Detailed information for compound 1737150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 944.125 | Formula: C53H65N7O9
  • H donors: 4 H acceptors: 6 LogP: 5.03 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@@](C2)(CC)NC(=O)NCc1ccccn1)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)C
  • InChi: 1S/C53H65N7O9/c1-8-49(57-48(64)55-29-34-15-12-13-21-54-34)27-33-28-52(46(62)67-6,42-36(18-23-59(30-33)31-49)35-16-10-11-17-39(35)56-42)38-25-37-40(26-41(38)66-5)58(4)44-51(37)20-24-60-22-14-19-50(9-2,43(51)60)45(69-32(3)61)53(44,65)47(63)68-7/h10-17,19,21,25-26,33,43-45,56,65H,8-9,18,20,22-24,27-31H2,1-7H3,(H2,55,57,64)/t33-,43+,44-,45-,49+,50-,51-,52+,53+/m1/s1
  • InChiKey: KCTIIDXMWIYCNA-DEHDGIPMSA-N  

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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Schistosoma mansoni cathepsin F (C01 family) 0.0036 0.0124 0.0186
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0036 0.0124 0.0491
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0102 0.1373
Echinococcus multilocularis cathepsin L 0.0019 0.005 0.0074
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Plasmodium vivax vivapain-2 0.0036 0.0124 0.0158
Plasmodium falciparum protoporphyrinogen oxidase 0.0166 0.0676 0.0966
Echinococcus granulosus lysine specific histone demethylase 1A 0.0166 0.0676 0.1065
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0012 0.0021 0.0016
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Leishmania major UDP-galactopyranose mutase 0.0166 0.0676 0.0861
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0603 0.2535 1
Brugia malayi Papain family cysteine protease containing protein 0.0019 0.005 0.006
Loa Loa (eye worm) hypothetical protein 0.0024 0.0073 0.0937
Entamoeba histolytica cysteine protease, putative 0.0036 0.0124 0.0301
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Brugia malayi Cathepsin L-like cysteine proteinase 0.0024 0.0073 0.0096
Schistosoma mansoni hypothetical protein 0.0443 0.1854 0.2832
Onchocerca volvulus Cathepsin L homolog 0.0036 0.0124 0.0846
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Plasmodium vivax vivapain-1 0.0019 0.005 0.0044
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.1704
Brugia malayi hypothetical protein 0.0166 0.0676 0.102
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Onchocerca volvulus 0.0036 0.0124 0.0846
Echinococcus granulosus cathepsin L cysteine protease 0.0019 0.005 0.0074
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2359 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0036 0.0124 0.1704
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Schistosoma mansoni hypothetical protein 0.0184 0.0751 0.1145
Echinococcus multilocularis microtubule associated protein 2 0.1495 0.6329 1
Schistosoma mansoni hypothetical protein 0.0184 0.0751 0.1145
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0073 0.0289
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0603 0.2535 1
Echinococcus granulosus cathepsin l1 0.0036 0.0124 0.0192
Echinococcus multilocularis cathepsin L cysteine protease 0.0036 0.0124 0.0192
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0019 0.005 0.0071
Echinococcus granulosus microtubule associated protein 2 0.1495 0.6329 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0109 0.0432 0.0631
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Loa Loa (eye worm) cysteine protease 0.0036 0.0124 0.1704
Brugia malayi CXXC zinc finger family protein 0.0031 0.0102 0.0141
Trypanosoma cruzi cysteine peptidase, putative 0.0019 0.005 0.0044
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0019 0.005 0.0044
Echinococcus multilocularis cysteine protease 0.0036 0.0124 0.0192
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0036 0.0124 0.0192
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0603 0.2535 0.4002
Plasmodium vivax unspecified product 0.0019 0.005 0.0044
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0603 0.2535 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0603 0.2535 0.3857
Schistosoma mansoni dihydroorotate dehydrogenase 0.1544 0.6538 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0603 0.2535 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.005 0.0195
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0036 0.0124 0.1704
Brugia malayi Papain family cysteine protease containing protein 0.0019 0.005 0.006
