Detailed information for compound 1056982

Basic information

Technical information
  • TDR Targets ID: 1056982
  • Name: 1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3 -b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1 ,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a -dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6a S,6bS,7aR,10aR,10bR)-
  • MW: 482.651 | Formula: C30H42O5
  • H donors: 1 H acceptors: 4 LogP: 6.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C[C@@H]2[C@H]([C@]3(C1)CCC(=O)O)C(=C)C(=O)O2)C)C)/C
  • InChi: 1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
  • InChiKey: YLQIANWVVVMWMO-VDPDGNGOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS-195699
  • AIDS195699
  • Coronalolide

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
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1559 0.1495
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0074 0.012
Brugia malayi intermediate filament protein 0.0029 0.0768 0.1241
Onchocerca volvulus Glycogen phosphorylase homolog 0.0125 0.619 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.3001 0.4848
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3001 0.2949
Brugia malayi carbohydrate phosphorylase 0.0125 0.619 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.215 0.3474
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3001 0.2949
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.215 0.3474
Echinococcus multilocularis geminin 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0074 0.012
Loa Loa (eye worm) RNA binding protein 0.0069 0.3001 0.4848
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2222 0.2164
Echinococcus multilocularis tar DNA binding protein 0.0069 0.3001 0.2949
Loa Loa (eye worm) hypothetical protein 0.0029 0.0738 0.1192
Entamoeba histolytica glycogen phosphorylase, putative 0.0125 0.619 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2222 0.2164
Schistosoma mansoni glycogen phosphorylase 0.0125 0.619 0.6161
Brugia malayi TAR-binding protein 0.0069 0.3001 0.4848
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3001 0.2949
Brugia malayi hypothetical protein 0.0043 0.1559 0.2518
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.324 0.319
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0074 0.012
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0768 0.1241
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1189 0.1921
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2222 0.359
Schistosoma mansoni lamin 0.0029 0.0768 0.0699
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1559 0.1495
Schistosoma mansoni hypothetical protein 0.0043 0.1559 0.1495
Schistosoma mansoni intermediate filament proteins 0.0029 0.0768 0.0699
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2222 0.2164
Echinococcus granulosus Glycosyl transferase family 35 0.0125 0.619 0.6161
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.324 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.324 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2222 0.2164
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2222 0.2164
Entamoeba histolytica glycogen phosphorylase, putative 0.0054 0.2173 0.1327
Echinococcus granulosus intermediate filament protein 0.0029 0.0768 0.0699
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1559 0.1495
Echinococcus granulosus lamin 0.0029 0.0768 0.0699
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.324 0.319
Echinococcus multilocularis lamin dm0 0.0029 0.0768 0.0699
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.324 1
Loa Loa (eye worm) TAR-binding protein 0.0069 0.3001 0.4848
Echinococcus granulosus glycogen phosphorylase 0.0125 0.619 0.6161
Schistosoma mansoni glycogen phosphorylase 0.0125 0.619 0.6161
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3001 0.2949
Brugia malayi RNA binding protein 0.0069 0.3001 0.4848
Trichomonas vaginalis glycogen phosphorylase, putative 0.0125 0.619 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1189 0.1921
Echinococcus multilocularis musashi 0.0029 0.0768 0.0699
Loa Loa (eye worm) hypothetical protein 0.0029 0.0768 0.1241
Schistosoma mansoni hypothetical protein 0.0192 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0125 0.619 1
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.3001 0.4848
Entamoeba histolytica glycogenphosphorylase, putative 0.0054 0.2173 0.1327
Schistosoma mansoni lamin 0.0029 0.0768 0.0699
Schistosoma mansoni glycogen phosphorylase 0.0054 0.2173 0.2114
Chlamydia trachomatis glycogen phosphorylase 0.0125 0.619 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0125 0.619 0.6161
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.324 1
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0768 0.1241
Schistosoma mansoni tar DNA-binding protein 0.0069 0.3001 0.2949
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2222 0.2164
Echinococcus multilocularis lamin 0.0029 0.0768 0.0699
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0074 0.012
Giardia lamblia Glycogen phosphorylase 0.0125 0.619 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2222 0.359
Loa Loa (eye worm) hypothetical protein 0.0054 0.215 0.3474
Loa Loa (eye worm) glycogen phosphorylase 0.0125 0.619 1
Schistosoma mansoni hypothetical protein 0.0192 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0054 0.2173 0.1327
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.324 0.319
Echinococcus granulosus lamin dm0 0.0029 0.0768 0.0699
Echinococcus granulosus glycogen phosphorylase 0.0125 0.619 0.6161
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.324 0.319
Trichomonas vaginalis glycogen phosphorylase, putative 0.0125 0.619 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.324 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.324 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.215 0.3474
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0768 0.1241
Echinococcus granulosus tar DNA binding protein 0.0069 0.3001 0.2949
Echinococcus multilocularis glycogen phosphorylase 0.0125 0.619 0.6161
Echinococcus multilocularis glycogen phosphorylase 0.0125 0.619 0.6161
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2222 0.2164
Schistosoma mansoni hypothetical protein 0.0037 0.1189 0.1123

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.98 ug ml-1 Cytotoxicity against human SW620 cells after 3 days by MTT assay ChEMBL. 19456120
IC50 (functional) = 6.41 ug ml-1 Cytotoxicity against human HepG2 cells after 3 days by MTT assay ChEMBL. 19456120
IC50 (functional) = 6.59 ug ml-1 Cytotoxicity against human BT474 cells after 3 days by MTT assay ChEMBL. 19456120

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19456120

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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