Detailed information for compound 182510

Basic information

Technical information
  • TDR Targets ID: 182510
  • Name: methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-me thoxycarbonylphenyl)hept-1-enyl]-2-methoxyben zoate
  • MW: 495.392 | Formula: C25H28Cl2O6
  • H donors: 0 H acceptors: 2 LogP: 7.78 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC=C(c1cc(Cl)c(c(c1)C(=O)OC)OC)c1cc(Cl)c(c(c1)C(=O)OC)OC
  • InChi: 1S/C25H28Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
  • InChiKey: BLBHGUJDTWXHFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)hept-1-enyl]-2-methoxy-benzoate
  • 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hept-1-enyl]-2-methoxybenzoic acid methyl ester
  • 5-[1-(3-carbomethoxy-5-chloro-4-methoxy-phenyl)hept-1-enyl]-3-chloro-2-methoxy-benzoic acid methyl ester
  • 1,1-Di(3'-carbomethoxy-5'-chloro-4'-methoxy)phenyl-1-heptene
  • NSC631702
  • Alkenyldiarylmethanes (ADAM) 3a
  • 3',3""-Dichloro-4',4""-dimethoxy-5',5""-bis(methoxycarbonyl-1,1-diphenyl-1-heptene
  • AIDS-031541
  • AIDS031541
  • diCl-di(MeO)di(MeOCO)diPh-hepten

