Detailed information for compound 1805678

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.047 | Formula: C26H25ClN8O2S
  • H donors: 1 H acceptors: 3 LogP: 3.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1nc(n(c1=O)CCCn1cncc1)C)N/N=c/1\sc(cn1c1ccccc1)c1ccc(cc1)Cl
  • InChi: 1S/C26H25ClN8O2S/c1-19-31-35(26(37)33(19)14-5-13-32-15-12-28-18-32)17-24(36)29-30-25-34(22-6-3-2-4-7-22)16-23(38-25)20-8-10-21(27)11-9-20/h2-4,6-12,15-16,18H,5,13-14,17H2,1H3,(H,29,36)/b30-25-
  • InChiKey: PIAGODKJEQVJDQ-JVCXMKTPSA-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
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0139 0.4208 1
Onchocerca volvulus Matrilysin homolog 0.014 0.4268 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0122 0.3286 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0139 0.4208 0.8006
Schistosoma mansoni integrin alpha-ps 0.0071 0.0423 0.0805
Onchocerca volvulus 0.009 0.1464 0.3431
Schistosoma mansoni integrin alpha 0.0158 0.5256 1
Toxoplasma gondii hypothetical protein 0.0239 0.9754 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0122 0.3286 0.3248
Loa Loa (eye worm) hypothetical protein 0.0119 0.3122 0.3122
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.023 0.9236 1
Mycobacterium ulcerans peptide deformylase 0.0239 0.9754 1
Echinococcus granulosus cathepsin b 0.0139 0.4208 0.4295
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0122 0.3286 0.5
Treponema pallidum polypeptide deformylase (def) 0.0239 0.9754 0.5
Schistosoma mansoni hypothetical protein 0.009 0.1464 0.2786
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.4208 0.8006
Plasmodium vivax peptide deformylase, putative 0.0239 0.9754 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.4208 0.8006
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0239 0.9754 1
Brugia malayi Matrixin family protein 0.0153 0.4968 0.9452
Trypanosoma brucei Peptide deformylase 2 0.0091 0.1555 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0109 0.2547 0.4845
Leishmania major polypeptide deformylase-like protein, putative 0.0091 0.1555 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0239 0.9754 0.5
Echinococcus multilocularis integrin alpha 3 0.0121 0.3211 0.3164
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0119 0.3122 0.594
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0122 0.3286 0.5
Loa Loa (eye worm) matrixin family protein 0.014 0.4268 0.4268
Schistosoma mansoni chromatin regulatory protein sir2 0.0122 0.3286 0.6251
Loa Loa (eye worm) hypothetical protein 0.0122 0.3286 0.3286
Plasmodium falciparum peptide deformylase 0.0239 0.9754 1
Echinococcus multilocularis cathepsin b 0.0139 0.4208 0.4295
Brugia malayi Hemopexin family protein 0.009 0.1464 0.2786
Echinococcus granulosus integrin alpha 3 0.0121 0.3211 0.3164
Loa Loa (eye worm) hypothetical protein 0.0087 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0106 0.2393 0.2393
Trypanosoma brucei Polypeptide deformylase 1 0.0091 0.1555 0.5
Echinococcus granulosus cathepsin b 0.0139 0.4208 0.4295
Brugia malayi NAD-dependent deacetylase SIRT1 0.0122 0.3286 0.6251
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0122 0.3286 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0139 0.4208 0.8006
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.023 0.9236 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0139 0.4208 0.8006
Brugia malayi Integrin alpha pat-2 precursor 0.0158 0.5256 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.4208 0.4208
Loa Loa (eye worm) hypothetical protein 0.0077 0.0764 0.0764
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0122 0.3286 0.5
Echinococcus multilocularis cathepsin b 0.0139 0.4208 0.4295
Schistosoma mansoni cathepsin D (A01 family) 0.0109 0.2547 0.4845
Loa Loa (eye worm) hypothetical protein 0.0124 0.3374 0.3374
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0239 0.9754 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0122 0.3286 0.3248
Onchocerca volvulus Matrix metalloproteinase homolog 0.014 0.4268 1
Chlamydia trachomatis peptide deformylase 0.0239 0.9754 0.5
Loa Loa (eye worm) matrixin family protein 0.0153 0.4968 0.4968
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0077 0.0764 0.1453

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) Antimicrobial activity against Escherichia coli ATCC 35218 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 250 ug ml-1 Antimicrobial activity against Candida albicans ATCC 60193 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 1000 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae RSKK 251 assessed as growth inhibition after 18-24 hr by broth double microdilution method 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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