Detailed information for compound 401975

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1080.23 | Formula: C50H81N9O17
  • H donors: 16 H acceptors: 17 LogP: -0.22 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(CC(CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@H]([C@@H](c1ccc(c(c1)N)O)O)O)[C@H](CC(=O)N)O)C)C
  • InChi: 1S/C50H81N9O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23,51H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
  • InChiKey: SHBCEJNLBCGEPX-CASJGOPRSA-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
Saccharomyces cerevisiae 1,3-beta-glucan synthase GSC2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical 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 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 N 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 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 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 similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta 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
Schistosoma mansoni dynamin 0.0075 0.1404 0.1291
Echinococcus granulosus dynamin 1 0.0075 0.1404 0.1404
Echinococcus multilocularis GPCR, family 2 0.0015 0.013 0.013
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0143 0.5
Schistosoma mansoni tyrosine kinase 0.0257 0.5283 0.5221
Schistosoma mansoni cpg binding protein 0.0031 0.0469 0.0343
Brugia malayi Dynamin central region family protein 0.007 0.129 0.1243
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0778 0.0778
Leishmania major trypanothione reductase 0.0046 0.0778 0.554
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0293 1
Leishmania major GTP-binding protein, putative 0.007 0.129 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0293 0.0707
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.2271 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.017 1
Schistosoma mansoni tyrosine kinase 0.0255 0.5225 0.5162
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0778 0.554
Echinococcus granulosus dynamin 1 protein 0.007 0.129 0.129
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0293 0.1313
Trichomonas vaginalis mgm1, putative 0.007 0.129 1
Trypanosoma cruzi dynamin-1-like protein 0.007 0.129 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.017 0.0238
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0153 0.3063 0.3063
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.2271 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.013 0.013
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.013 0.013
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0293 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.1137 0.102
Schistosoma mansoni tyrosine kinase 0.0255 0.5225 0.5162
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0143 0.0013
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0293 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.015 0.0035
Loa Loa (eye worm) hypothetical protein 0.0048 0.0831 0.0831
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.017
Trypanosoma brucei trypanothione reductase 0.0046 0.0778 0.554
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0293 0.0376
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.013 0.013
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0293 0.0241
Schistosoma mansoni tyrosine kinase 0.0255 0.5225 0.5162
Plasmodium falciparum glutathione reductase 0.0046 0.0778 0.554
Loa Loa (eye worm) TK/INSR protein kinase 0.0153 0.3063 0.3063
Loa Loa (eye worm) glutathione reductase 0.0046 0.0778 0.0778
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.013 0.0077
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.2024 0.8837
Echinococcus multilocularis cpg binding protein 0.0031 0.0469 0.0469
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0778 0.554
Loa Loa (eye worm) hypothetical protein 0.0023 0.0293 0.0293
Echinococcus multilocularis epidermal growth factor receptor 0.0257 0.5283 0.5283
Plasmodium vivax dynamin-like protein, putative 0.007 0.129 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0293 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0293 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0831 0.0782
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0143 0.5
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0143 0.0143
Echinococcus granulosus insulin receptor 0.0153 0.3063 0.3063
Echinococcus multilocularis dynamin 1 protein 0.007 0.129 0.129
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0831 0.0831
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0778 0.0778
Entamoeba histolytica dynamin-1-like protein, putative 0.007 0.129 1
Schistosoma mansoni tyrosine kinase 0.0257 0.5283 0.5221
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0143 0.009
Onchocerca volvulus 0.0029 0.0433 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0479 1 1
Entamoeba histolytica dynamin-like protein 0.007 0.129 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0433 0.0433
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.5258 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0293 0.0241
Schistosoma mansoni dynamin 0.0075 0.1404 0.1291
Echinococcus multilocularis 0.0148 0.2961 0.2961
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0143 0.0143
Trypanosoma brucei dynamin-1-like protein 0.007 0.129 1
