Detailed information for compound 1753232

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.63 | Formula: C25H27N3O4S2
  • H donors: 0 H acceptors: 3 LogP: 4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1csc(n1)c1cccs1
  • InChi: 1S/C25H27N3O4S2/c1-31-25(30)20-5-2-3-9-27(20)14-17-7-8-21-18(13-17)15-28(10-11-32-21)24(29)19-16-34-23(26-19)22-6-4-12-33-22/h4,6-8,12-13,16,20H,2-3,5,9-11,14-15H2,1H3
  • InChiKey: NUMMHHGAEZROGR-UHFFFAOYSA-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
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.1556 0.1159
Loa Loa (eye worm) hypothetical protein 0.0014 0.0405 0.0225
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1372 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.1509 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1372 0.5463
Mycobacterium ulcerans polyketide synthase 0.0027 0.1509 0.481
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0034 0.2071 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1372 0.4065
Onchocerca volvulus Huntingtin homolog 0.0126 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0449 0.027
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0034 0.2071 0.5
Loa Loa (eye worm) intermediate filament protein 0.0028 0.1556 0.1397
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.1509 0.6033
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.1228 0.4861
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1372 0.4065
Echinococcus multilocularis musashi 0.0028 0.1556 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0048 0.3342 0.3029
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.1305 0.5182
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.1006 0.2064
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.1228 0.1063
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.1509 1
Echinococcus granulosus lamin 0.0028 0.1556 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.1006 0.3934
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0942 0.172
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.1509 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0942 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0423 0.1505
Echinococcus multilocularis lamin dm0 0.0028 0.1556 1
Onchocerca volvulus 0.0044 0.3002 0.2022
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.1509 0.481
Loa Loa (eye worm) hypothetical protein 0.0126 1 1
Mycobacterium leprae Polyketide synthase Pks13 0.0038 0.2461 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.245 0.2309
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.1509 0.481
Schistosoma mansoni lamin 0.0028 0.1556 0.5
Treponema pallidum hypothetical protein 0.001 0 0.5
Mycobacterium ulcerans thioesterase 0.0021 0.1006 0.2064
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0753 0.288
Onchocerca volvulus Fatty acid synthase homolog 0.0046 0.3138 0.2178
Onchocerca volvulus Huntingtin homolog 0.0126 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0942 0.172
Mycobacterium ulcerans thioesterase TesA 0.0021 0.1006 0.2064
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1372 0.4065
Loa Loa (eye worm) hypothetical protein 0.0027 0.1512 0.1353
Loa Loa (eye worm) fatty acid synthase 0.0025 0.1343 0.1181
Echinococcus granulosus lamin dm0 0.0028 0.1556 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.1556 0.1397
Loa Loa (eye worm) hypothetical protein 0.0013 0.0279 0.0097
Loa Loa (eye worm) hypothetical protein 0.0028 0.1556 0.1397
Leishmania major ferric reductase, putative 0.0034 0.2071 0.5
Brugia malayi Blistered cuticle protein 3 0.0072 0.5349 0.513
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0038 0.2461 1
Echinococcus multilocularis lamin 0.0028 0.1556 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.1509 0.6033
Onchocerca volvulus 0.0028 0.1556 0.0374
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.1509 0.6033
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1228 0.0815
Loa Loa (eye worm) hypothetical protein 0.0013 0.0322 0.0141
Entamoeba histolytica hypothetical protein 0.001 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.1372 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.1305 0.5182
Mycobacterium ulcerans polyketide synthase Pks13 0.0038 0.2461 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.1509 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.0971 0.3792
Brugia malayi intermediate filament protein 0.0028 0.1556 0.1159
Loa Loa (eye worm) hypothetical protein 0.0013 0.0279 0.0097
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0034 0.2071 0.5
Onchocerca volvulus 0.0028 0.1556 0.0374
Loa Loa (eye worm) hypothetical protein 0.0043 0.2868 0.2735
Schistosoma mansoni intermediate filament proteins 0.0028 0.1556 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.06 0.2574
Onchocerca volvulus Dual oxidase homolog 0.0072 0.5349 0.4698
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.1372 0.0967
Echinococcus granulosus intermediate filament protein 0.0028 0.1556 1
Schistosoma mansoni lamin 0.0028 0.1556 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.1372 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1372 0.5463
Mycobacterium ulcerans polyketide synthase 0.0026 0.1372 0.4065
Loa Loa (eye worm) blistered cuticle protein 3 0.0072 0.5349 0.5262
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0738 0.3708
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0038 0.2461 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.1372 0.5463
Loa Loa (eye worm) hypothetical protein 0.0126 1 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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