Detailed information for compound 1116207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.048 | Formula: C30H34ClNO4
  • H donors: 2 H acceptors: 3 LogP: 7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H](c1cc(C)cc(c1)C)NC(=O)c1cc(COc2cccc(c2)Cl)ccc1CCC(=O)O)C
  • InChi: 1S/C30H34ClNO4/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)32-30(35)27-16-22(8-9-23(27)10-11-29(33)34)18-36-26-7-5-6-25(31)17-26/h5-9,13-17,19,28H,10-12,18H2,1-4H3,(H,32,35)(H,33,34)/t28-/m1/s1
  • InChiKey: VSONIJBYVAGXHF-MUUNZHRXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 1 (subtype EP1) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 2 (subtype EP2) Starlite/ChEMBL References

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1091 0.1055
Echinococcus granulosus chromobox protein 1 0.0073 0.1905 0.1872
Echinococcus multilocularis chromobox protein 1 0.0073 0.1905 0.1872
Echinococcus granulosus mixed lineage leukemia protein mll 0.0017 0.008 0.0039
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0041 0.0045
Echinococcus granulosus importin subunit beta 1 0.003 0.0517 0.0478
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0759 0.0722
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0258 0.0218
Trichomonas vaginalis chromobox protein, putative 0.0073 0.1905 0.2291
Schistosoma mansoni tar DNA-binding protein 0.013 0.3718 0.3692
Echinococcus multilocularis short transient receptor potential channel 6 0.0076 0.1991 0.1959
Loa Loa (eye worm) hypothetical protein 0.0043 0.0917 0.088
Plasmodium vivax importin-beta 2, putative 0.003 0.0517 0.4184
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0026 0.0388 0.0466
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0258 0.0218
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0331 0.0398
Schistosoma mansoni hypothetical protein 0.0187 0.5565 0.5547
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0536 0.0498
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0136 0.3911 0.3887
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0876 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1697 1
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0043 0.0917 0.088
Schistosoma mansoni tar DNA-binding protein 0.013 0.3718 0.3692
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0272 0.8315 0.8308
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Loa Loa (eye worm) hypothetical protein 0.0072 0.1868 0.1834
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0026 0.0388 0.0466
Schistosoma mansoni transient receptor potential channel 0.0076 0.1991 0.1959
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0476 0.0573
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0331 0.1187
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0965 0.116
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.5607 0.6743
Toxoplasma gondii histone lysine methyltransferase SET1 0.0121 0.3448 1
Brugia malayi Importin beta-1 subunit 0.003 0.0517 0.0617
Echinococcus multilocularis transient receptor potential gamma protein 0.0115 0.3248 0.322
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0864 0.0436
Loa Loa (eye worm) hypothetical protein 0.0049 0.1131 0.1095
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0017 0.008 0.0039
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0876 1
Brugia malayi Heterochromatin protein 1 0.0073 0.1905 0.2287
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.3718 0.3692
Loa Loa (eye worm) hypothetical protein 0.0031 0.0536 0.0498
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0536 0.0873
Schistosoma mansoni importin beta-1 0.003 0.0517 0.0478
Loa Loa (eye worm) RNA binding protein 0.013 0.3718 0.3692
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1091 0.1055
Echinococcus multilocularis chromobox protein 1 0.0073 0.1905 0.1872
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0759 0.0722
Brugia malayi RNA, U transporter 1 0.0086 0.2324 0.2791
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0173 0.0208
Onchocerca volvulus 0.0236 0.716 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0021 0.0205 0.0165
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0876 0.1054
Schistosoma mansoni cpg binding protein 0.0067 0.1699 0.1665
Trichomonas vaginalis chromobox protein, putative 0.0073 0.1905 0.2291
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0517 0.4184
Entamoeba histolytica hypothetical protein 0.0025 0.0331 0.1187
Echinococcus multilocularis transient receptor potential ion channel A 0.0111 0.3124 0.3096
Brugia malayi chromobox protein homolog 3 0.0041 0.0864 0.1035
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0588
Brugia malayi RNA recognition motif domain containing protein 0.013 0.3718 0.4469
Plasmodium vivax SET domain protein, putative 0.0031 0.0536 0.4501
Entamoeba histolytica hypothetical protein 0.0038 0.0759 0.811
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Echinococcus multilocularis snurportin 1 0.0324 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Schistosoma mansoni ap endonuclease 0.0042 0.0876 0.0839
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0258 0.0306
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0627 0.0749
Echinococcus granulosus short transient receptor potential channel 6 0.0076 0.1991 0.1959
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0272 0.8315 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1091 0.1055
Brugia malayi CHD4 protein 0.0016 0.0041 0.0044
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0517 0.0811
Brugia malayi Pre-SET motif family protein 0.0208 0.624 0.7503
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0017 0.008 0.0039
Plasmodium falciparum importin beta, putative 0.003 0.0517 0.4184
Echinococcus multilocularis cpg binding protein 0.0067 0.1699 0.1665
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0536 0.0498
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Schistosoma mansoni chromobox protein 0.0073 0.1905 0.1872
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1697 1
Brugia malayi Transient-receptor-potential like protein 0.0043 0.0917 0.1098
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0021 0.0205 0.0165
Brugia malayi CXXC zinc finger family protein 0.0063 0.1582 0.1899
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0759 0.0722
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1091 0.1055
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Echinococcus granulosus geminin 0.0187 0.5565 0.5547
Loa Loa (eye worm) CXXC zinc finger family protein 0.0063 0.1582 0.1548
Loa Loa (eye worm) hypothetical protein 0.0039 0.0793 0.0755
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1091 0.1055
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0456 0.0417
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0876 0.0839
Schistosoma mansoni ap endonuclease 0.0042 0.0876 0.0839
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.5607 0.6743
Loa Loa (eye worm) hypothetical protein 0.0115 0.3248 0.322
