Detailed information for compound 1135247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.729 | Formula: C12H10ClNO6S
  • H donors: 2 H acceptors: 5 LogP: 4.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)c1sc2c(c1Cl)cc(c(c2[N+](=O)[O-])O)O)C
  • InChi: 1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3
  • InChiKey: POKYHCUJXGDDRU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens catechol-O-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164
Candida albicans potential catechol-O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164
Candida albicans hypothetical protein Get druggable targets OG5_131164 All targets in OG5_131164
Mycobacterium tuberculosis Probable catechol-O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia Hypothetical protein catechol-O-methyltransferase 271 aa 220 aa 20.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans phosphomevalonate kinase 0.0138 0.1378 0.124
Trypanosoma brucei polo-like protein kinase 0.0097 0.0756 0.2446
Echinococcus multilocularis N acetylgalactosamine kinase 0.0185 0.2108 0.4436
Mycobacterium ulcerans galactokinase 0.0344 0.4554 0.4467
Trichomonas vaginalis galactokinase, putative 0.0185 0.2108 1
Trypanosoma cruzi galactokinase, putative 0.0344 0.4554 1
Echinococcus granulosus Mevalonate galactokinase 0.0138 0.1378 0.2776
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0344 0.4554 0.5037
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0451 0.6212 0.6152
Echinococcus multilocularis galactokinase 0.0344 0.4554 1
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0138 0.1378 0.499
Mycobacterium tuberculosis Probable reductase 0.0089 0.0626 0.0537
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0138 0.1378 0.124
Trypanosoma brucei homoserine kinase 0.0138 0.1378 0.499
Trichomonas vaginalis galactokinase, putative 0.0185 0.2108 1
Trypanosoma cruzi homoserine kinase 0.0138 0.1378 0.2776
Leishmania major galactokinase-like protein 0.0344 0.4554 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Loa Loa (eye worm) O-methyltransferase 0.0072 0.0374 0.111
Schistosoma mansoni o-methyltransferase 0.0072 0.0374 0.1696
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0756 0.1361
Trypanosoma cruzi mevalonate kinase, putative 0.0138 0.1378 0.2776
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.0779 0.1026
Trypanosoma brucei galactokinase-like protein, putative 0.0217 0.2603 1
Leishmania major homoserine kinase, putative 0.0138 0.1378 0.2776
Loa Loa (eye worm) galactokinase 0.0185 0.2108 1
Trypanosoma cruzi homoserine kinase 0.0138 0.1378 0.2776
Leishmania major mevalonate kinase, putative 0.0138 0.1378 0.2776
Trypanosoma cruzi fucose kinase, putative 0.0079 0.048 0.0733
Onchocerca volvulus 0.0072 0.0374 0.3619
Onchocerca volvulus 0.0072 0.0374 0.3619
Trichomonas vaginalis galactokinase, putative 0.0058 0.0157 0.0747
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.0626 0.0537
Trichomonas vaginalis galactokinase, putative 0.0079 0.048 0.2276
Entamoeba histolytica galactokinase, putative 0.0344 0.4554 1
Schistosoma mansoni o-methyltransferase 0.0072 0.0374 0.1696
Mycobacterium ulcerans hypothetical protein 0.0235 0.2872 0.2758
Echinococcus multilocularis Mevalonate galactokinase 0.0138 0.1378 0.2776
Giardia lamblia Kinase, PLK 0.0097 0.0756 0.4902
Brugia malayi O-methyltransferase 0.0072 0.0374 0.111
Trypanosoma cruzi galactokinase-like protein, putative 0.0285 0.3655 0.7957
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.0756 0.1361
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.0626 0.0537
Schistosoma mansoni o-methyltransferase 0.0072 0.0374 0.1696
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0314 0.4093 0.451
Trypanosoma cruzi fucose kinase, putative 0.0079 0.048 0.0733
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.0626 0.0537
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0185 0.2108 1
Trichomonas vaginalis galactokinase, putative 0.0185 0.2108 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0058 0.0157 0.0659
Mycobacterium ulcerans methyltransferase 0.0072 0.0374 0.022
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.0756 0.1361
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0451 0.6212 1
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0314 0.4093 0.5
Schistosoma mansoni galactokinase 0.0185 0.2108 1
Trypanosoma cruzi galactokinase, putative 0.0344 0.4554 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.0756 0.1361
Brugia malayi O-methyltransferase family protein 0.0072 0.0374 0.111
Schistosoma mansoni hypothetical protein 0.0174 0.1944 0.9215
Trichomonas vaginalis mevalonate kinase, putative 0.0058 0.0157 0.0747
Brugia malayi O-methyltransferase family protein 0.0072 0.0374 0.111
Trypanosoma brucei mevalonate kinase, putative 0.0138 0.1378 0.499
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.0626 0.0537
Loa Loa (eye worm) hypothetical protein 0.0072 0.0374 0.111
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.0756 1
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0372 0.4992 0.5
Brugia malayi O-methyltransferase family protein 0.0072 0.0374 0.111
Echinococcus granulosus geminin 0.0174 0.1944 0.4064
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.0626 0.0774
Echinococcus multilocularis geminin 0.0174 0.1944 0.4064
Schistosoma mansoni o-methyltransferase 0.0072 0.0374 0.1696
Leishmania major phosphomevalonate kinase protein, putative 0.0138 0.1378 0.2776
Mycobacterium ulcerans homoserine kinase 0.0138 0.1378 0.124
Brugia malayi galactokinase family protein 0.0185 0.2108 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0185 0.2108 0.4436
Trypanosoma cruzi galactokinase, putative 0.0285 0.3655 0.7957
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0756 0.1361
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.0779 0.0712
Trichomonas vaginalis galactokinase, putative 0.0185 0.2108 1
Treponema pallidum hypothetical protein 0.0451 0.6212 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.1378 0.6258
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.0779 0.0712
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.0756 0.3068
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0314 0.4093 0.5
Brugia malayi mevalonate kinase family protein 0.0138 0.1378 0.6258
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0072 0.0374 0.0358
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0451 0.6212 1
Schistosoma mansoni hypothetical protein 0.0174 0.1944 0.9215
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.0626 0.0537
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.0756 0.3068
Echinococcus granulosus galactokinase 0.0344 0.4554 1
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0157 0.0747
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0058 0.0157 0.0747
Schistosoma mansoni mevalonate kinase 0.0138 0.1378 0.6505
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0756 0.3586
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.0779 0.0712
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0625 0.8885 1
Giardia lamblia Mevalonate kinase 0.0138 0.1378 1
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0756 0.3525
Mycobacterium tuberculosis Probable methyltransferase 0.0072 0.0374 0.0248
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0138 0.1378 0.1398

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.1 nM Inhibition of human recombinant COMT by microplate screening assay ChEMBL. 20231095

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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