Detailed information for compound 130610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.986 | Formula: C20H43ClNO5P
  • H donors: 2 H acceptors: 2 LogP: 6.06 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(OC)OC)N)O.Cl
  • InChi: 1S/C20H42NO5P.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24-2)25-3;/h16-17,19-20,22H,4-15,18,21H2,1-3H3;1H/b17-16+;/t19-,20+;/m0./s1
  • InChiKey: GAOYGQZJMJWNBK-UNDCCOMZSA-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
Onchocerca volvulus 0.002 0.0025 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.002 0.0025 0.0043
Loa Loa (eye worm) hypothetical protein 0.0206 0.1338 0.2287
Loa Loa (eye worm) MH2 domain-containing protein 0.0624 0.4279 0.7312
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0184 0.0314
Loa Loa (eye worm) fibroinase 0.002 0.0025 0.0043
Schistosoma mansoni carbonic anhydrase-related 0.0314 0.21 0.282
Echinococcus granulosus carbonic anhydrase II 0.0847 0.5852 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0847 0.5852 1
Brugia malayi MH2 domain containing protein 0.0042 0.0184 0.0284
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0732 0.5043 0.5187
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.1338 0.2287
Echinococcus granulosus GPCR family 2 0.0065 0.0344 0.0588
Schistosoma mansoni cathepsin F (C01 family) 0.002 0.0025 0.001
Trypanosoma cruzi cruzipain precursor, putative 0.0076 0.0422 0.068
Schistosoma mansoni hypothetical protein 0.0314 0.21 0.282
Echinococcus multilocularis smad 0.0042 0.0184 0.0314
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1101 0.7642 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.21 0.3589
Brugia malayi MH2 domain containing protein 0.0624 0.4279 0.7304
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0184 0.0314
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0314 0.21 0.3589
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1066 0.7401 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0314 0.21 0.3569
Echinococcus multilocularis carbonic anhydrase 0.0314 0.21 0.3589
Echinococcus multilocularis Smad4 0.0042 0.0184 0.0314
Schistosoma mansoni smad1 5 8 and 0.0042 0.0184 0.0224
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.0422 0.068
Echinococcus multilocularis cathepsin L cysteine protease 0.002 0.0025 0.0043
Echinococcus multilocularis cathepsin L cysteine protease 0.002 0.0025 0.0043
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0847 0.5852 0.7901
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0184 0.0314
Echinococcus multilocularis carbonic anhydrase II 0.0847 0.5852 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0847 0.5852 1
Trichomonas vaginalis conserved hypothetical protein 0.1435 1 1
Schistosoma mansoni carbonic anhydrase 0.1066 0.7401 1
Leishmania major cathepsin L-like protease 0.0076 0.0422 0.0537
Echinococcus multilocularis cathepsin l cysteine peptidase 0.002 0.0025 0.0043
Loa Loa (eye worm) hypothetical protein 0.0023 0.005 0.0085
Echinococcus multilocularis cathepsin l cysteine peptidase 0.002 0.0025 0.0043
Schistosoma mansoni carbonic anhydrase-related 0.0314 0.21 0.282
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0344 0.0588
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0344 0.0559
Loa Loa (eye worm) cysteine protease 0.002 0.0025 0.0043
Brugia malayi Papain family cysteine protease containing protein 0.002 0.0025 0.0012
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0314 0.21 0.3569
Brugia malayi MH1 domain containing protein 0.0042 0.0184 0.0284
Loa Loa (eye worm) hypothetical protein 0.0065 0.0344 0.0588
Onchocerca volvulus 0.002 0.0025 1
Schistosoma mansoni carbonic anhydrase 0.0314 0.21 0.282
Onchocerca volvulus 0.002 0.0025 1
Brugia malayi Smad1 0.0042 0.0184 0.0284
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.0422 0.068
Trichomonas vaginalis conserved hypothetical protein 0.1435 1 1
Echinococcus granulosus carbonic anhydrase 0.0314 0.21 0.3589
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0344 0.0588
Echinococcus granulosus cathepsin l1 0.002 0.0025 0.0043
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0314 0.21 0.3569
Schistosoma mansoni microtubule-associated protein tau 0.0726 0.5004 0.6752
Echinococcus multilocularis microtubule associated protein 2 0.0726 0.5004 0.855
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.007 0.0375 0.06
Loa Loa (eye worm) hypothetical protein 0.0314 0.21 0.3589
Schistosoma mansoni hypothetical protein 0.0065 0.0344 0.0442
Echinococcus granulosus microtubule associated protein 2 0.0726 0.5004 0.855
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0314 0.21 0.3569
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0847 0.5852 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.002 0.0025 0.0043
Schistosoma mansoni hypothetical protein 0.0065 0.0344 0.0442
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.0422 0.068
Leishmania major cathepsin L-like protease 0.0076 0.0422 0.0537
Echinococcus granulosus nuclear factor of activated T cells 5 0.0083 0.0472 0.0806
Loa Loa (eye worm) ctsf protein 0.002 0.0025 0.0043
Echinococcus granulosus cathepsin l cysteine peptidase 0.002 0.0025 0.0043
Leishmania major carbonic anhydrase family protein, putative 0.1066 0.7401 1
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Toxoplasma gondii hypothetical protein 0.0314 0.21 1
Brugia malayi MH1 domain containing protein 0.0042 0.0184 0.0284
