Detailed information for compound 1694848

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.133 | Formula: C28H36ClN5O6S
  • H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: N=C/C(=C(\C(=O)Nc1cccc(c1)Cl)/OCC1(C)CC1)/N1CCN(CC1)S(=O)(=O)NCc1ccc(c(c1)OC)OC
  • InChi: 1S/C28H36ClN5O6S/c1-28(9-10-28)19-40-26(27(35)32-22-6-4-5-21(29)16-22)23(17-30)33-11-13-34(14-12-33)41(36,37)31-18-20-7-8-24(38-2)25(15-20)39-3/h4-8,15-17,30-31H,9-14,18-19H2,1-3H3,(H,32,35)/b26-23-,30-17?
  • InChiKey: COVONANKQIFGCD-BPDKCRNSSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Toxoplasma gondii 1,3-beta-glucan synthase component protein Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Neospora caninum hypothetical protein Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693

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
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0148 0.0132
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0148 0.0381
Brugia malayi CXXC zinc finger family protein 0.0031 0.0608 0.1709
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.003 0.0014
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0102
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0008 0.0073 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.0041
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0787 0.0787
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1028 0.1014
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0148 0.0132
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0148 0.0132
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0148 0.0132
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0148 0.0132
Schistosoma mansoni hypothetical protein 0.0039 0.0787 0.0787
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0148 0.0381
Schistosoma mansoni cytochrome P450 0.0008 0.0073 0.0073
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0016 0.0016
Brugia malayi Cytochrome P450 family protein 0.0008 0.0073 0.0165
Schistosoma mansoni zinc finger protein 0.0005 0.0016 0.0016
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.003 0.003
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0148 0.0381
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0148 0.0148
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0016 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1028 0.1028
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0148 0.0148
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0148 0.2229
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0608 0.1709
Brugia malayi hypothetical protein 0.0006 0.003 0.0041
Schistosoma mansoni cpg binding protein 0.0031 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0008 0.0073 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0148 0.0381
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0148 0.0381
Onchocerca volvulus 0.0011 0.0148 0.2229
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0148 0.0381
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0289 0.079
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0148 0.0132
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0148 0.0381
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0787 0.0772
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0148 0.0381
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0148 0.0148
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0102
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0787 0.0772
Loa Loa (eye worm) hypothetical protein 0.0006 0.0026 0.003
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0294
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0148 0.2229
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0863 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.003 0.0014
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0074 0.0059
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0863 0.5
Schistosoma mansoni hypothetical protein 0.0008 0.0073 0.0073
Echinococcus multilocularis cpg binding protein 0.0033 0.0648 0.0633
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0148 0.0148
Brugia malayi nuclear hormone receptor 0.0011 0.0148 0.0381
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0148 0.0132
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0016 0.0016
Echinococcus granulosus cytochrome P450 2K1 0.0008 0.0073 0.0057
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0008 0.0073 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0148 0.0132
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0008 0.0073 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0148 0.0148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1028 0.1028
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0289 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0148 0.0381
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0115 0.0286
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0148 0.0132
Brugia malayi PHD-finger family protein 0.0006 0.0026 0.003
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.003 0.0041
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0148 0.0148
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.003 0.0041
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0289 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0148 0.0381
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0863 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0008 0.0073 0.5
Onchocerca volvulus 0.0031 0.0608 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0008 0.0073 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0006 0.0026 0.001
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0074 0.0059
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0951 0.1543
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0148 0.0381
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.5763 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0008 0.0073 0.5
Loa Loa (eye worm) acetyltransferase 0.0156 0.3478 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0008 0.0073 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0148 0.0381
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0148 0.0381
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0016 0.0016
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0008 0.0073 0.5
Schistosoma mansoni hypothetical protein 0.0441 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0441 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0951 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1028 0.1014
