Detailed information for compound 1802112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 724.969 | Formula: C48H56N2O4
  • H donors: 2 H acceptors: 3 LogP: 12.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1)C(=O)Nc1ccc2c(c1)C(C)(C)CCC2(C)C)OCCNC(=O)c1ccc(cc1)C(=C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
  • InChi: 1S/C48H56N2O4/c1-30-27-39-41(48(9,10)24-23-46(39,5)6)29-37(30)31(2)32-11-13-33(14-12-32)42(51)49-25-26-54-44(53)35-17-15-34(16-18-35)43(52)50-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,51)(H,50,52)
  • InChiKey: XHLUNCAKKIKKLX-UHFFFAOYSA-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
Brugia malayi latrophilin 2 splice variant baaae 0.0113 0.1136 0.1108
Schistosoma mansoni hypothetical protein 0.0197 0.2212 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.1136 0.1108
Schistosoma mansoni hypothetical protein 0.0026 0.0034 0.0153
Schistosoma mansoni hypothetical protein 0.0197 0.2212 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0165 0.1801 0.1774
Trypanosoma cruzi p25-alpha, putative 0.0026 0.0034 0.0023
Echinococcus multilocularis geminin 0.0197 0.2212 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.0112 0.5
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0101 0.0994 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.0888 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.0888 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0365 0.0334
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0101 0.0994 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0953 0.4222
Echinococcus multilocularis tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Loa Loa (eye worm) p25-alpha family protein 0.0807 1 1
Trypanosoma brucei p25-alpha, putative 0.0026 0.0034 0.0023
Schistosoma mansoni hypothetical protein 0.0052 0.0365 0.1648
Echinococcus multilocularis tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Echinococcus multilocularis tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Schistosoma mansoni P25 alpha-related 0.0026 0.0034 0.0153
Toxoplasma gondii p25-alpha family protein 0.0026 0.0034 0.002
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.0994 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0953 0.4222
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0365 0.0334
Trypanosoma cruzi p25-alpha, putative 0.0026 0.0034 0.0023
Echinococcus granulosus tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Onchocerca volvulus TPPP family protein homolog 0.0807 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.0365 0.1648
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0101 0.0994 1
Treponema pallidum ATP-binding protein (ylxH-1) 0.0434 0.5244 1
Toxoplasma gondii hypothetical protein 0.0026 0.0034 0.002
Echinococcus granulosus tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.003 0.0082 0.0589
Loa Loa (eye worm) hypothetical protein 0.0052 0.0365 0.0334
Schistosoma mansoni hypothetical protein 0.0052 0.0365 0.1648
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0365 0.1526
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0365 0.1526
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1199 0.1171
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0953 0.0924
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1199 0.1171
Plasmodium vivax p25-alpha family protein, putative 0.0026 0.0034 0.002
Schistosoma mansoni hypothetical protein 0.0113 0.1136 0.5134
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0031 0.0094 0.0723
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0365 0.1526
Brugia malayi hypothetical protein 0.0502 0.6106 0.6094
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0165 0.1801 0.1774
Schistosoma mansoni hypothetical protein 0.0052 0.0365 0.1648
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0032 0.5
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.0888 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0365 0.0334
Leishmania major hypothetical protein, conserved 0.0026 0.0034 0.0023
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0093 0.0888 0.3927
Echinococcus multilocularis GPCR, family 2 0.0052 0.0365 0.1526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0953 0.4305
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0061 0.0476 0.4617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0953 0.4222
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.0994 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0953 0.4305
Brugia malayi MH2 domain containing protein 0.0117 0.1199 0.1171
Loa Loa (eye worm) hypothetical protein 0.0502 0.6106 0.6094
Plasmodium falciparum p25-alpha family protein, putative 0.0026 0.0034 0.002
Leishmania major hypothetical protein, conserved 0.0026 0.0034 0.0023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0953 0.4222
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0093 0.0888 1
Echinococcus granulosus geminin 0.0197 0.2212 1
Echinococcus granulosus tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.0888 0.0859
Toxoplasma gondii p25-alpha family protein 0.0026 0.0034 0.002
Giardia lamblia Hypothetical protein 0.0026 0.0034 0.002
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.0888 0.0859
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.0994 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.1801 0.1774
Schistosoma mansoni p25-alpha domain containing protein 0.0026 0.0034 0.0153
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.0888 1
Echinococcus multilocularis tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Echinococcus granulosus GPCR family 2 0.0052 0.0365 0.1526
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.0888 0.4015
Echinococcus granulosus tubulin polymerization promoting protein family 0.0026 0.0034 0.0009
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0953 0.0924
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0101 0.0994 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0165 0.1801 0.1774
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0093 0.0888 0.3927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0953 0.4305
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0365 0.1526

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 uM Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibition after 48 hr by MTT assay ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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