Detailed information for compound 1960685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.703 | Formula: C38H35N3O3
  • H donors: 1 H acceptors: 4 LogP: 8.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)c1cccc(c1)Cn1c(nc2c1ccc(c2)OCc1ccc2c(n1)cccc2)CC1(CCCC1)C(=O)O
  • InChi: 1S/C38H35N3O3/c1-26-11-13-28(14-12-26)30-9-6-7-27(21-30)24-41-35-18-17-32(44-25-31-16-15-29-8-2-3-10-33(29)39-31)22-34(35)40-36(41)23-38(37(42)43)19-4-5-20-38/h2-3,6-18,21-22H,4-5,19-20,23-25H2,1H3,(H,42,43)
  • InChiKey: CHKZXXJRYMBYME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL No references

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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0273 0.5 0.5
Loa Loa (eye worm) thymidylate synthase 0.0273 0.5 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0273 0.5 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Onchocerca volvulus 0.0273 0.5 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0273 0.5 0.5
Echinococcus multilocularis thymidylate synthase 0.0273 0.5 0.5
Mycobacterium ulcerans thymidylate synthase 0.0273 0.5 0.5
Echinococcus granulosus thymidylate synthase 0.0273 0.5 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0273 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13 nM BindingDB_Patents: Binding Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. 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.
 
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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