Echinococcus granulosus cathepsin L cysteine proteinase 0.0036 0.0124 0.0192
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1544 0.6538 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.005 0.0195
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0019 0.005 0.0071
Plasmodium vivax vivapain-2 0.0036 0.0124 0.0158
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1544 0.6538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0168 0.0684 0.0873
Trypanosoma cruzi cysteine proteinase, putative 0.0019 0.005 0.0044
Brugia malayi Cathepsin L-like precursor 0.0024 0.0073 0.0096
Schistosoma mansoni cpg binding protein 0.0031 0.0102 0.0152
Plasmodium falciparum dihydroorotate dehydrogenase 0.1544 0.6538 1
Echinococcus granulosus cathepsin l1 0.0024 0.0073 0.0111
Echinococcus granulosus cpg binding protein 0.0033 0.011 0.0169
Plasmodium vivax hypothetical protein, conserved 0.0166 0.0676 0.1006
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0221 0.015
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1544 0.6538 1
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Loa Loa (eye worm) hypothetical protein 0.0024 0.0073 0.0937
Onchocerca volvulus 0.0166 0.0676 1
Onchocerca volvulus 0.0031 0.0102 0.0481
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0024 0.0073 0.0289
Onchocerca volvulus Cathepsin F homolog 0.0036 0.0124 0.0846
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0166 0.0676 0.0966
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0012 0.0021 0.0152
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0603 0.2535 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1544 0.6538 0.5
Echinococcus granulosus cysteine protease 0.0019 0.005 0.0074
Onchocerca volvulus 0.0036 0.0124 0.0846
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0166 0.0676 0.1006
Loa Loa (eye worm) fibroinase 0.0036 0.0124 0.1704
Schistosoma mansoni microtubule-associated protein tau 0.1495 0.6329 0.9681
Echinococcus granulosus dnaJ subfamily B 0.0443 0.1854 0.2926
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1544 0.6538 1
Leishmania major cathepsin L-like protease 0.0138 0.0558 0.0676
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0166 0.0676 0.1031
Echinococcus granulosus lysine specific histone demethylase 1A 0.0166 0.0676 0.1065
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Schistosoma mansoni cathepsin F (C01 family) 0.0036 0.0124 0.0186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Onchocerca volvulus 0.0036 0.0124 0.0846
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0036 0.0124 0.0192
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0603 0.2535 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0603 0.2535 1
Echinococcus multilocularis cysteine protease 0.0036 0.0124 0.0192
Onchocerca volvulus 0.0036 0.0124 0.0846
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0036 0.0124 0.0491
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1544 0.6538 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.0251 0.0379
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0152
Schistosoma mansoni cathepsin F (C01 family) 0.0024 0.0073 0.0108
Trypanosoma cruzi cysteine protease, putative 0.0019 0.005 0.0044
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Trypanosoma cruzi UDP-galactopyranose mutase 0.0166 0.0676 0.1006
Schistosoma mansoni amine oxidase 0.0166 0.0676 0.1031
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Leishmania major cathepsin L-like protease 0.0138 0.0558 0.0676
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0166 0.0676 0.0966
Plasmodium vivax hypothetical protein, conserved 0.0166 0.0676 0.1006
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0036 0.0124 0.0115
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0166 0.0676 0.1006
Leishmania major dihydroorotate dehydrogenase 0.1544 0.6538 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1544 0.6538 1
Trypanosoma cruzi cysteine peptidase, putative 0.0138 0.0558 0.0824
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Echinococcus granulosus geminin 0.0184 0.0751 0.1183
Echinococcus multilocularis dnaJ subfamily B 0.0443 0.1854 0.2926
Plasmodium falciparum cysteine proteinase falcipain 3 0.0036 0.0124 0.0115
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Leishmania major cathepsin L-like protease 0.0138 0.0558 0.0676
Onchocerca volvulus 0.0036 0.0124 0.0846
Entamoeba histolytica cysteine proteinase, putative 0.0024 0.0073 0.0096
