Detailed information for compound 1729522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.668 | Formula: C30H43NO2
  • H donors: 1 H acceptors: 2 LogP: 6.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C
  • InChi: 1S/C30H43NO2/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-18-27(4,24(31)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,11-12,20-21H,10,13-18H2,1-7H3,(H2,31,33)/t20-,21-,26+,27-,28-,29+,30+/m0/s1
  • InChiKey: GKDDQJBQBASDQP-IITIDZKMSA-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
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0222 0.1419 0.9358
Echinococcus granulosus lysine specific demethylase 5A 0.0547 0.6469 0.9409
Toxoplasma gondii PLU-1 family protein 0.0228 0.1514 1
Brugia malayi jmjC domain containing protein 0.032 0.2948 0.1122
Echinococcus granulosus cpg binding protein 0.0271 0.2189 0.3184
Brugia malayi jmjC domain containing protein 0.0462 0.5141 0.3882
Plasmodium falciparum JmjC domain-containing protein, putative 0.0205 0.1155 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0462 0.5141 0.7477
Schistosoma mansoni jumonji/arid domain-containing protein 0.0547 0.6469 1
Schistosoma mansoni cpg binding protein 0.0271 0.2189 0.0301
Echinococcus multilocularis cpg binding protein 0.0271 0.2189 0.3184
Schistosoma mansoni jumonji/arid domain-containing protein 0.0547 0.6469 1
Schistosoma mansoni jumonji domain containing protein 0.0399 0.4165 0.4778
Plasmodium vivax JmjC domain containing protein 0.0205 0.1155 0.5
Loa Loa (eye worm) hypothetical protein 0.0219 0.138 0.0448
Echinococcus multilocularis lysine specific demethylase 5A 0.0539 0.6336 0.9216
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0573 0.6875 1
Onchocerca volvulus 0.0263 0.2057 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0263 0.2057 0.1198
Brugia malayi jmjC domain containing protein 0.032 0.2948 0.1122
Loa Loa (eye worm) hypothetical protein 0.0409 0.4328 0.3715
Schistosoma mansoni cpg binding protein 0.0271 0.2189 0.0301
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0462 0.5141 0.7477
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0573 0.6875 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 40.1 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production incubated for 2 hrs prior to LPS-challenge measured after 24 hrs by Griess method ChEMBL. 23373965

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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