0.1154 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0036 0.1154 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0036 0.1154 0.5
Echinococcus granulosus GPCR family 2 0.0031 0.0813 0.0797
Echinococcus multilocularis DNA directed RNA polymerase II subunit 0.0031 0.0806 0.0789
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0813 0.1197
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0036 0.1154 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.3252 0.4866
Onchocerca volvulus 0.0019 0.0018 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0036 0.1154 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0036 0.1154 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0036 0.1154 0.219
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.6665 1
Onchocerca volvulus 0.0019 0.0018 0.5
Treponema pallidum DNA-directed RNA polymerase subunit beta' 0.0031 0.0806 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0036 0.1154 0.5
Brugia malayi RNA polymerase Rpb1, domain 1 family protein 0.0031 0.0806 0.1185
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0036 0.1154 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.5354 0.8027
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0036 0.1154 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0036 0.1154 1
Schistosoma mansoni hypothetical protein 0.0031 0.0813 0.0797
Onchocerca volvulus 0.0019 0.0018 0.5
Schistosoma mansoni DNA-directed RNA polymerase I 0.0061 0.2869 0.2856
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0036 0.1154 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.0813 0.0797
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0036 0.1154 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0036 0.1154 0.5
Trypanosoma brucei cytochrome P450, putative 0.0036 0.1154 0.4814
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0036 0.1154 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0036 0.1154 1
Echinococcus multilocularis 0.0036 0.1154 0.1138
Onchocerca volvulus 0.0019 0.0018 0.5
Plasmodium falciparum RNA polymerase I 0.0061 0.2869 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.2869 0.4289
Trichomonas vaginalis RNA polymerase A, putative 0.0054 0.2398 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0813 0.0797
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0036 0.1154 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.1154 0.1709
Onchocerca volvulus 0.0019 0.0018 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.1154 0.1709
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0036 0.1154 0.219
Trypanosoma brucei DNA-directed RNA polymerase II subunit RPB1 0.0031 0.0806 0.336
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0036 0.1154 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0813 0.0797
Loa Loa (eye worm) hypothetical protein 0.0098 0.5354 0.8027
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0813 0.0797
Echinococcus granulosus DNA directed RNA polymerase III subunit RPC1 0.0031 0.0806 0.0789
Trypanosoma brucei DNA-directed RNA polymerase III subunit C1 0.0031 0.0806 0.336
Onchocerca volvulus 0.0019 0.0018 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0036 0.1154 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0036 0.1154 1
Leishmania major cytochrome p450-like protein 0.0036 0.1154 0.219
Loa Loa (eye worm) hypothetical protein 0.0067 0.3252 0.4866
Trypanosoma brucei RNA polymerase IIA largest subunit 0.0031 0.0806 0.336
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0036 0.1154 0.4814
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0813 0.1197
Leishmania major DNA-directed rna polymerase I largest subunit, putative 0.0054 0.2398 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.5354 0.8027
Brugia malayi Cytochrome P450 family protein 0.0036 0.1154 0.1709
Schistosoma mansoni hypothetical protein 0.0067 0.3252 0.324
Schistosoma mansoni cytochrome P450 0.0036 0.1154 0.1138
Brugia malayi DNA-directed RNA polymerase II largest subunit, putative 0.0031 0.0806 0.1185
Onchocerca volvulus 0.0019 0.0018 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.1154 0.1709
Onchocerca volvulus 0.0019 0.0018 0.5
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta' 0.0031 0.0806 0.5
Onchocerca volvulus 0.0019 0.0018 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0036 0.1154 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0813 0.1197
Giardia lamblia RNA polymerase AI large subunit 0.0061 0.2869 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.1154 0.1709
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0036 0.1154 0.219
Echinococcus granulosus cytochrome P450 2K1 0.0036 0.1154 0.1138
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0036 0.1154 1
Schistosoma mansoni DNA-directed RNA polymerase II largest subunit 0.0031 0.0806 0.0789
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA1 0.0054 0.2398 0.2384
Trypanosoma brucei DNA-directed rna polymerase I largest subunit, putative 0.0054 0.2398 1
Schistosoma mansoni RNA polymerase Rpb1 0.0031 0.0806 0.0789
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0036 0.1154 1
Plasmodium vivax DNA-directed RNA polymerase I 190 kDa polypeptide, putative 0.0061 0.2869 1
Onchocerca volvulus 0.0019 0.0018 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0036 0.1154 0.219
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0036 0.1154 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0036 0.1154 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0036 0.1154 0.5
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA1 0.0054 0.2398 0.2384
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0036 0.1154 1
Echinococcus multilocularis geminin 0.0166 1 1
Onchocerca volvulus 0.0019 0.0018 0.5
Mycobacterium leprae putative cytochrome p450 0.0036 0.1154 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0813 0.0797
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0036 0.1154 1
Mycobacterium leprae Conserved hypothetical protein 0.0036 0.1154 1
Brugia malayi MH2 domain containing protein 0.0117 0.6665 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0036 0.1154 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.6665 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0813 0.1197
Loa Loa (eye worm) RNA polymerase Rpb1 0.0031 0.0806 0.1185
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0031 0.0806 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0036 0.1154 0.5
Onchocerca volvulus 0.0019 0.0018 0.5
Onchocerca volvulus 0.0019 0.0018 0.5
Onchocerca volvulus 0.0019 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0813 0.0797
Echinococcus granulosus DNA directed RNA polymerase II subunit 0.0031 0.0806 0.0789
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0036 0.1154 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) <= 20 % Cytotoxicity against human HCT116 cells at 1 uM after 72 hrs by MTS assay ChEMBL. 19211248
Activity (functional) <= 20 % Cytotoxicity against human MCF7 cells at 1 uM after 72 hrs by MTS assay ChEMBL. 19211248

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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