TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.55 | Formula: C22H21N3O3S2
H donors: 2 H acceptors: 3 LogP: 3.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1=C(SCc2cccc(c2)N2CCOCC2)SC(NC1=O)c1ccc(cc1)O
InChi: 1S/C22H21N3O3S2/c23-13-19-20(27)24-21(16-4-6-18(26)7-5-16)30-22(19)29-14-15-2-1-3-17(12-15)25-8-10-28-11-9-25/h1-7,12,21,26H,8-11,14H2,(H,24,27)
InChiKey: MKAYQYBWXUEFTI-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	galactokinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	galactokinase-like protein	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma brucei gambiense	galactokinase, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Mycobacterium ulcerans	galactokinase	Get druggable targets OG5_129789	All targets in OG5_129789
Entamoeba histolytica	galactokinase, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma cruzi	galactokinase, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Leishmania donovani	galactokinase-like protein	Get druggable targets OG5_129789	All targets in OG5_129789
Treponema pallidum	galactokinase	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma brucei	galactokinase-like protein, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Echinococcus multilocularis	galactokinase	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma cruzi	galactokinase, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Leishmania braziliensis	galactokinase-like protein	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma cruzi	galactokinase, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Mycobacterium tuberculosis	Probable galactokinase GalK (galactose kinase)	Get druggable targets OG5_129789	All targets in OG5_129789
Leishmania infantum	galactokinase-like protein	Get druggable targets OG5_129789	All targets in OG5_129789
Echinococcus granulosus	galactokinase	Get druggable targets OG5_129789	All targets in OG5_129789
Trypanosoma cruzi	galactokinase-like protein, putative	Get druggable targets OG5_129789	All targets in OG5_129789
Leishmania mexicana	galactokinase-like protein	Get druggable targets OG5_129789	All targets in OG5_129789

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	galactokinase family protein	galactokinase 1	392 aa	405 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0404	0.0402
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.011	0.1152
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.1609	0.5163
Mycobacterium ulcerans	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.002	0.0108	0.113
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0216	0.2788
Trypanosoma cruzi	heat shock protein 85, putative	0.0014	0.0034	0.0111
Leishmania major	mevalonate kinase, putative	0.002	0.0108	0.0239
Trypanosoma cruzi	heat shock protein 90, putative	0.0014	0.0034	0.0111
Schistosoma mansoni	endoplasmin	0.0014	0.0034	0.0033
Brugia malayi	galactokinase family protein	0.003	0.0241	0.0769
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0014	0.0034	0.1529
Echinococcus granulosus	heat shock protein 90	0.0014	0.0034	0.0033
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0101	0.1174	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0404	0.5671
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.011	0.1152
Schistosoma mansoni	thyroid hormone receptor	0.0153	0.1853	0.1851
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0216	0.2788
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0014	0.0034	0.1432
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0087	0.0993	0.8409
Echinococcus multilocularis	heat shock protein 90	0.0014	0.0034	0.0033
Echinococcus multilocularis	Mevalonate galactokinase	0.002	0.0108	0.0106
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0216	1
Toxoplasma gondii	GHMP kinase, putative	0.002	0.0108	0.0646
Mycobacterium leprae	Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase)	0.002	0.0108	0.4052
Echinococcus granulosus	galactokinase	0.0064	0.0686	0.0685
Echinococcus multilocularis	galactokinase	0.0064	0.0686	0.0685
Trichomonas vaginalis	galactokinase, putative	0.003	0.0241	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0124	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0216	0.2788
Trypanosoma cruzi	heat shock protein 85, putative	0.0014	0.0034	0.0111
Leishmania major	galactokinase-like protein	0.0064	0.0686	0.2116
Brugia malayi	heat shock protein 90	0.0014	0.0034	0.0105
Trypanosoma brucei	homoserine kinase	0.002	0.0108	0.0239