Brugia malayi Latrophilin receptor protein 2 0.0015 0.013 0.0077
Toxoplasma gondii dynamin-related protein DRPB 0.007 0.129 0.2242
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.017 0.0128
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0257 0.5283 0.5283
Schistosoma mansoni tyrosine kinase 0.0153 0.3063 0.2972
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0778 0.0778
Mycobacterium tuberculosis Probable reductase 0.0104 0.2024 0.8837
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0995 0.1665
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0293 1
Plasmodium falciparum dynamin-like protein 0.007 0.129 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.2024 0.8837
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0293 0.0376
Schistosoma mansoni dynamin 0.007 0.129 0.1175
Echinococcus granulosus dynamin 0.007 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.017
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.017 0.1815
Brugia malayi Protein kinase domain containing protein 0.0153 0.3063 0.3026
Plasmodium falciparum dynamin-like protein 0.007 0.129 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0293 0.1313
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0507 0.0456
Loa Loa (eye worm) hypothetical protein 0.0023 0.0293 0.0293
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0778 0.2985
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.017
Toxoplasma gondii dynamin-related protein DRPA 0.007 0.129 0.2242
Echinococcus granulosus cpg binding protein 0.0031 0.0469 0.0469
Trichomonas vaginalis dynamin, putative 0.007 0.129 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.0433 0.0382
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0831 0.0782
Brugia malayi Dynamin 0.0075 0.1404 0.1358
Giardia lamblia Dynamin 0.007 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.1404 0.1404
Schistosoma mansoni hypothetical protein 0.0033 0.0507 0.0381
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.2024 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.2024 0.8837
Plasmodium vivax dynamin protein, putative 0.007 0.129 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.017 0.0238
Brugia malayi glutathione reductase 0.0046 0.0778 0.0729
Schistosoma mansoni cpg binding protein 0.0029 0.0433 0.0307
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.2024 0.8837
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0293 0.0376
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0293 0.0241
Trichomonas vaginalis interferon-induced GTP-binding protein mx, putative 0.007 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0293 0.0293
Plasmodium falciparum thioredoxin reductase 0.0046 0.0778 0.554
Plasmodium vivax glutathione reductase, putative 0.0046 0.0778 0.554
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.2024 0.8749
Echinococcus multilocularis dynamin 1 0.0075 0.1404 0.1404
Echinococcus multilocularis dynamin 0.007 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.0033 0.0507 0.0507
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.017
Trypanosoma brucei dynamin-1-like protein 0.007 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.013 0.013
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.013 0.013
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.015 0.0035
Toxoplasma gondii thioredoxin reductase 0.0046 0.0778 0.1242
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0293 0.1313
Echinococcus multilocularis insulin receptor 0.0153 0.3063 0.3063
Schistosoma mansoni tyrosine kinase 0.0479 1 1
Treponema pallidum NADH oxidase 0.0016 0.0143 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0257 0.5283 0.5283
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.015 0.0035
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0293 0.0707
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.017
Brugia malayi Dynamin 0.0075 0.1404 0.1358
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.2271 1
Schistosoma mansoni cpg binding protein 0.0031 0.0469 0.0343
Loa Loa (eye worm) DRP-1 protein 0.007 0.129 0.129
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.013 0.013
Echinococcus granulosus GPCR family 2 0.0015 0.013 0.013
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0293 1
Schistosoma mansoni tyrosine kinase 0.0153 0.3063 0.2972
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0153 0.3063 0.3063
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0293 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.015 0.0035
Brugia malayi Thioredoxin reductase 0.0046 0.0778 0.0729
Echinococcus granulosus epidermal growth factor receptor 0.0479 1 1
Toxoplasma gondii dynamin gtpase 0.0046 0.0784 0.1253
Echinococcus multilocularis epidermal growth factor receptor 0.0479 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.2271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
IC50 (binding) = 0.04 uM In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay. ChEMBL. No reference
MFC (functional) = 2 ug ml-1 In vitro minimum fungicidal concentration against Candida albicans (MY 1055) using a whole cell broth microdilution assay. ChEMBL. No reference
MFC (functional) = 2 ug ml-1 In vitro minimum fungicidal concentration against Candida albicans (MY 1055) using a whole cell broth microdilution assay. 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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