Detailed information for compound 1993685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.547 | Formula: C23H26FN5O4S
  • H donors: 3 H acceptors: 5 LogP: 2.49 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cnc(cn1)c1ccc(cc1F)c1ccccc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
  • InChi: 1S/C23H26FN5O4S/c1-23(2,3)33-22(30)26-10-11-29-34(31,32)20-7-5-4-6-16(20)15-8-9-17(18(24)12-15)19-13-28-21(25)14-27-19/h4-9,12-14,29H,10-11H2,1-3H3,(H2,25,28)(H,26,30)
  • InChiKey: BXRXHDPTIPNNOX-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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.3971 0.8679
Loa Loa (eye worm) follicle stimulating hormone receptor 0.027 0.9781 0.9781
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.008 0.2436 0.2436
Brugia malayi Cytochrome P450 family protein 0.0027 0.0394 0.0394
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.1027 0.1027
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0 0.5
Onchocerca volvulus 0.0056 0.1533 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0119 0.3971 0.3971
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.2436 0.5324
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0017 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0276 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.3971 0.8679
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.2213 0.2213
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0394 0.3839
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0119 0.3971 0.3971
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2213 0.4836
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.1027 0.1027
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0394 0.3839
Loa Loa (eye worm) hypothetical protein 0.0043 0.1027 0.1027
Echinococcus multilocularis tar DNA binding protein 0.0074 0.2213 0.2213
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2213 0.4836
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.1027 0.1027
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0394 0.0394
Brugia malayi TAR-binding protein 0.0074 0.2213 0.2213
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0394 0.3839
Brugia malayi RNA binding protein 0.0074 0.2213 0.2213
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.1027 0.1027
Echinococcus granulosus tar DNA binding protein 0.0074 0.2213 0.2213
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0017 0.0015 0.0034
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2213 0.4836
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1027 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2213 0.4836
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0 0.5
Toxoplasma gondii melibiase subfamily protein 0.0119 0.3971 0.8679
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0043 0.1027 0.5
Loa Loa (eye worm) hypothetical protein 0.0276 1 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.1533 0.1533
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.4575 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1027 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.1027 0.1027
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.1027 0.2244
Toxoplasma gondii Alpha-galactosidase 0.0017 0.0015 0.0034
Loa Loa (eye worm) cytochrome P450 family protein 0.0039 0.0858 0.0858
Loa Loa (eye worm) TAR-binding protein 0.0074 0.2213 0.2213
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.4575 1
Schistosoma mansoni hypothetical protein 0.0056 0.1533 0.335
Leishmania major cytochrome p450-like protein 0.0027 0.0394 0.3839
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.2213 0.2213
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.008 0.2436 0.2311
Mycobacterium leprae putative cytochrome p450 0.0017 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.3971 0.8679
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0207 0.7342 0.7342
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0394 0.0394
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0119 0.3971 0.8679
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0039 0.0858 0.0858
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.2436 0.5324
Echinococcus multilocularis survival motor neuron protein 1 0.0276 1 1
Toxoplasma gondii MAPEG family protein 0.0135 0.4575 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0074 0.2213 0.2213
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.4575 0.4575
Brugia malayi Melibiase family protein 0.008 0.2436 0.2436
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0394 0.0394
Loa Loa (eye worm) hypothetical protein 0.0207 0.7342 0.7342
Schistosoma mansoni survival motor neuron protein 0.0056 0.1533 0.335
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.4575 0.4575
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2213 0.4836
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1027 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0394 0.0394
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.1027 0.1027
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.1027 0.2244
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0201 0.7123 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0043 0.1027 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.1027 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0394 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0119 0.3971 0.3971
Brugia malayi follicle stimulating hormone receptor 0.027 0.9781 0.9781

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence 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 pFastBacl (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 [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]. 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]. 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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