Detailed information for compound 147775

Basic information

Technical information
  • TDR Targets ID: 147775
  • Name: 1-chloro-2-[(2S,3R)-4-(2-chloro-4,5-dimethoxy phenyl)-2,3-dimethylbutyl]-4,5-dimethoxybenze ne
  • MW: 427.361 | Formula: C22H28Cl2O4
  • H donors: 0 H acceptors: 0 LogP: 6.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C[C@H]([C@H](Cc2cc(OC)c(cc2Cl)OC)C)C)c(cc1OC)Cl
  • InChi: 1S/C22H28Cl2O4/c1-13(7-15-9-19(25-3)21(27-5)11-17(15)23)14(2)8-16-10-20(26-4)22(28-6)12-18(16)24/h9-14H,7-8H2,1-6H3/t13-,14+
  • InChiKey: BHDBYDHCGFKVOL-OKILXGFUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-chloro-2-[(2S,3R)-4-(2-chloro-4,5-dimethoxy-phenyl)-2,3-dimethyl-butyl]-4,5-dimethoxy-benzene

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 0.0025 0.0057 0.0132
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0407 0.5243 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0025 0.0057 1
Schistosoma mansoni high-affinity choline transporter 0.0338 0.4311 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0037 0.0226 0.0524
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0407 0.5243 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0057 0.0132
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0029 1
Echinococcus granulosus high affinity choline transporter 1 0.0338 0.4311 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0101 0.0101
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0025 0.0057 0.5642
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0198 0.0459
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0025 0.0057 1
Brugia malayi Sodium:solute symporter family protein 0.0037 0.0226 0.0524
Schistosoma mansoni hypothetical protein 0.0035 0.0198 0.0459
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0407 0.5243 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0057 0.0132
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0407 0.5243 1
Leishmania major cytochrome p450-like protein 0.0025 0.0057 1
Leishmania major cytochrome p450-like protein 0.0025 0.0057 1
Loa Loa (eye worm) cytochrome P450 0.0025 0.0057 0.0132
Leishmania major cytochrome p450-like protein 0.0025 0.0057 1
Echinococcus granulosus sodium:glucose cotransporter 0.0037 0.0226 0.0524
Echinococcus multilocularis snurportin 1 0.0299 0.3785 0.8781
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0101 1
Mycobacterium ulcerans oxidoreductase 0.0382 0.4906 0.935
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0407 0.5243 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0407 0.5243 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0407 0.5243 1
Brugia malayi hypothetical protein 0.0035 0.0198 0.0459
Brugia malayi RNA, U transporter 1 0.008 0.0803 0.1862
Loa Loa (eye worm) hypothetical protein 0.0338 0.4311 1
Schistosoma mansoni importin beta-1 0.0028 0.0101 0.0233
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0407 0.5243 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0407 0.5243 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 0.3785 0.8781
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0407 0.5243 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0037 0.0226 0.0524
Echinococcus multilocularis solute carrier family 5 0.0037 0.0226 0.0524
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0037 0.0226 0.0226
Entamoeba histolytica hypothetical protein 0.0023 0.0029 0.1441
Loa Loa (eye worm) CYP4Cod1 0.0025 0.0057 0.0132
Echinococcus granulosus sodium:glucose cotransporter 2 0.0037 0.0226 0.0524
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0101 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0407 0.5243 1
Echinococcus multilocularis 0.0025 0.0057 0.0132
Entamoeba histolytica hypothetical protein 0.0035 0.0198 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0025 0.0057 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0226 0.0524
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0029 1
Mycobacterium leprae putative cytochrome p450 0.0407 0.5243 1
Entamoeba histolytica hypothetical protein 0.0035 0.0198 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0407 0.5243 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0037 0.0226 0.0524
Schistosoma mansoni cytochrome P450 0.0025 0.0057 0.0132
Schistosoma mansoni sodium/solute symporter 0.0037 0.0226 0.0524
Echinococcus granulosus cytochrome P450 2K1 0.0025 0.0057 0.0132
Plasmodium vivax importin-beta 2, putative 0.0028 0.0101 1
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0057 1
Schistosoma mansoni hypothetical protein 0.0299 0.3785 0.8781
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0407 0.5243 1
Schistosoma mansoni hypothetical protein 0.0025 0.0057 0.0132
Entamoeba histolytica hypothetical protein 0.0035 0.0198 1
Schistosoma mansoni inositol transporter 0.0037 0.0226 0.0524
Brugia malayi GH02984p 0.0338 0.4311 1
Echinococcus granulosus snurportin 1 0.0299 0.3785 0.8781
Mycobacterium tuberculosis Probable oxidoreductase 0.0382 0.4906 0.935
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0407 0.5243 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0101 0.0233
Echinococcus granulosus solute carrier family 5 0.0037 0.0226 0.0524
Schistosoma mansoni inositol transporter 0.0037 0.0226 0.0524
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0407 0.5243 1
Onchocerca volvulus 0.0037 0.0226 0.5
Brugia malayi Cytochrome P450 family protein 0.0043 0.0309 0.0716
Trypanosoma brucei cytochrome P450, putative 0.0025 0.0057 0.5642
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0407 0.5243 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0029 0.5028
Plasmodium falciparum importin beta, putative 0.0028 0.0101 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0037 0.0226 0.0524
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0407 0.5243 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0407 0.5243 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0407 0.5243 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0407 0.5243 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0407 0.5243 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0037 0.0226 0.0524
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0198 0.0459
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0407 0.5243 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.0309 0.0716
Loa Loa (eye worm) hypothetical protein 0.0028 0.0101 0.0233
Brugia malayi Importin beta-1 subunit 0.0028 0.0101 0.0233
Brugia malayi Cytochrome P450 family protein 0.0025 0.0057 0.0132
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0057 0.0132
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0407 0.5243 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0198 0.0459
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0407 0.5243 1
Entamoeba histolytica hypothetical protein 0.0035 0.0198 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0057 0.0132
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0407 0.5243 1
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0057 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0029 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0101 0.0233
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0407 0.5243 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0029 0.5028
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0025 0.0057 1
Echinococcus multilocularis high affinity choline transporter 1 0.0338 0.4311 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) 0 Inhibition ratio of human reticulocyte 15-lipoxygenase (15-HLO)/ human platelet 12-lipoxygenase (12-HLO) ;NI is no inhibition ChEMBL. 12036375
Inhibition (binding) % percent inhibition against human platelet 12-lipoxygenase (12-HLO); NI is no inhibition ChEMBL. 12036375
Inhibition (binding) % percent inhibition against soybean 1-lipoxygenase (SLO);NI is no inhibition ChEMBL. 12036375
Inhibition (binding) % Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO) ;NI is no inhibition ChEMBL. 12036375
Inhibition (binding) 0 % Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO) ;NI is no inhibition ChEMBL. 12036375
Inhibition (binding) 0 % percent inhibition against human platelet 12-lipoxygenase (12-HLO); NI is no inhibition ChEMBL. 12036375
Inhibition (binding) 0 % percent inhibition against soybean 1-lipoxygenase (SLO);NI is no inhibition ChEMBL. 12036375

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.