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactokinase 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis galactokinase Get druggable targets OG5_129789 All targets in OG5_129789
Leishmania infantum galactokinase-like protein Get druggable targets OG5_129789 All targets in OG5_129789
Treponema pallidum galactokinase Get druggable targets OG5_129789 All targets in OG5_129789
Leishmania braziliensis galactokinase-like protein Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma cruzi galactokinase, putative Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma cruzi galactokinase-like protein, putative Get druggable targets OG5_129789 All targets in OG5_129789
Leishmania donovani galactokinase-like protein Get druggable targets OG5_129789 All targets in OG5_129789
Echinococcus granulosus galactokinase Get druggable targets OG5_129789 All targets in OG5_129789
Mycobacterium ulcerans galactokinase Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma brucei galactokinase-like protein, putative Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma cruzi galactokinase, putative Get druggable targets OG5_129789 All targets in OG5_129789
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma cruzi galactokinase, putative Get druggable targets OG5_129789 All targets in OG5_129789
Trypanosoma brucei gambiense galactokinase, putative Get druggable targets OG5_129789 All targets in OG5_129789
Entamoeba histolytica galactokinase, putative Get druggable targets OG5_129789 All targets in OG5_129789
Leishmania mexicana galactokinase-like protein Get druggable targets OG5_129789 All targets in OG5_129789
Leishmania major galactokinase-like protein Get druggable targets OG5_129789 All targets in OG5_129789
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi galactokinase family protein galactokinase 1 392 aa 405 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0318 0.0698 0.5
Brugia malayi jmjC domain containing protein 0.0318 0.0698 0.0698
Loa Loa (eye worm) jmjC domain-containing protein 0.0944 0.3283 0.3211
Plasmodium vivax hypothetical protein, conserved 0.0457 0.1272 0.5986
Echinococcus granulosus lysine specific demethylase 5A 0.1889 0.7189 0.9337
Echinococcus multilocularis cpg binding protein 0.0662 0.2119 0.2045
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0457 0.1272 0.1769
Giardia lamblia PHD finger protein 15 0.0457 0.1272 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.2001 0.765 1
Brugia malayi jmjC domain containing protein 0.0389 0.0991 0.0991
Echinococcus granulosus lysine specific demethylase 6a 0.0389 0.0991 0.0422
Schistosoma mansoni cpg binding protein 0.0662 0.2119 0.2948
Brugia malayi jmjC domain containing protein 0.2001 0.765 0.765
Schistosoma mansoni jumonji/arid domain-containing protein 0.1889 0.7189 1
Loa Loa (eye worm) hypothetical protein 0.1094 0.3904 0.3839
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0318 0.0698 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.1765 0.6677 0.86
Loa Loa (eye worm) hypothetical protein 0.0457 0.1272 0.1178
Echinococcus multilocularis lysine specific demethylase 6a 0.0389 0.0991 0.0422
Loa Loa (eye worm) jmjC domain-containing protein 0.2569 1 1
Schistosoma mansoni phosphatidylserine receptor 0.0318 0.0698 0.097
Plasmodium falciparum phd finger protein, putative 0.0457 0.1272 0.5986
Loa Loa (eye worm) CXXC zinc finger family protein 0.0637 0.2014 0.1928
Toxoplasma gondii PHD-finger domain-containing protein 0.0457 0.1272 0.5448
Echinococcus multilocularis lysine specific demethylase 5A 0.1863 0.7084 0.9185
Brugia malayi jmjC domain containing protein 0.0776 0.2589 0.2589
Schistosoma mansoni cpg binding protein 0.0637 0.2014 0.2801
Brugia malayi PHD-finger family protein 0.0175 0.0106 0.0106
Toxoplasma gondii hypothetical protein 0.0396 0.1019 0.4366
Schistosoma mansoni cpg binding protein 0.0662 0.2119 0.2948
Plasmodium falciparum JmjC domain-containing protein, putative 0.0663 0.2124 1
Toxoplasma gondii PLU-1 family protein 0.068 0.2193 0.9396
Leishmania major hypothetical protein, conserved 0.0318 0.0698 0.5
Brugia malayi jmjC domain containing protein 0.0318 0.0698 0.0698
Schistosoma mansoni phd/f-box containing protein 0.0318 0.0698 0.097
Echinococcus granulosus cpg binding protein 0.0662 0.2119 0.2045
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0318 0.0698 0.2988
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.2001 0.765 1
Echinococcus granulosus peregrin 0.0457 0.1272 0.0826
Schistosoma mansoni protein phosphatase 2C 0.0318 0.0698 0.097
Schistosoma mansoni jumonji domain containing protein 0.0318 0.0698 0.097
Loa Loa (eye worm) hypothetical protein 0.0954 0.3326 0.3255
Brugia malayi CXXC zinc finger family protein 0.0637 0.2014 0.2014
Loa Loa (eye worm) PHD-finger family protein 0.0457 0.1272 0.1178
Loa Loa (eye worm) hypothetical protein 0.0389 0.0991 0.0895
Toxoplasma gondii PHD-finger domain-containing protein 0.0457 0.1272 0.5448
Onchocerca volvulus 0.0637 0.2014 1
Brugia malayi jmjC domain containing protein 0.0776 0.2589 0.2589
Schistosoma mansoni jumonji/arid domain-containing protein 0.1889 0.7189 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0457 0.1272 0.0826
Echinococcus multilocularis jumonji domain containing protein 0.0636 0.2011 0.189
Echinococcus granulosus PHD finger protein rhinoceros 0.0457 0.1272 0.0826
Brugia malayi jmjC domain containing protein 0.0318 0.0698 0.0698
Plasmodium vivax JmjC domain containing protein 0.0663 0.2124 1
Brugia malayi Bromodomain containing protein 0.0457 0.1272 0.1272
Brugia malayi F/Y-rich N-terminus family protein 0.0175 0.0106 0.0106
Loa Loa (eye worm) jmjC domain-containing protein 0.0318 0.0698 0.0598
Loa Loa (eye worm) jmjC domain-containing protein 0.0318 0.0698 0.0598
Schistosoma mansoni jumonji domain containing protein 0.1693 0.6379 0.8872
Echinococcus multilocularis peregrin 0.0457 0.1272 0.0826
Brugia malayi PHD-finger family protein 0.0457 0.1272 0.1272
Loa Loa (eye worm) jmjC domain-containing protein 0.0318 0.0698 0.0598
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0389 0.0991 0.1379
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0318 0.0698 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0714 0.2334 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.1765 0.6677 0.86
Schistosoma mansoni hypothetical protein 0.0457 0.1272 0.1769
Echinococcus granulosus jumonji domain containing protein 0.0636 0.2011 0.189

