Detailed information for compound 1140843

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.874 | Formula: C39H57NO4
  • H donors: 2 H acceptors: 3 LogP: 8.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CCNC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
  • InChi: 1S/C39H57NO4/c1-34(2)30-13-17-39(7)32(37(30,5)16-14-31(34)42)29(41)23-27-28-24-36(4,19-18-35(28,3)20-21-38(27,39)6)33(43)40-22-15-25-9-11-26(44-8)12-10-25/h9-12,23,28,30-32,42H,13-22,24H2,1-8H3,(H,40,43)/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1
  • InChiKey: SKVFJBRZLFTLHC-HMPDDEAPSA-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 Alhambra homolog 0.0029 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 1 1
Schistosoma mansoni hypothetical protein 0.0047 0.087 0.1267
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.029 0.0423
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.4658 0.4658
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.5732 0.5732
Echinococcus granulosus geminin 0.0173 0.6866 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.087 0.1267
Plasmodium vivax hypothetical protein, conserved 0.0029 0 0.5
Echinococcus granulosus jumonji domain containing protein 0.004 0.0541 0.0787
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.087 0.1267
Brugia malayi RNA binding protein 0.0126 0.4658 0.4658
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.087 0.087
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.4658 0.4658
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.087 0.1267
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4658 0.6784
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Brugia malayi jmjC domain containing protein 0.0035 0.029 0.029
Brugia malayi jmjC domain containing protein 0.0095 0.314 0.314
Schistosoma mansoni hypothetical protein 0.0047 0.087 0.1267
Schistosoma mansoni hypothetical protein 0.0047 0.087 0.1267
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.087 0.087
Echinococcus multilocularis tar DNA binding protein 0.0126 0.4658 0.6784
Schistosoma mansoni hypothetical protein 0.0173 0.6866 1
Echinococcus multilocularis GPCR, family 2 0.0047 0.087 0.1267
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4658 0.6784
Echinococcus granulosus GPCR family 2 0.0047 0.087 0.1267
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0102 0.3482 0.3482
Echinococcus granulosus tar DNA binding protein 0.0126 0.4658 0.6784
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.3482 0.3482
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4658 0.6784
Loa Loa (eye worm) hypothetical protein 0.005 0.0986 0.0986
Loa Loa (eye worm) hypothetical protein 0.0149 0.5732 0.5732
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0541 0.0787
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2211 0.322
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4658 0.6784
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.029 0.029
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0238 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4658 0.6784
Schistosoma mansoni hypothetical protein 0.0047 0.087 0.1267
Schistosoma mansoni hypothetical protein 0.0173 0.6866 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.5732 0.5732
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.029 0.0423
Echinococcus multilocularis geminin 0.0173 0.6866 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.029 0.0423
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.029 0.0423
Loa Loa (eye worm) hypothetical protein 0.0047 0.087 0.087
Loa Loa (eye worm) RNA binding protein 0.0126 0.4658 0.4658
Brugia malayi Latrophilin receptor protein 2 0.0047 0.087 0.087
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Schistosoma mansoni hypothetical protein 0.0102 0.3482 0.5071
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.5732 0.5732
Loa Loa (eye worm) TAR-binding protein 0.0126 0.4658 0.4658
Brugia malayi TAR-binding protein 0.0126 0.4658 0.4658
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.314 0.4573
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.314 0.4573
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.087 0.1267

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 31 uM Growth inhibition in mouse B16F10 after 3 days by MTT assay ChEMBL. 21888390
GI50 (functional) = 34 uM Growth inhibition in apoptosis-sensitive human PC3 after 3 days by MTT assay ChEMBL. 21888390
GI50 (functional) = 36 uM Growth inhibition in apoptosis-sensitive human MCF7 after 3 days by MTT assay ChEMBL. 21888390
GI50 (functional) = 37 uM Growth inhibition in apoptosis-resistant human A549 after 3 days by MTT assay ChEMBL. 21888390
GI50 (functional) = 68 uM Growth inhibition in apoptosis-resistant human T98G after 3 days by MTT assay ChEMBL. 21888390
GI50 (functional) > 100 uM Growth inhibition in apoptosis-resistant human SK-MEL-28 after 3 days by MTT assay ChEMBL. 21888390

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

No literature references available for this target.

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