Detailed information for compound 180723

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 716.471 | Formula: C32H29IO11
  • H donors: 5 H acceptors: 8 LogP: 3.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](OC1OC(c3ccccc3)C(C(C1I)O)O)C[C@](C2)(O)C(=O)C
  • InChi: 1S/C32H29IO11/c1-13(34)32(41)11-16-20(18(12-32)43-31-23(33)28(39)29(40)30(44-31)14-7-4-3-5-8-14)27(38)22-21(25(16)36)24(35)15-9-6-10-17(42-2)19(15)26(22)37/h3-10,18,23,28-31,36,38-41H,11-12H2,1-2H3/t18-,23?,28?,29?,30?,31?,32-/m0/s1
  • InChiKey: HUINHMKXHYYUEW-BHPBJQCSSA-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
Loa Loa (eye worm) hypothetical protein 0.0076 0.0933 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0043 0.0301 0.2471
Mycobacterium tuberculosis Polyketide synthase Pks13 0.007 0.0812 0.0812
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.049 0.049
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0064 0.0712 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0053 0.049 0.6027
Onchocerca volvulus Fatty acid synthase homolog 0.008 0.1013 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0064 0.0712 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0046 0.0362 0.0362
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0055 0.053 0.053
Entamoeba histolytica fatty acid elongase, putative 0.007 0.0826 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0055 0.053 0.053
Mycobacterium ulcerans polyketide synthase Pks13 0.007 0.0812 0.0812
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.049 0.049
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.049 0.049
Mycobacterium ulcerans polyketide synthase Pks9 0.0042 0.0268 0.0268
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0052 0.047 0.047
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0053 0.049 0.6027
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0036 0.0167 0.0167
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0033 0.0101 0.0101
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.054 1 1
Mycobacterium ulcerans polyketide synthase 0.0055 0.053 0.053
Entamoeba histolytica fatty acid elongase, putative 0.007 0.0826 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0042 0.0268 0.0268
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0055 0.053 0.6526
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.003 0.0042 0.0516
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.054 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0053 0.049 0.4203
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.007 0.0812 0.0812
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0064 0.0712 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.049 0.049
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0064 0.0712 0.5
Loa Loa (eye worm) fatty acid synthase 0.0033 0.01 0.0394
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0064 0.0712 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0064 0.0712 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0031 0.0061 0.0061
Mycobacterium ulcerans polyketide synthase 0.0053 0.049 0.049
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0042 0.0268 0.3305
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0055 0.053 0.6526
Mycobacterium ulcerans fatty acid synthase Fas 0.003 0.0042 0.0042
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0036 0.0167 0.0167
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.054 1 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0036 0.0167 0.2061
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0046 0.0362 0.0362
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0055 0.053 0.053
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0041 0.026 0.1716
Mycobacterium leprae Polyketide synthase Pks13 0.007 0.0812 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0064 0.0712 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0046 0.0362 0.4457
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.049 0.049
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0036 0.0167 0.2061
Entamoeba histolytica fatty acid elongase, putative 0.007 0.0826 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0064 0.0712 0.0712
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.054 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0053 0.049 0.049
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0083 0.1074 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.054 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0039 0.0208 0.0208
Toxoplasma gondii type I fatty acid synthase, putative 0.0055 0.053 0.6664
Loa Loa (eye worm) hypothetical protein 0.0038 0.0203 0.1576
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.003 0.0042 0.0042
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0055 0.053 0.053
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0064 0.0712 0.7449
Mycobacterium leprae Probable polyketide synthase Pks1 0.0055 0.053 0.6526
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0055 0.053 0.053
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0053 0.049 0.049
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0052 0.047 0.047
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.054 1 1
Entamoeba histolytica fatty acid elongase, putative 0.007 0.0826 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0064 0.0712 0.641
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.054 1 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0064 0.0712 0.0712
Entamoeba histolytica fatty acid elongase, putative 0.007 0.0826 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0047 0.0371 0.0371
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0064 0.0712 1
Mycobacterium ulcerans polyketide synthase MbtC 0.0028 0.0001 0.0001
Onchocerca volvulus 0.0078 0.0973 0.9572
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0031 0.0066 0.0066

Activities

Activity type Activity value Assay description Source Reference
Ka1 (binding) = 400 Binding constant of the compound was measured against inhibition of DNA relaxation by topoisomerase I at 20 microM concentration ChEMBL. 7932544
Ratio (functional) = 3.5 Ratio of DNA relaxation times by topoisomerase in presence of 2 uM of compound (t1/e(+drug) / t 1/e(-drug)) ChEMBL. 7932544
Ratio (functional) 0 Ratio of DNA relaxation times by topoisomerase in presence of 20 uM of compound (t1/e(+drug) / t 1/e(-drug)); Complete inhibition ChEMBL. 7932544
Ratio (functional) = 3.5 Ratio of DNA relaxation times by topoisomerase in presence of 2 uM of compound (t1/e(+drug) / t 1/e(-drug)) ChEMBL. 7932544

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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