TDR Targets

Basic information

Technical information

TDR Targets ID: 21457
Name: (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenz enesulfonate
MW: 364.8 | Formula: C17H13ClO5S
H donors: 0 H acceptors: 3 LogP: 3.93 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)S(=O)(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
InChi: 1S/C17H13ClO5S/c1-10-11(2)17(19)22-16-9-13(5-8-15(10)16)23-24(20,21)14-6-3-12(18)4-7-14/h3-9H,1-2H3
InChiKey: JXMFDLWMSGZNOJ-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

(3,4-dimethyl-2-oxo-chromen-7-yl) 4-chlorobenzenesulfonate
4-chlorobenzenesulfonic acid (3,4-dimethyl-2-oxo-1-benzopyran-7-yl) ester
4-chlorobenzenesulfonic acid (2-keto-3,4-dimethyl-chromen-7-yl) ester
4-chlorobenzenesulfonic acid (3,4-dimethyl-2-oxo-7-chromenyl) ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Monoamine oxidase A	Starlite/ChEMBL	No references
Rattus norvegicus	Monoamine oxidase B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	amine oxidase	Monoamine oxidase B	520 aa	489 aa	29.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	538 aa	21.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	531 aa	23.2 %
Onchocerca volvulus	Mitochondrial fission process protein 1 homolog	Monoamine oxidase B	520 aa	469 aa	22.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	539 aa	22.3 %
Brugia malayi	amine oxidase, flavin-containing family protein	Monoamine oxidase B	520 aa	479 aa	21.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0156	0.0758	0.1072
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0061	0.0213	0.1216
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0483	0.2621	0.4334
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0227	0.0714
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0113	0.0514	0.1964
Echinococcus granulosus	transcription factor Dp 1	0.0081	0.033	0.2809
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0258	0.134	0.2289
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0571	0.3119	0.3523
Brugia malayi	amine oxidase, flavin-containing family protein	0.0051	0.0156	0.0408
Trichomonas vaginalis	glutaminase, putative	0.0299	0.1572	0.324
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0327	0.1729	0.2953
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0327	0.1729	0.1888
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0156	0.0435
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0156	0.0758	0.1295
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0051	0.0156	0.1267
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0051	0.0156	0.001
Leishmania major	phosphopantetheinyl transferase-like protein	0.0049	0.0146	0.2197
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.014	0.0665	0.3595
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0049	0.0146	0.0025
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0665	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0051	0.0156	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.014	0.0665	0.2619
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0156	0.0435
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0051	0.0156	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1779	1	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.014	0.0665	0.7401
Brugia malayi	Pre-SET motif family protein	0.0438	0.2363	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.0227	0.0496
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0051	0.0156	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0173	0.0855	0.4936
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.1052	0.5856	0.6742
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0051	0.0156	0.0435
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1538	0.8625	0.8605
Mycobacterium ulcerans	glutaminase	0.0299	0.1572	0.1702
Mycobacterium ulcerans	dehydrogenase	0.0051	0.0156	0.0037
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.0227	0.1397
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0156	0.1267
Brugia malayi	SWIRM domain containing protein	0.0051	0.0156	0.0408
Trichomonas vaginalis	conserved hypothetical protein	0.0829	0.4591	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0122	0.0561	0.2166
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0227	0.0496
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0051	0.0156	0.0018
Plasmodium vivax	SET domain protein, putative	0.0063	0.0227	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0125	0.1873
Mycobacterium ulcerans	oxidoreductase	0.0051	0.0156	0.0037
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0122	0.0561	0.0513
Plasmodium falciparum	protoporphyrinogen oxidase	0.0051	0.0156	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0571	0.3119	0.5326
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0438	0.2363	1
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0049	0.0146	0.0025
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0173	0.0855	0.3444
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0483	0.2621	0.4475
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0829	0.4591	0.7784
Leishmania major	UDP-galactopyranose mutase	0.0051	0.0156	0.235
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.014	0.0665	0.3363
Toxoplasma gondii	histone lysine-specific demethylase	0.0051	0.0156	0.1267
Treponema pallidum	fructose-bisphosphate aldolase	0.032	0.1689	0.1566
Chlamydia trachomatis	transglycolase/transpeptidase	0.081	0.4481	0.4399
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0129	0.0603	0.6557
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.014	0.0665	1
Loa Loa (eye worm)	glutaminase	0.0299	0.1572	0.6559
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0156	0.0587
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0829	0.4591	0.5254
Brugia malayi	glutaminase DH11.1	0.0299	0.1572	0.6559
Trypanosoma brucei	unspecified product	0.0038	0.0083	0.1255
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	0.3952	0.4502
Brugia malayi	hypothetical protein	0.0051	0.0156	0.0408
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0083	0.1255
Schistosoma mansoni	lipoxygenase	0.0129	0.0603	0.3159
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.1052	0.5856	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0122	0.0561	0.5973
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0665	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0122	0.0561	0.0513
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.014	0.0665	0.7401
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0667	0.3664	0.6258
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0122	0.0561	0.2858
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0051	0.0156	0.0267
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0173	0.0855	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0051	0.0156	0.0037
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0156	0.1267
Mycobacterium tuberculosis	Possible oxidoreductase	0.0051	0.0156	0.0267
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0227	0.0496
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0122	0.0561	0.5973
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1689	1
Echinococcus multilocularis	transcription factor Dp 1	0.0081	0.033	0.2809
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1689	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0129	0.0603	0.6557
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0227	0.0496
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	0.3952	0.4502
Loa Loa (eye worm)	glutaminase 2	0.0299	0.1572	0.6559
Trypanosoma brucei	hypothetical protein, conserved	0.0049	0.0146	0.2197
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0855	0.3444
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0125	0.1873
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0156	0.0587
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0156	0.0758	0.0745
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.1052	0.5856	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0122	0.0561	0.8432
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0051	0.0156	0.1267
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0122	0.0561	0.0958
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Mycobacterium ulcerans	monoamine oxidase	0.0051	0.0156	0.0037
Schistosoma mansoni	lipoxygenase	0.009	0.0382	0.1597
Onchocerca volvulus		0.0499	0.2708	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0829	0.4591	0.4511
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0571	0.3119	0.5207
Echinococcus granulosus	L aminoadipate semialdehyde	0.0173	0.0855	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1538	0.8625	1
Schistosoma mansoni	glutaminase	0.0299	0.1572	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0062	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Onchocerca volvulus		0.0173	0.0855	0.2738
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0156	0.0408
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0051	0.0156	0.0435
Onchocerca volvulus		0.0063	0.0227	0.0275
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.014	0.0665	0.2619
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0063	0.0227	0.1397
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0665	1
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0327	0.1729	0.2772
Trichomonas vaginalis	set domain proteins, putative	0.0499	0.2708	0.5784
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0049	0.0146	0.0249
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.0227	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873
Giardia lamblia	Fructose-bisphosphate aldolase	0.032	0.1689	1
Echinococcus multilocularis		0.0051	0.0156	0.0435
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1779	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0062	0.0938
Echinococcus granulosus	histone lysine methyltransferase setb	0.0063	0.0227	0.1397
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1689	0.3504
Brugia malayi	Pre-SET motif family protein	0.0063	0.0227	0.0714
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1873

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.	ChEMBL.	No reference
IC50 (binding)	= 5 nM	In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.	ChEMBL.	No reference
IC50 (binding)	= 4000 nM	In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.	ChEMBL.	No reference
IC50 (binding)	= 4000 nM	In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.	ChEMBL.	No reference

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: CHEMBL278508
PubChem: 13309307

Bibliographic References

No literature references available for this target.

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Detailed information for compound 21457