Detailed information for compound 972024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.762 | Formula: C33H50N2O2
  • H donors: 2 H acceptors: 2 LogP: 6.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@](C1)(O)CC[C@@H](C2(C)C)NC(=O)c1ccccc1)C)C)C
  • InChi: 1S/C33H50N2O2/c1-22(35(6)7)25-16-19-32(5)26-13-14-27-30(2,3)28(34-29(36)23-11-9-8-10-12-23)17-20-33(27,37)21-24(26)15-18-31(25,32)4/h8-12,15,22,25-28,37H,13-14,16-21H2,1-7H3,(H,34,36)/t22-,25+,26+,27-,28-,31+,32-,33-/m0/s1
  • InChiKey: QYYVJMYMRMHFOG-CYBVICEPSA-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
Schistosoma mansoni chromobox protein 0.0189 0.2047 0.2047
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0369 0.4308 0.4308
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0795 0.0795
Plasmodium vivax JmjC domain containing protein 0.0028 0.0025 0.5
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0314 0.3615 0.5923
Echinococcus multilocularis histone acetyltransferase MYST2 0.0092 0.0828 0.1358
Brugia malayi mbt repeat family protein 0.0265 0.3004 0.58
Loa Loa (eye worm) hypothetical protein 0.0082 0.0702 0.1356
Brugia malayi jmjC domain containing protein 0.0131 0.1324 0.2556
Loa Loa (eye worm) hypothetical protein 0.0359 0.4186 0.8083
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0109 0.1049 0.1718
Echinococcus multilocularis histone acetyltransferase myst3 0.0039 0.0165 0.0271
Loa Loa (eye worm) MBCTL1 0.0092 0.0828 0.16
Loa Loa (eye worm) hypothetical protein 0.0082 0.0702 0.1356
Echinococcus granulosus polycomb protein SCMH1 0.0255 0.2874 0.4709
Loa Loa (eye worm) hypothetical protein 0.0438 0.5179 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0109 0.1049 0.1718
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0314 0.3615 0.5923
Echinococcus multilocularis lysine specific demethylase 5A 0.0074 0.0608 0.0996
Toxoplasma gondii PLU-1 family protein 0.0042 0.0204 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0359 0.4186 0.5
Echinococcus granulosus chromobox protein 2 0.0189 0.2047 0.3355
Loa Loa (eye worm) hypothetical protein 0.0076 0.0631 0.1219
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0359 0.4186 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0359 0.4186 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0369 0.4308 0.7059
Plasmodium falciparum JmjC domain-containing protein, putative 0.0028 0.0025 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0092 0.0828 0.0828
Loa Loa (eye worm) hypothetical protein 0.0183 0.198 0.3824
Schistosoma mansoni hypothetical protein 0.0314 0.3615 0.3615
Brugia malayi mbt repeat family protein 0.0438 0.5179 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0499 0.5951 0.9751
Echinococcus granulosus SAM and MBT domain containing protein 0.0369 0.4308 0.7059
Schistosoma mansoni phd finger protein 0.0039 0.0165 0.0165
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0511 0.6103 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0131 0.1324 0.2556
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0092 0.0828 0.16
Echinococcus granulosus tm gpcr rhodopsin 0.0511 0.6103 1
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2874 0.2874
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0795 0.0795
Echinococcus multilocularis chromobox protein 2 0.0189 0.2047 0.3355
Loa Loa (eye worm) mbt repeat family protein 0.0265 0.3004 0.58
Echinococcus granulosus lysine specific demethylase 5A 0.0089 0.0795 0.1303
Echinococcus granulosus histone acetyltransferase MYST2 0.0092 0.0828 0.1358
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0499 0.5951 0.9751
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0092 0.0828 0.1358
Echinococcus multilocularis polycomb protein SCMH1 0.0255 0.2874 0.4709
Echinococcus granulosus histone acetyltransferase myst3 0.0039 0.0165 0.0271
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0438 0.5179 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0828 0.16
Brugia malayi Cation transporter family protein 0.0082 0.0702 0.1356
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0082 0.0702 0.0702
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0092 0.0828 0.1358
Onchocerca volvulus 0.0289 0.3307 0.582
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0082 0.0702 0.0702
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0359 0.4186 0.8083
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2874 0.2874

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 310.6 uM Inhibition of BChE ChEMBL. 12828454
IC50 (binding) > 1000 uM Inhibition of electric eel AChE by modified Ellman method ChEMBL. 12828454

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

1 literature reference was collected for this gene.

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