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0166 0.0676 0.1065
Chlamydia trachomatis protoporphyrinogen oxidase 0.0166 0.0676 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0019 0.005 0.0071
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0036 0.0124 0.0115
Brugia malayi Cathepsin L-like precursor 0.0024 0.0073 0.0096
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Trypanosoma cruzi cruzipain precursor, putative 0.0138 0.0558 0.0824
Onchocerca volvulus Cathepsin L homolog 0.0036 0.0124 0.0846
Onchocerca volvulus 0.0036 0.0124 0.0846
Echinococcus multilocularis cpg binding protein 0.0033 0.011 0.0169
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Brugia malayi cathepsin L-like precursor 0.0024 0.0073 0.0096
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Schistosoma mansoni amine oxidase 0.0166 0.0676 0.1031
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0152
Onchocerca volvulus 0.0036 0.0124 0.0846
Trypanosoma cruzi cysteine proteinase, putative 0.0019 0.005 0.0044
Brugia malayi SWIRM domain containing protein 0.0166 0.0676 0.102
Trypanosoma cruzi cysteine peptidase, putative 0.0036 0.0124 0.0158
Brugia malayi amine oxidase, flavin-containing family protein 0.0166 0.0676 0.102
Brugia malayi Papain family cysteine protease containing protein 0.0036 0.0124 0.0174
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Loa Loa (eye worm) hypothetical protein 0.0024 0.0073 0.0937
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1544 0.6538 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0152
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1544 0.6538 1
Schistosoma mansoni cpg binding protein 0.0033 0.011 0.0164
Trypanosoma cruzi cysteine peptidase, putative 0.0138 0.0558 0.0824
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0126 0.0507 0.0746
Echinococcus multilocularis 0.0166 0.0676 0.1065
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1544 0.6538 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0603 0.2535 0.4002
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0012 0.0021 0.0016
Echinococcus multilocularis protoporphyrinogen oxidase 0.0166 0.0676 0.1065
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2193 0.9294 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0036 0.0124 0.0192
Echinococcus granulosus cathepsin l cysteine peptidase 0.0036 0.0124 0.0192
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Schistosoma mansoni cathepsin s 0.0012 0.0021 0.0028
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0124 0.0491
Loa Loa (eye worm) ctsf protein 0.0036 0.0124 0.1704
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 0.0558 0.0784
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0603 0.2535 0.4002
Entamoeba histolytica cysteine proteinase, putative 0.0036 0.0124 0.0301
Brugia malayi Cathepsin L-like precursor 0.0036 0.0124 0.0174
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1544 0.6538 0.6802
Echinococcus granulosus cathepsin L 0.0019 0.005 0.0074
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0011 0.0013
Trypanosoma cruzi UDP-galactopyranose mutase 0.0166 0.0676 0.1006
Toxoplasma gondii histone lysine-specific demethylase 0.0166 0.0676 0.0861
Echinococcus multilocularis geminin 0.0184 0.0751 0.1183
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1544 0.6538 0.6287
Trypanosoma cruzi cysteine peptidase, putative 0.0138 0.0558 0.0824
Plasmodium vivax vivapain-3 0.0019 0.005 0.0044
Schistosoma mansoni cpg binding protein 0.0033 0.011 0.0164
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0603 0.2535 0.4002
Brugia malayi Zinc finger, C2H2 type family protein 0.0603 0.2535 0.3867
Loa Loa (eye worm) hypothetical protein 0.0166 0.0676 1
Entamoeba histolytica cysteine proteinase, putative 0.0036 0.0124 0.0301
Brugia malayi Cathepsin L-like precursor 0.0012 0.0021 0.0016
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0124 0.0491
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0166 0.0676 0.1031
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0011 0.0013

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 670 nM Cytotoxicity against vinblastine-resistant human HCT116/VM46 cells after 72 hrs by phosphatase assay ChEMBL. 23244701

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23244701

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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