Detailed information for compound 1572044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.52 | Formula: C24H31N3O5
  • H donors: 0 H acceptors: 2 LogP: 4.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnn(c1)[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@@H]1C)CC[C@H]4C)OO3
  • InChi: 1S/C24H31N3O5/c1-14-5-10-19-15(2)21(27-13-20(25-26-27)16-6-8-17(28-4)9-7-16)29-22-24(19)18(14)11-12-23(3,30-22)31-32-24/h6-9,13-15,18-19,21-22H,5,10-12H2,1-4H3/t14-,15+,18+,19+,21+,22-,23+,24-/m1/s1
  • InChiKey: IQFLGGBTHYBPQR-YAHUREORSA-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
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0047 0.0528 0.1341
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0061 0.1171 0.1242
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.056 0.0746
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0061 0.1171 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0047 0.0528 0.1341
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1233 0.174
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1233 0.3312
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0047 0.0528 0.1341
Loa Loa (eye worm) hypothetical protein 0.016 0.5632 0.6113
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0047 0.0528 0.1418
Leishmania major cytochrome p450-like protein 0.0047 0.0528 0.1341
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0047 0.0528 0.1418
Treponema pallidum exodeoxyribonuclease (exoA) 0.0061 0.1171 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.4 0.5643
Brugia malayi SET domain containing protein 0.0192 0.7088 0.7712
Trichomonas vaginalis ap endonuclease, putative 0.0061 0.1171 0.1141
Schistosoma mansoni enhancer of zeste ezh 0.0192 0.7088 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0061 0.1171 0.3082
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0047 0.0528 0.1418
Brugia malayi Cytochrome P450 family protein 0.0118 0.3724 0.4052
Brugia malayi Pre-SET motif family protein 0.0226 0.8609 0.9366
Echinococcus multilocularis 0.0047 0.0528 0.0745
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0047 0.0528 0.1418
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0047 0.0528 0.1418
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1233 0.174
Trypanosoma cruzi cytochrome P450, putative 0.0118 0.3724 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0047 0.0528 0.1418
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0047 0.0528 0.1418
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1233 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0047 0.0528 0.1418
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1233 0.1701
Schistosoma mansoni ap endonuclease 0.0061 0.1171 0.1612
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0047 0.0528 0.1418
Trichomonas vaginalis ap endonuclease, putative 0.0061 0.1171 0.1141
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0047 0.0528 0.1418
Loa Loa (eye worm) hypothetical protein 0.0071 0.1602 0.1713
Brugia malayi hypoxia-induced factor 1 0.0148 0.5072 0.5518
Loa Loa (eye worm) cytochrome P450 0.0047 0.0528 0.054
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0034 0.0047
Schistosoma mansoni lipoxygenase 0.0087 0.2316 0.3236
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0047 0.0528 0.1418
Leishmania major cytochrome p450-like protein 0.0047 0.0528 0.1341
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0047 0.0528 0.1418
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1233 0.3312
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0061 0.1171 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.8609 0.9364
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0061 0.1171 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0061 0.1171 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0047 0.0528 0.1418
Schistosoma mansoni single-minded 0.0048 0.056 0.0746
Schistosoma mansoni cytochrome P450 0.0047 0.0528 0.0701
Leishmania major cytochrome p450-like protein 0.0118 0.3724 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.5072 0.5502
Toxoplasma gondii exonuclease III APE 0.0061 0.1171 0.9116
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0047 0.0528 0.1418
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0061 0.1171 0.9116
Echinococcus granulosus cytochrome P450 2K1 0.0047 0.0528 0.0745
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.4 0.5643
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0192 0.7088 1
Brugia malayi Cytochrome P450 family protein 0.0047 0.0528 0.0575
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1233 0.3251
Schistosoma mansoni hypothetical protein 0.0047 0.0528 0.0701
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0061 0.1171 0.3082
Loa Loa (eye worm) CYP4Cod1 0.0118 0.3724 0.403
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0047 0.0528 0.1341
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0034 0.0047
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0061 0.1171 0.3082
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1233 0.3312
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0061 0.1171 0.1652
Trichomonas vaginalis set domain proteins, putative 0.0257 1 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0047 0.0528 0.1418
Loa Loa (eye worm) SET domain-containing protein 0.0192 0.7088 0.7704
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0047 0.0528 0.1418
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0239 0.9191 1
Mycobacterium leprae putative cytochrome p450 0.0047 0.0528 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0061 0.1171 0.3082
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0061 0.1171 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0118 0.3724 0.403
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0192 0.7088 1
Mycobacterium leprae Conserved hypothetical protein 0.0047 0.0528 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1233 0.1701
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0047 0.0528 0.1418
Loa Loa (eye worm) cytochrome P450 family protein 0.0085 0.2257 0.2428
Brugia malayi follicle stimulating hormone receptor 0.0239 0.9191 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0061 0.1171 0.1652
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0047 0.0528 0.1418
Brugia malayi cytochrome P450 0.0047 0.0528 0.0575
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0034 0.0047
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0118 0.3724 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0047 0.0528 0.1418
Brugia malayi PAS domain containing protein 0.0048 0.056 0.0609
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0034 0.0047
Trypanosoma cruzi cytochrome P450, putative 0.0118 0.3724 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0034 0.0047
Brugia malayi Cytochrome P450 family protein 0.0118 0.3724 0.4052
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0047 0.0528 0.1418
Schistosoma mansoni ap endonuclease 0.0061 0.1171 0.1612
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0047 0.0528 0.1341
Brugia malayi exodeoxyribonuclease III family protein 0.0061 0.1171 0.1274
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0034 0.0047
Loa Loa (eye worm) cytochrome P450 family protein 0.0118 0.3724 0.403
Schistosoma mansoni lipoxygenase 0.0124 0.4 0.5622
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1233 1
Trypanosoma brucei cytochrome P450, putative 0.0118 0.3724 1
Brugia malayi Cytochrome P450 family protein 0.0085 0.2257 0.2455
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0034 0.0036
Brugia malayi hypothetical protein 0.016 0.5632 0.6127
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0061 0.1171 0.3144

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.07 uM Cytotoxicity against human SiHa cells after 72 hrs by MTT assay ChEMBL. 20538462
GI50 (functional) = 0.1 uM Cytotoxicity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 20538462
GI50 (functional) = 0.1 uM Cytotoxicity against mouse B16 cells after 72 hrs by MTT assay ChEMBL. 20538462
GI50 (functional) = 0.22 uM Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay ChEMBL. 20538462

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

Bibliographic References

No literature references available for this target.

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