Plasmodium vivax vivapain-2 0.002 0.0025 0.5
Onchocerca volvulus 0.002 0.0025 1
Echinococcus multilocularis GPCR, family 2 0.0065 0.0344 0.0588
Loa Loa (eye worm) hypothetical protein 0.0141 0.0878 0.1501
Echinococcus granulosus carbonic anhydrase 0.0314 0.21 0.3589
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0847 0.5852 1
Brugia malayi MH2 domain containing protein 0.0042 0.0184 0.0284
Schistosoma mansoni smad1 5 8 and 0.0042 0.0184 0.0224
Entamoeba histolytica carbonic anhydrase, putative 0.1066 0.7401 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.1338 0.2263
Loa Loa (eye worm) hypothetical protein 0.0019 0.0018 0.0031
Trypanosoma cruzi major cysteine proteinase, putative 0.006 0.0307 0.0483
Loa Loa (eye worm) nuclear factor I 0.0023 0.005 0.0085
Schistosoma mansoni smad 0.0042 0.0184 0.0224
Echinococcus multilocularis mothers against decapentaplegic 2 0.0019 0.0018 0.0031
Schistosoma mansoni hypothetical protein 0.0065 0.0344 0.0442
Echinococcus multilocularis carbonic anhydrase 0.0314 0.21 0.3589
Loa Loa (eye worm) hypothetical protein 0.002 0.0025 0.0043
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0344 0.0588
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0344 0.0588
Brugia malayi MH1 domain containing protein 0.0023 0.005 0.0054
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Echinococcus granulosus Smad4 0.0042 0.0184 0.0314
Plasmodium falciparum carbonic anhydrase 0.0314 0.21 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.1338 0.2263
Onchocerca volvulus 0.002 0.0025 1
Plasmodium vivax vivapain-2 0.002 0.0025 0.5
Leishmania major carbonic anhydrase-like protein 0.0847 0.5852 0.7899
Onchocerca volvulus Cathepsin L homolog 0.002 0.0025 1
Echinococcus multilocularis carbonic anhydrase 0.0314 0.21 0.3589
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.0878 0.1474
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0018 0.0031
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0344 0.0559
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0184 0.0314
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0184 0.0314
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0847 0.5852 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0184 0.0224
Leishmania major cathepsin L-like protease 0.0076 0.0422 0.0537
Onchocerca volvulus 0.002 0.0025 1
Schistosoma mansoni carbonic anhydrase-related 0.0314 0.21 0.282
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0847 0.5852 1
Schistosoma mansoni Smad4 0.0042 0.0184 0.0224
Loa Loa (eye worm) transcription factor SMAD2 0.0624 0.4279 0.7312
Schistosoma mansoni cathepsin F (C01 family) 0.002 0.0025 0.001
Schistosoma mansoni smad1 5 8 and 0.0042 0.0184 0.0224
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0344 0.0588
Echinococcus multilocularis mothers against decapentaplegic 6 0.0019 0.0018 0.0031
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0083 0.0472 0.0806
Echinococcus multilocularis cysteine protease 0.002 0.0025 0.0043
Echinococcus granulosus mothers against decapentaplegic 6 0.0019 0.0018 0.0031
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Onchocerca volvulus Cathepsin F homolog 0.002 0.0025 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0314 0.21 0.3569
Echinococcus granulosus mothers against decapentaplegic 2 0.0019 0.0018 0.0031
Schistosoma mansoni hypothetical protein 0.0141 0.0878 0.1165
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0184 0.0314
Schistosoma mansoni hypothetical protein 0.0065 0.0344 0.0442
Echinococcus granulosus carbonic anhydrase 0.0314 0.21 0.3589
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0018 0.0031
Onchocerca volvulus 0.002 0.0025 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.002 0.0025 0.0043
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0847 0.5852 0.7901
Brugia malayi MH1 domain containing protein 0.0023 0.005 0.0054
Echinococcus multilocularis cysteine protease 0.002 0.0025 0.0043
Brugia malayi Cathepsin L-like precursor 0.002 0.0025 0.0012
Loa Loa (eye worm) carbonic anhydrase 3 0.0847 0.5852 1
Echinococcus granulosus smad 0.0042 0.0184 0.0314
Loa Loa (eye worm) hypothetical protein 0.0314 0.21 0.3589
Onchocerca volvulus Cathepsin L homolog 0.002 0.0025 1
Loa Loa (eye worm) Smad1 0.0042 0.0184 0.0314

Activities

Activity type Activity value Assay description Source Reference
Relative binding affinity (binding) % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 1 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430
Relative binding affinity (binding) % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 5 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430
Relative binding affinity (binding) % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 3 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430
Relative binding affinity (binding) 0 % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 1 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430
Relative binding affinity (binding) 0 % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 3 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430
Relative binding affinity (binding) 0 % In vitro binding affinity of the compound towards Endothelial differentiation G-protein coupled receptor 5 in CHO cells using [3H]-S1P as radioligand relative to SIP; Not active ChEMBL. 12482430

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.

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