TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 tuberculosis	Probable 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 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

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 %

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL1091204

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1135247