Echinococcus multilocularis tar DNA binding protein 0.013 0.3718 0.3692
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1131 0.1357
Echinococcus granulosus transient receptor potential ion channel A 0.0111 0.3124 0.3096
Echinococcus granulosus chromobox protein 1 0.0073 0.1905 0.1872
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0876 0.0839
Echinococcus granulosus transient receptor potential gamma protein 0.0115 0.3248 0.322
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.0876 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0517 0.0478
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0139 0.0167
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0324 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0876 0.1054
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Schistosoma mansoni hypothetical protein 0.0187 0.5565 0.5547
Leishmania major importin beta-1 subunit, putative 0.0025 0.0331 0.051
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0041 0.0045
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1131 0.1095
Schistosoma mansoni cpg binding protein 0.0067 0.1699 0.1665
Loa Loa (eye worm) histone methyltransferase 0.0021 0.0205 0.0165
Loa Loa (eye worm) TAR-binding protein 0.013 0.3718 0.3692
Schistosoma mansoni cpg binding protein 0.0063 0.1582 0.1548
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.0876 1
Schistosoma mansoni hypothetical protein 0.0034 0.0627 0.0588
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.1697 0.4511
Brugia malayi hypothetical protein 0.0038 0.0759 0.0909
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0536 0.0498
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0331 0.0398
Trichomonas vaginalis ran, putative 0.0022 0.0258 0.031
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0331 0.0398
Toxoplasma gondii exonuclease III APE 0.0042 0.0876 0.1939
Echinococcus granulosus TRP transient receptor potential channel 0.0043 0.0917 0.088
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0476 0.0573
Echinococcus multilocularis importin subunit beta 1 0.003 0.0517 0.0478
Schistosoma mansoni transient receptor potential channel 4 0.0115 0.3248 0.322
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0258 0.0218
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0876 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0043 0.0924 0.0887
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1131 0.1357
Brugia malayi Pre-SET motif family protein 0.0031 0.0536 0.064
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0876 0.0839
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0876 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1091 0.1055
Schistosoma mansoni tar DNA-binding protein 0.013 0.3718 0.3692
Entamoeba histolytica hypothetical protein 0.0038 0.0759 0.811
Onchocerca volvulus 0.0063 0.1582 0.1527
Echinococcus granulosus tar DNA binding protein 0.013 0.3718 0.3692
Onchocerca volvulus Glucosylceramidase homolog 0.0179 0.5296 0.7169
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.1697 1
Schistosoma mansoni hypothetical protein 0.0324 1 1
Trichomonas vaginalis set domain proteins, putative 0.0236 0.716 0.861
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.002 0.0173 0.0208
Schistosoma mansoni tar DNA-binding protein 0.013 0.3718 0.3692
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0876 0.105
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0864 0.1039
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0536 0.0498
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.1697 0.1663
Loa Loa (eye worm) hypothetical protein 0.0041 0.0864 0.0827
Brugia malayi TAR-binding protein 0.013 0.3718 0.4469
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0517 0.4184
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Trichomonas vaginalis glucosylceramidase, putative 0.0179 0.5296 0.637
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1697 0.1663
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0965 0.0589
Schistosoma mansoni transient receptor potential channel 0.0076 0.1991 0.1959
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0876 1
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0196 0.0232
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0017 0.008 0.0039
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1697 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.624 0.6224
Echinococcus granulosus cpg binding protein 0.0067 0.1699 0.1665
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.1697 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1091 0.1055
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1697 0.1663
Echinococcus granulosus short transient receptor potential channel 6 0.0076 0.1991 0.1959
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.1905 0.1872
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0876 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0864 0.1039
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1091 0.1055
Echinococcus multilocularis short transient receptor potential channel 6 0.0076 0.1991 0.1959
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.0876 1
Brugia malayi RNA binding protein 0.013 0.3718 0.4469
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1091 0.1308
Echinococcus multilocularis geminin 0.0187 0.5565 0.5547
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0965 0.116
Schistosoma mansoni hypothetical protein 0.0038 0.0759 0.0722
Entamoeba histolytica hypothetical protein 0.0038 0.0759 0.811
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.3718 0.3692
Onchocerca volvulus 0.0043 0.0924 0.0527
Schistosoma mansoni chromobox protein 0.0073 0.1905 0.1872
Entamoeba histolytica hypothetical protein 0.0038 0.0759 0.811
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0026 0.0388 0.0466
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0017 0.008 0.0039
Schistosoma mansoni ran 0.0022 0.0258 0.0218
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0536 0.0498
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.1697 0.1663
Schistosoma mansoni transient receptor potential channel 0.0115 0.3248 0.322
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.0876 0.4298
Schistosoma mansoni ran 0.0022 0.0258 0.0218
Loa Loa (eye worm) hypothetical protein 0.0032 0.0577 0.0539
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.8315 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0536 0.0498

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.8 nM Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin ChEMBL. 20385498
Ki (binding) = 0.16 nM Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 20385498
Ki (binding) = 790 nM Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 20385498
Ki (binding) = 4400 nM Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting ChEMBL. 20385498
Ki (binding) > 10000 nM Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 20385498

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.