Detailed information for compound 404542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2006.43 | Formula: C95H132N18O22S4++
  • H donors: 16 H acceptors: 16 LogP: 2.25 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C.NCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@H](CC)C)N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CO)C(=O)N)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)C)CCC1)CC(=O)N
  • InChi: 1S/C55H84N16O16S4.C40H48N2O6/c1-4-27(2)43(58)54(86)69-38-26-91-89-24-36-46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(44(59)76)23-88-90-25-37(68-51(38)83)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36;1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h12-15,27-28,31-40,43,72-73H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86);9-14,21-24,31-32H,15-20H2,1-8H3/q;+2/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-;31-,32+/m00/s1
  • InChiKey: SUTVBHLZCMJLLO-FFQSPYCMSA-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
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0062 0.0312 0.2191
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0081 0.0588 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0085 0.0637 0.0637
Mycobacterium ulcerans polyketide synthase 0.0085 0.0637 0.0637
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0108 0.0977 0.0932
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.009 0.0714 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.005 0.0134 0.0085
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.0637 0.059
Mycobacterium ulcerans fatty acid synthase Fas 0.0044 0.005 0.005
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0081 0.0588 0.0541
Mycobacterium ulcerans polyketide synthase Pks13 0.0108 0.0977 0.0977
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.005 0.0134 0.0916
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0045 0.0073 0.0023
Loa Loa (eye worm) hypothetical protein 0.0057 0.0243 0.0912
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0071 0.0435 0.4155
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0736 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.008 0.0564 0.0517
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0736 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0063 0.0322 0.0322
Mycobacterium ulcerans thioesterase TesA 0.0046 0.0075 0.0075
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0085 0.0637 0.0637
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.008 0.0564 0.0517
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.009 0.0714 0.0714
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.005 0.0134 0.0916
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0085 0.0637 0.6337
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.013 0.1291 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0051 0.0155 0.0106
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0071 0.0435 0.0435
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0108 0.0977 0.0932
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0071 0.0445 0.0398
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.009 0.0714 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0096 0.0795 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0046 0.0075 0.0277
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.009 0.0714 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0085 0.0637 0.6337
Entamoeba histolytica fatty acid elongase, putative 0.0096 0.0795 0.5
Mycobacterium ulcerans polyketide synthase 0.0081 0.0588 0.0588
Onchocerca volvulus Fatty acid synthase homolog 0.0125 0.1219 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0085 0.0637 0.059
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0081 0.0588 0.3814
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0049 0.012 0.0071
Mycobacterium ulcerans Type I modular polyketide synthase 0.0081 0.0588 0.0588
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.009 0.0714 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0736 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.009 0.0714 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0096 0.0795 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.1122 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0063 0.0322 0.0322
Mycobacterium ulcerans Type I modular polyketide synthase 0.0081 0.0588 0.0588
Loa Loa (eye worm) fatty acid synthase 0.0054 0.0196 0.0425
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0058 0.0249 0.0201
Mycobacterium ulcerans thioesterase 0.0046 0.0075 0.0075
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0063 0.0322 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0081 0.0588 0.0588
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.009 0.0714 0.0714
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0736 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0096 0.0795 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.009 0.0714 0.4917
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0071 0.0435 0.0435
Onchocerca volvulus 0.0122 0.117 0.9542
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.009 0.0714 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.009 0.0714 0.5778
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.005 0.0134 0.0085
Mycobacterium leprae Probable polyketide synthase Pks1 0.0085 0.0637 0.6337
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0736 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0096 0.0795 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0081 0.0588 0.0588
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0081 0.0588 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0081 0.0588 0.0541
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0085 0.0637 0.059
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0081 0.0588 0.0541
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.009 0.0714 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0046 0.0075 0.0026
Mycobacterium leprae Polyketide synthase Pks13 0.0108 0.0977 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0736 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0065 0.0362 0.3155
Toxoplasma gondii type I fatty acid synthase, putative 0.0085 0.0637 0.8509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0736 1 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.009 0.0714 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000068 M inhibition of the association of [125I]-alpha-bungarotoxin [125I]-alpha-BTX] to nicotinic acetylcholine receptors from mouse muscle derived BC3H-1 cells at alpha/gamma binding site. ChEMBL. 11123987
NA (binding) 0 inhibition of the association of [125I]-alpha-bungarotoxin [125I]-alpha-BTX] to nicotinic acetylcholine receptors from mouse muscle derived BC3H-1 cells at alpha/delta binding site; Not applicable ChEMBL. 11123987

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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