Brugia malayi Bromodomain containing protein 0.0006 0.0026 0.003
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0148 0.0148
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.003 0.003
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0289 0.079
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0148 0.0132
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0148 0.0148
Echinococcus granulosus zinc finger protein 0.0006 0.0026 0.001
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0148 0.0132
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0148 0.0132
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0148 0.0148
Schistosoma mansoni cpg binding protein 0.0033 0.0648 0.0648
Echinococcus granulosus cpg binding protein 0.0033 0.0648 0.0633
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0008 0.0073 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0008 0.0073 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.1403 0.1403
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0148 0.0132
Brugia malayi cytochrome P450 0.0008 0.0073 0.0165
Mycobacterium leprae putative cytochrome p450 0.0008 0.0073 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0951 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1028 0.2923
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0008 0.0073 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0115 0.0285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0148 0.0381
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0951 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1028 0.1014
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0148 0.0132
Brugia malayi Cytochrome P450 family protein 0.0008 0.0073 0.0165
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0148 0.0381
Leishmania major cytochrome p450-like protein 0.0017 0.0289 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.0289 0.079
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1028 0.1014
Echinococcus multilocularis 0.0008 0.0073 0.0057
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0008 0.0073 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0148 0.0381
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0008 0.0073 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0148 0.0381
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0148 0.0148
Brugia malayi nuclear receptor NHR-88 0.0011 0.0148 0.0381
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.003 0.0041
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0148 0.2229
Brugia malayi hypothetical protein 0.0006 0.003 0.0041
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Loa Loa (eye worm) hypothetical protein 0.0006 0.0026 0.003
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0016 0.0016
Brugia malayi nuclear receptor RXR 0.0006 0.003 0.0041
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0951 0.1543
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0289 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0008 0.0073 0.0165
Schistosoma mansoni bromodomain containing protein 0.0006 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.0041
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0148 0.0381
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0059
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0148 0.0132
Loa Loa (eye worm) hypothetical protein 0.0011 0.0148 0.0381
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0148 0.0381
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0156 0.3478 0.3467
Schistosoma mansoni nuclear receptor 0.0005 0.0016 0.0016
Brugia malayi hypothetical protein 0.0039 0.0787 0.2227
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0008 0.0073 0.5
Brugia malayi steroid hormone receptor 0.0011 0.0148 0.0381
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0148 0.0381
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0017 0.0289 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0148 0.0381
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0289 0.079
Schistosoma mansoni nuclear receptor 0.0005 0.0016 0.0016
Echinococcus multilocularis zinc finger protein 0.0006 0.0026 0.001
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0148 0.0381
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0148 0.0132
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0148 0.0132
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0008 0.0073 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0148 0.0381
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0006 0.0026 0.001
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0059
Brugia malayi Cytochrome P450 family protein 0.0017 0.0289 0.079
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1028 0.2923
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0148 0.0148
Loa Loa (eye worm) cytochrome P450 0.0008 0.0073 0.0165
Schistosoma mansoni bromodomain containing protein 0.0006 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.0041
Brugia malayi ecdysteroid receptor 0.0011 0.0148 0.0381
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.133 0.2209
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.0041
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0148 0.0381
Echinococcus granulosus histone acetyltransferase KAT2B 0.0152 0.3377 0.3367
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0008 0.0073 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0156 0.3478 1
Mycobacterium leprae Conserved hypothetical protein 0.0008 0.0073 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0008 0.0073 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0008 0.0073 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0148 0.0132
Schistosoma mansoni zinc finger protein 0.0006 0.0026 0.0026
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0156 0.3478 0.3478
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0148 0.0148
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0951 0.0936
Schistosoma mansoni cpg binding protein 0.0033 0.0648 0.0648
Schistosoma mansoni coup transcription factor 0.0011 0.0148 0.0148
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0008 0.0073 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.18 ug ml-1 Inhibition of glucan synthase in Candida albicans BWP17 membrane ChEMBL. 22687744
MIC100 (functional) = 0.26 ug ml-1 Antifungal activity against Candida albicans C693 by broth dilution method ChEMBL. 22687744

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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