Detailed information for compound 159065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 831.901 | Formula: C45H53NO14
  • H donors: 3 H acceptors: 8 LogP: 4.13 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C=CC3[C@](C2[C@@H]([C@]2(C(C1C(=C(OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)C)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
  • InChi: 1S/C45H53NO14/c1-24-29(57-39(52)33(49)32(27-16-12-10-13-17-27)46-40(53)60-41(4,5)6)22-45(54)37(58-38(51)28-18-14-11-15-19-28)35-43(9,21-20-30-44(35,23-55-30)59-26(3)48)36(50)34(56-25(2)47)31(24)42(45,7)8/h10-21,30-35,37,49,54H,22-23H2,1-9H3,(H,46,53)/t30?,31?,32-,33+,34+,35?,37-,43+,44-,45+/m0/s1
  • InChiKey: WIWUWLPODBTWTO-RDLCXZIDSA-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 0.0146 0.5689 0.5462
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1191 0.0727
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1956 0.1532
Plasmodium vivax SET domain protein, putative 0.0029 0.0501 1
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 0.5689 1
Brugia malayi Pre-SET motif family protein 0.0204 0.8247 0.8247
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 0.5689 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8247 0.8167
Echinococcus granulosus vesicular acetylcholine transporter 0.0243 1 1
Trichomonas vaginalis set domain proteins, putative 0.0232 0.9496 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0243 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1191 0.0727
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0243 1 1
Brugia malayi hypothetical protein 0.0028 0.0437 0.0437
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1956 0.1532
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1191 0.0773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1191 0.0727
Brugia malayi RNA binding protein 0.0062 0.1956 0.1956
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1956 0.1589
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1956 0.1589
Loa Loa (eye worm) hypothetical protein 0.0038 0.0871 0.0454
Loa Loa (eye worm) hypothetical protein 0.0055 0.1643 0.1261
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0243 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1191 0.0727
Leishmania major hypothetical protein, conserved 0.0146 0.5689 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.1956 0.1589
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0501 0.005
Schistosoma mansoni hypothetical protein 0.0038 0.0871 0.0389
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1191 0.1191
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1956 0.1532
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0871 0.0871
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1191 0.0727
Echinococcus multilocularis vesicular acetylcholine transporter 0.0243 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1956 0.1956
Trypanosoma brucei Emopamil binding protein, putative 0.0146 0.5689 1
Brugia malayi TAR-binding protein 0.0062 0.1956 0.1956
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1191 0.0773
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1956 0.1532
Brugia malayi Pre-SET motif family protein 0.0029 0.0501 0.0501
Echinococcus granulosus tar DNA binding protein 0.0062 0.1956 0.1574
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1191 0.0789
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0437 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0501 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1643 0.1643
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1643 0.1643
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0146 0.5689 1
Trypanosoma cruzi Emopamil binding protein, putative 0.0146 0.5689 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1956 0.1532
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0437 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0501 0.0067
Trypanosoma cruzi Emopamil binding protein, putative 0.0146 0.5689 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1643 0.1261
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1956 0.1532
Onchocerca volvulus 0.0232 0.9496 0.947

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 nM Concentration of compound to inhibit the growth of human A2780 ovarian carcinoma cells(in vitro) ChEMBL. 9288161
IC50 (functional) = 1.2 nM Concentration of compound to inhibit the growth of human A2780 ovarian carcinoma cells(in vitro) ChEMBL. 9288161
Mitotic index (functional) = 10 nM Concentration inducing 20% mitotic index for mitotic block in murine B16 melanoma cells ChEMBL. 9288161
Mitotic index (functional) = 10 nM Concentration inducing 20% mitotic index for mitotic block in murine B16 melanoma cells ChEMBL. 9288161
T/C (functional) = 181 % % T/C(is ratio of median survival time in the group receiving the optimal dose to median survival time in the vehicle control group X 100.) is measured in B16 melanoma cells at the dose of 50 ng/kg on the days 1 and 3(experiment 1) ChEMBL. 9288161
T/C (functional) = 181 % % T/C(is ratio of median survival time in the group receiving the optimal dose to median survival time in the vehicle control group X 100.) is measured in B16 melanoma cells at the dose of 50 ng/kg on the days 1 and 3(experiment 2) ChEMBL. 9288161
T/C (functional) = 181 % % T/C(is ratio of median survival time in the group receiving the optimal dose to median survival time in the vehicle control group X 100.) is measured in B16 melanoma cells at the dose of 50 ng/kg on the days 1 and 3(experiment 1) ChEMBL. 9288161
T/C (functional) = 181 % % T/C(is ratio of median survival time in the group receiving the optimal dose to median survival time in the vehicle control group X 100.) is measured in B16 melanoma cells at the dose of 50 ng/kg on the days 1 and 3(experiment 2) ChEMBL. 9288161

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9288161

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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