Detailed information for compound 1659784

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.918 | Formula: C21H19ClN4O4S
  • H donors: 2 H acceptors: 3 LogP: 3.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1SCC(=O)N1NC(=O)c1[nH]nc(c1)c1ccc(cc1)Cl
  • InChi: 1S/C21H19ClN4O4S/c1-29-17-8-5-13(9-18(17)30-2)21-26(19(27)11-31-21)25-20(28)16-10-15(23-24-16)12-3-6-14(22)7-4-12/h3-10,21H,11H2,1-2H3,(H,23,24)(H,25,28)
  • InChiKey: JHZWCPYNCIZZIX-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
Mycobacterium leprae Probable polyketide synthase Pks1 0.0129 0.133 0.6337
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0231 0.2662 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0081 0.0689 0.3299
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0092 1
Entamoeba histolytica hypothetical protein 0.0035 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.2318 1
Mycobacterium tuberculosis Hypothetical protein 0.0037 0.0114 0.0455
Loa Loa (eye worm) hypothetical protein 0.0101 0.0958 0.4097
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0958 0.3564
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0098 0.0919 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0122 0.1231 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0098 0.0919 0.4452
Mycobacterium ulcerans polyketide synthase 0.0122 0.1231 0.6023
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0031 0.0034 0.0085
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0129 0.133 0.6541
Brugia malayi Methyltransferase-like protein 4 0.0037 0.0114 0.0377
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.2293 0.9894
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0122 0.1231 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0182 0.2022 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0129 0.133 0.6337
Echinococcus multilocularis GPCR, family 2 0.0032 0.0052 0.0038
Mycobacterium ulcerans Type I modular polyketide synthase 0.0122 0.1231 0.6023
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0037 0.0124 0.0505
Echinococcus granulosus GPCR family 2 0.0032 0.0052 0.5606
Mycobacterium tuberculosis Probable thioesterase TesA 0.0102 0.0964 0.4711
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0052 0.0142
Loa Loa (eye worm) hypothetical protein 0.0068 0.0528 0.2231
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0031 0.0034 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0052 0.072
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0129 0.133 0.6522
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0081 0.0689 0.3299
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.01 0.094 0.4587
Mycobacterium ulcerans polyketide synthase MbtD 0.0037 0.0124 0.0454
Loa Loa (eye worm) hypothetical protein 0.0069 0.0538 0.2276
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0092 0.1493
Mycobacterium ulcerans thioesterase 0.0102 0.0964 0.4682
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0122 0.1231 0.6044
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0031 0.0034 0.5
Onchocerca volvulus 0.0212 0.2415 0.907
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0118 0.1182 0.5799
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0129 0.133 0.6522
Mycobacterium ulcerans Type I modular polyketide synthase 0.0122 0.1231 0.6023
Brugia malayi AMP-binding enzyme family protein 0.0114 0.1126 0.4198
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0182 0.2022 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0031 0.0034 0.0074
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0122 0.1231 0.4595
Schistosoma mansoni methyltransferase-related 0.0037 0.0114 0.1905
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0122 0.1231 0.6023
Brugia malayi MH2 domain containing protein 0.0116 0.1159 0.4323
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0081 0.0689 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0042 0.0182 0.0795
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0052 0.0038
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0052 0.0164
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0088 0.0781 0.3791
Loa Loa (eye worm) acyl carrier protein 0.0056 0.0367 0.1534
Brugia malayi AMP-binding enzyme family protein 0.0037 0.0124 0.0415
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0049 0.0279 0.128
Mycobacterium leprae Polyketide synthase Pks13 0.0182 0.2022 1
Onchocerca volvulus 0.0231 0.2661 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0129 0.133 0.6541
Brugia malayi hypothetical protein 0.0035 0.0092 0.0296
Onchocerca volvulus 0.0114 0.1126 0.4201
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0031 0.0034 0.5
Mycobacterium ulcerans polyketide synthase 0.0129 0.133 0.6522
Toxoplasma gondii type I fatty acid synthase, putative 0.0129 0.133 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0031 0.0034 0.0373
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0182 0.2022 1
Mycobacterium ulcerans thioesterase TesA 0.0102 0.0964 0.4682
Onchocerca volvulus Fatty acid synthase homolog 0.022 0.2514 0.9445
Loa Loa (eye worm) fatty acid synthase 0.012 0.121 0.519
Entamoeba histolytica hypothetical protein 0.0035 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0052 0.0164
Schistosoma mansoni hypothetical protein 0.0035 0.0092 0.1493
Leishmania major hypothetical protein, conserved 0.0037 0.0114 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0062 0.044 0.3238
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0102 0.0964 0.4398
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0038 0.0135 0.0558
Entamoeba histolytica hypothetical protein 0.0035 0.0092 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0052 0.072
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0052 0.5606
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0114 0.1126 0.4826
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0538 0.198
Mycobacterium ulcerans Type I modular polyketide synthase 0.0122 0.1231 0.6023
Schistosoma mansoni hypothetical protein 0.0069 0.0538 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0079 0.0669 0.4979
Mycobacterium ulcerans fatty acid synthase Fas 0.0038 0.0135 0.0508
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0052 0.0038
Brugia malayi Pre-SET motif family protein 0.0203 0.2293 0.8607
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0031 0.0034 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0122 0.1231 0.6044
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0031 0.0034 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0958 0.3564
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0031 0.0034 0.002
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0069 0.0541 0.2593
Entamoeba histolytica hypothetical protein 0.0035 0.0092 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0031 0.0034 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0122 0.1231 0.6044
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1159 0.4969
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0052 0.5606
Giardia lamblia Methyltransferase like 2 0.0037 0.0114 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0129 0.133 0.6541
Schistosoma mansoni hypothetical protein 0.0032 0.0052 0.072
Trichomonas vaginalis set domain proteins, putative 0.0231 0.2661 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0031 0.0034 0.0149
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0092 0.0078
Schistosoma mansoni hypothetical protein 0.0032 0.0052 0.072
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0129 0.133 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0098 0.0919 0.4452
Toxoplasma gondii type I fatty acid synthase, putative 0.0087 0.077 0.5746
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1159 0.4969
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0031 0.0034 0.3639
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0114 0.1126 0.5519
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0958 0.4097
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0014 0.152
Mycobacterium tuberculosis Conserved protein 0.0037 0.0114 0.0455
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0052 0.0142
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0031 0.0034 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0118 0.1182 0.5799

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.2 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 ChEMBL. 22695129
MIC (functional) = 1.2 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by BACTEC method ChEMBL. 22695129
MIC (functional) = 50 ug ml-1 Antifungal activity against Cryptococcus neoformans KCCM 50564 after 1 day ChEMBL. 22695129

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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