Detailed information for compound 1436975

Basic information

Technical information
  • TDR Targets ID: 1436975
  • Name: S-(1-methylimidazol-2-yl) phenothiazine-10-ca rbothioate
  • MW: 339.435 | Formula: C17H13N3OS2
  • H donors: 0 H acceptors: 2 LogP: 3.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2Sc2c1cccc2)Sc1nccn1C
  • InChi: 1S/C17H13N3OS2/c1-19-11-10-18-16(19)23-17(21)20-12-6-2-4-8-14(12)22-15-9-5-3-7-13(15)20/h2-11H,1H3
  • InChiKey: PWJBCPVCTBYOBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 10-phenothiazinecarbothioic acid S-[(1-methyl-2-imidazolyl)] ester
  • phenothiazine-10-carbothioic acid S-(1-methylimidazol-2-yl) ester
  • ZINC00080760
  • MLS000112291
  • EU-0079107
  • STK024579
  • BAS 03450517
  • Phenothiazine-10-carbothioic acid S-(1-methyl-1H-imidazol-2-yl) ester
  • SMR000108205
  • Oprea1_629669

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0961 0.5007 0.6376
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0248 0.099 0.1099
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0961 0.5007 0.6376
Loa Loa (eye worm) fatty acid synthase 0.0976 0.5093 0.5788
Mycobacterium ulcerans polyketide synthase Pks13 0.145 0.7765 1
Mycobacterium ulcerans thioesterase 0.0824 0.4237 0.5365
Toxoplasma gondii type I fatty acid synthase, putative 0.1022 0.5353 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0767 0.3917 0.4945
Onchocerca volvulus 0.0924 0.48 0.4897
Treponema pallidum acyl carrier protein 0.01 0.0153 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0961 0.5007 0.6376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0642 0.3208 0.5874
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.05 0.2408 0.4337
Brugia malayi AMP-binding enzyme family protein 0.0304 0.1305 0.1169
Trichomonas vaginalis conserved hypothetical protein 0.0298 0.127 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0248 0.099 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0248 0.099 0.749
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1022 0.5353 0.6831
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1022 0.5353 0.6831
Mycobacterium ulcerans Type I modular polyketide synthase 0.0961 0.5007 0.6376
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0248 0.099 0.0849
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0767 0.3917 0.4945
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.01 0.0153 0.0174
Schistosoma mansoni methyltransferase-related 0.0298 0.127 1
Onchocerca volvulus 0.0286 0.1203 0.1106
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0248 0.099 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1022 0.5353 0.6831
Loa Loa (eye worm) hypothetical protein 0.1633 0.8798 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0824 0.4237 0.5365
Mycobacterium ulcerans polyketide synthase MbtD 0.0304 0.1305 0.1513
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0152 0.0445 0.0384
Entamoeba histolytica acyl-CoA synthetase, putative 0.01 0.0153 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1156 0.1318
Mycobacterium ulcerans fatty acid synthase Fas 0.0311 0.1342 0.1561
Schistosoma mansoni acyl carrier protein 0.01 0.0153 0.0402
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0961 0.5007 0.6376
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0248 0.099 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.145 0.7765 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0961 0.5007 0.6376
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1022 0.5353 0.6831
Mycobacterium ulcerans polyketide synthase 0.0961 0.5007 0.6376
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0312 0.1347 0.1568
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0961 0.5007 0.6376
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0248 0.099 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.145 0.7765 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0626 0.3118 0.3894
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0248 0.099 0.1125
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0242 0.0953 0.105
Loa Loa (eye worm) hypothetical protein 0.0526 0.2554 0.2903
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.04 0.1845 0.2223
Mycobacterium ulcerans polyketide synthase 0.1022 0.5353 0.6831
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0311 0.1342 0.1561
Onchocerca volvulus 0.1721 0.9297 0.9635
Mycobacterium leprae Probable polyketide synthase Pks1 0.1022 0.5353 0.6831
Plasmodium vivax hypothetical protein, conserved 0.0142 0.0389 0.2822
Mycobacterium ulcerans polyketide synthase Pks9 0.0626 0.3118 0.3894
Loa Loa (eye worm) hypothetical protein 0.0152 0.0445 0.0506
Brugia malayi Methyltransferase-like protein 4 0.0298 0.127 0.1134
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0152 0.0445 0.0384
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0152 0.0445 0.0384
Brugia malayi AMP-binding enzyme family protein 0.0924 0.48 0.4719
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0248 0.099 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1022 0.5353 0.6831
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0248 0.099 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0961 0.5007 0.6376
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.024 0.1039
Schistosoma mansoni hypothetical protein 0.01 0.0153 0.0402
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0959 0.4996 0.6362
Mycobacterium tuberculosis Probable thioesterase TesA 0.0824 0.4237 0.5365
Brugia malayi jmjC domain containing protein 0.0115 0.024 0.0088
Giardia lamblia Methyltransferase like 2 0.0298 0.127 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0248 0.099 0.7591
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0152 0.0445 0.0384
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0924 0.48 0.6106
Loa Loa (eye worm) acyl carrier protein 0.01 0.0153 0.0174
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0626 0.3118 0.3894
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.078 0.399 0.5041
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0248 0.099 1
Loa Loa (eye worm) acyl carrier protein 0.0455 0.2154 0.2449
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0961 0.5007 0.4929
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0311 0.1342 0.1561
Mycobacterium ulcerans thioesterase TesA 0.0824 0.4237 0.5365
Onchocerca volvulus Fatty acid synthase homolog 0.1783 0.9643 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0248 0.099 0.1609
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.024 0.1039
Toxoplasma gondii type I fatty acid synthase 0.0152 0.0445 0.0562
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0142 0.0389 0.2822
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0767 0.3917 0.4945
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0961 0.5007 0.6376
Mycobacterium tuberculosis Conserved protein 0.0298 0.127 0.1467
Loa Loa (eye worm) hypothetical protein 0.0152 0.0445 0.0506
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0248 0.099 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0248 0.099 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.071 0.3596 0.4523
Brugia malayi Pre-SET motif family protein 0.0251 0.1007 0.0867
Mycobacterium tuberculosis Hypothetical protein 0.0298 0.127 0.1467
Mycobacterium ulcerans polyketide synthase MbtC 0.0248 0.099 0.1099
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1022 0.5353 0.6831
Toxoplasma gondii type I fatty acid synthase, putative 0.0704 0.356 0.6551
Mycobacterium leprae Polyketide synthase Pks13 0.145 0.7765 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0924 0.48 0.5456
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0248 0.099 0.1099
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0562 0.276 0.3425
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0152 0.0445 0.0384
Entamoeba histolytica acyl-CoA synthetase, putative 0.01 0.0153 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1022 0.5353 0.6831
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0959 0.4996 0.6362
Leishmania major hypothetical protein, conserved 0.0298 0.127 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0304 0.1305 0.1513
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1007 0.1145

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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