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of PDE4B2 (unknown origin) expressed in COS7 cells assessed as cAMP hydrolysis at 100 uM ChEMBL. 18222088
Activity (functional) 0 Antiviral activity against HIV1RF infected in human CEM-SS cells ChEMBL. 18083556
Activity (binding) 0 Inhibition of PDE4B2 (unknown origin) expressed in COS7 cells assessed as cAMP hydrolysis at 100 uM ChEMBL. 18222088
CC50 (ADMET) 0 Cytotoxicity against mock-infected human MT4 cells by MTT assay ChEMBL. 18083556
CC50 (ADMET) 0 Cytotoxicity against human MT4 cells ChEMBL. 18222088
CC50 (ADMET) = 29 uM Cytotoxicity against human HIV1RF infected CEM-SS cells by MTT assay ChEMBL. 18083556
CC50 (ADMET) > 29 uM Cytotoxicity against human CEM-SS cells ChEMBL. 18222088
CC50 (ADMET) = 29 uM Cytotoxicity against human HIV1RF infected CEM-SS cells by MTT assay ChEMBL. 18083556
CC50 (ADMET) > 29 uM Cytotoxicity against human CEM-SS cells ChEMBL. 18222088
CC50 (functional) > 29.1 uM Concentration required for cytotoxicity against mock infected CEM-SS cells ChEMBL. 11708913
CC50 (functional) > 29.1 uM Concentration required for cytotoxicity against mock infected CEM-SS cells ChEMBL. 11708913
EC50 (functional) 0 Antiviral activity against HIV13B infected in human MT4 cells ChEMBL. 18083556
EC50 (functional) 0 Antiviral activity against HIV2ROD infected in human MT4 cells ChEMBL. 18083556
EC50 (functional) 0 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-induced cytopathic effect by MTT assay ChEMBL. 18222088
EC50 (functional) 0 Antiviral activity against HIV2 ROD in MT4 cells assessed as inhibition of virus-induced cytopathic effect by MTT assay ChEMBL. 18222088
EC50 (binding) uM Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer; Not tested ChEMBL. 11708913
EC50 (binding) 0 uM Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer; Not tested ChEMBL. 11708913
EC50 (functional) = 16 uM Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells ChEMBL. 11708913
EC50 (functional) = 16 uM The compound was evaluated for prevention of the cytopathic effect of HIV-1 for cytopathicity of HIV-1RF in CEM-SS cells. ChEMBL. 8759644
EC50 (functional) = 16 uM Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of virus-induced cytopathic effect by XTT assay ChEMBL. 18222088
EC50 (functional) = 16 uM The compound was evaluated for prevention of the cytopathic effect of HIV-1 for cytopathicity of HIV-1RF in CEM-SS cells. ChEMBL. 8759644
IC50 (binding) Inhibition of HIV1 reverse transcriptase ChEMBL. 18222088
IC50 (binding) Inhibition of HIV1 reverse transcriptase ChEMBL. 18083556
IC50 (binding) 0 Inhibition of HIV1 reverse transcriptase ChEMBL. 18083556
IC50 (binding) 0 Inhibition of HIV1 reverse transcriptase ChEMBL. 18222088
IC50 (binding) = 6676.9 nM qHTS Assay BINDINGDB. No reference
IC50 (functional) > 29.1 uM 50% cytotoxic concentration for mock-infected CEM cells ChEMBL. 8759644
IC50 (functional) > 29.1 uM 50% cytotoxic concentration for mock-infected CEM cells ChEMBL. 8759644
IC50 (binding) > 40 uM Inhibition of tubulin (unknown origin) polymerization after 20 mins ChEMBL. 18083556
IC50/EC50 (functional) > 1.8 The therapeutic index of the compound of the compound is evaluated. ChEMBL. 8759644
TI (ADMET) > 1.8 Ratio of CC50/EC50 was determined ChEMBL. 11708913

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8759644

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

4 literature references were collected for this gene.

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