Detailed information for compound 1779257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.626 | Formula: C29H40O4
  • H donors: 2 H acceptors: 3 LogP: 7.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C\c1ccc(cc1)O
  • InChi: 1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11-/t24-,25+,27+,28-,29+/m0/s1
  • InChiKey: LXORINFASUBZBQ-DEYDKXAOSA-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 hypothetical protein 0.024 0.642 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.1266 0.1467
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0144 0.0143
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.026 0.0118
Loa Loa (eye worm) hypothetical protein 0.0039 0.0644 0.0714
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.026 0.0118
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0235 0.025
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0396 0.044
Onchocerca volvulus 0.0049 0.0932 0.1125
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0893 0.1027
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0144 0.2662
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0365 1 1
Schistosoma mansoni hypothetical protein 0.0021 0.0127 0.0123
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0025 0.0235 0.0092
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0365 1 1
Schistosoma mansoni importin beta-1 0.0029 0.0366 0.0405
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0366 0.0405
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0127 0.0102
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0025 0.0235 0.7801
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0235 0.025
Trypanosoma brucei pteridine reductase 1 0.0025 0.0235 0.5658
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.0893 0.1027
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0366 1
Schistosoma mansoni hypothetical protein 0.0172 0.4466 0.5241
Onchocerca volvulus 0.003 0.0396 0.026
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0025 0.0235 0.0092
Onchocerca volvulus 0.024 0.6432 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.026 0.0118
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0025 0.0235 0.5658
Trypanosoma brucei oxidoreductase-like protein 0.0025 0.0235 0.5658
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.026 1
Entamoeba histolytica hypothetical protein 0.0024 0.0207 0.6947
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0144 0.0225
Echinococcus granulosus importin subunit beta 1 0.0029 0.0366 0.0405
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0366 0.0225
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0025 0.0235 0.0092
Echinococcus granulosus geminin 0.0172 0.4466 0.5241
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.5594 0.6564
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0235 0.0366
Leishmania major pteridine reductase 1 0.0025 0.0235 0.7801
Echinococcus multilocularis geminin 0.0172 0.4466 0.5241
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0183 0.0189
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0207 0.0064
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0932 0.1451
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0025 0.0235 0.025
Leishmania major importin beta-1 subunit, putative 0.0024 0.0207 0.542
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.026 0.0118
Loa Loa (eye worm) hypothetical protein 0.0043 0.0769 0.0861
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0365 1 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0025 0.0235 0.0092
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.026 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0235 0.7801
Loa Loa (eye worm) hypothetical protein 0.024 0.642 0.7541
Loa Loa (eye worm) hypothetical protein 0.0029 0.0366 0.0385
Echinococcus granulosus zinc finger protein 0.002 0.0096 0.0087
Brugia malayi RNA, U transporter 1 0.0083 0.1916 0.2985
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0365 1 1
Schistosoma mansoni hypothetical protein 0.0172 0.4466 0.5241
Echinococcus multilocularis zinc finger protein 0.002 0.0096 0.0087
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0312 0.85 1
Brugia malayi Pre-SET motif family protein 0.0211 0.5594 0.8713
Brugia malayi Importin beta-1 subunit 0.0029 0.0366 0.057
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0396 0.0255
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.642 0.7546
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0396 0.044
Schistosoma mansoni hypothetical protein 0.0312 0.85 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0713 0.0795
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0025 0.0235 0.7801
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0396 0.044
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0573 0.0649
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0235 0.7801
Loa Loa (eye worm) hypothetical protein 0.0026 0.026 0.026
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0144 0.5
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0144 0.0123
Loa Loa (eye worm) hypothetical protein 0.0025 0.0235 0.023
Plasmodium falciparum importin beta, putative 0.0029 0.0366 0.0225
Brugia malayi Bromodomain containing protein 0.0039 0.0642 0.1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0235 0.7801
Loa Loa (eye worm) hypothetical protein 0.0072 0.1587 0.1829
Trichomonas vaginalis hypothetical protein 0.0365 1 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0025 0.0235 0.0092
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.026 0.6503
Brugia malayi hypothetical protein 0.0026 0.026 0.0406
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0235 0.023
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0207 0.0064
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.1266 0.1467
Schistosoma mansoni zinc finger protein 0.002 0.0096 0.0087
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0235 0.023
Trichomonas vaginalis set domain proteins, putative 0.024 0.6432 0.638
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0207 0.0064
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0364 0.0402
Schistosoma mansoni hypothetical protein 0.0049 0.0932 0.1072
Leishmania major oxidoreductase-like protein 0.0025 0.0235 0.7801
Echinococcus granulosus snurportin 1 0.0312 0.85 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0573 0.0649
Echinococcus granulosus survival motor neuron protein 1 0.024 0.642 0.7546
Brugia malayi Pre-SET motif family protein 0.003 0.0396 0.0617
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0366 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0.0235 1
Brugia malayi Bromodomain containing protein 0.0076 0.1712 0.2667
Leishmania major hypothetical protein, conserved 0.0026 0.026 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0144 0.0143
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0207 0.542
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0365 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0893 0.1027
Schistosoma mansoni bromodomain containing protein 0.0064 0.1371 0.159
Loa Loa (eye worm) oxidoreductase 0.0025 0.0235 0.023
Echinococcus multilocularis snurportin 1 0.0312 0.85 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0365 1 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0366 0.0225
Loa Loa (eye worm) hypothetical protein 0.0048 0.0893 0.1008
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0365 1 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0932 0.1072
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0235 0.0366
Schistosoma mansoni dihydropteridine reductase 0.0025 0.0235 0.025
Schistosoma mansoni ran 0.0022 0.0144 0.0143
Brugia malayi PHD-finger family protein 0.0025 0.0252 0.0392
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0183 0.0189
Schistosoma mansoni ran 0.0022 0.0144 0.0143
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0235 0.7801
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0183 0.0189
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.0893 0.1027
Plasmodium vivax SET domain protein, putative 0.003 0.0396 0.0255

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.64 uM Cytotoxicity against human SW480 cells after 48 hrs by MTT assay ChEMBL. 23691952

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23691952

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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