Echinococcus granulosus	heat shock protein	0.0014	0.0034	0.0033
Entamoeba histolytica	hypothetical protein	0.0042	0.0404	0.5671
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0014	0.0034	0.1529
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0124	0.1379
Trichomonas vaginalis	galactokinase, putative	0.003	0.0241	1
Entamoeba histolytica	hypothetical protein	0.0042	0.0404	0.5671
Onchocerca volvulus		0.0028	0.0216	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.0394
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0142	0.1704	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.0394
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.1609	0.5163
Treponema pallidum	hypothetical protein	0.002	0.0108	0.1354
Schistosoma mansoni	DNA topoisomerase II	0.0014	0.0034	0.0033
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.011	0.1152
Trypanosoma cruzi	galactokinase, putative	0.0064	0.0686	0.2203
Leishmania major	homoserine kinase, putative	0.002	0.0108	0.0239
Schistosoma mansoni	pyruvate dehydrogenase	0.0236	0.2932	0.2931
Brugia malayi	Endoplasmin precursor	0.0014	0.0034	0.0105
Mycobacterium ulcerans	homoserine kinase	0.002	0.0108	0.113
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0216	0.2788
Wolbachia endosymbiont of Brugia malayi	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	0.002	0.0108	1
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0124	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.025	0.3114	0.3113
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0216	0.0689
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0216	0.2788
Leishmania major	phosphomevalonate kinase protein, putative	0.002	0.0108	0.0239
Schistosoma mansoni	galactokinase	0.003	0.0241	0.0239
Brugia malayi	hypothetical protein	0.0042	0.0404	0.1293
Schistosoma mansoni	heat shock protein	0.0014	0.0034	0.0033
Schistosoma mansoni	heat shock protein	0.0014	0.0034	0.0033
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.0014	0.0034	0.1432
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0014	0.0034	0.0105
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0216	0.2788
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0014	0.0034	0.0033
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.025	0.3114	0.3113
Trypanosoma cruzi	heat shock protein 85, putative	0.0014	0.0034	0.0111
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.025	0.3114	1
Trypanosoma cruzi	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0014	0.0034	0.0111
Brugia malayi	Probable DNA topoisomerase II	0.0014	0.0034	0.0105
Echinococcus multilocularis	heat shock protein	0.0014	0.0034	0.0033
Trichomonas vaginalis	heat shock protein, putative	0.0014	0.0034	0.1432
Echinococcus multilocularis	N acetylgalactosamine kinase	0.003	0.0241	0.0239
Schistosoma mansoni	mevalonate kinase	0.002	0.0108	0.0106
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0216	0.2788
Brugia malayi	kinase, mitochondrial precursor	0.025	0.3114	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0404	0.0402
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0014	0.0034	0.0105
Loa Loa (eye worm)	endoplasmin	0.0014	0.0034	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0216	0.0689
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0216	0.0689
Schistosoma mansoni	pyruvate dehydrogenase	0.0236	0.2932	0.2931
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0087	0.0993	0.3113
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0014	0.0034	0.1432
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0216	0.2788
Mycobacterium tuberculosis	Possible D-alpha-D-heptose-7-phosphate kinase HddA	0.002	0.0108	0.113
Trypanosoma brucei	mevalonate kinase, putative	0.002	0.0108	0.0239
Entamoeba histolytica	galactokinase, putative	0.0064	0.0686	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0014	0.0034	0.1432
Trypanosoma cruzi	Heat shock protein 83, putative	0.0014	0.0034	0.0111
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0014	0.0034	0.1432
Trichomonas vaginalis	endoplasmin, putative	0.0014	0.0034	0.1432
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0014	0.0034	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.0394
Trypanosoma cruzi	mevalonate kinase, putative	0.002	0.0108	0.0347
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0124	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0124	0.1379
Trypanosoma cruzi	homoserine kinase	0.002	0.0108	0.0347
Trypanosoma cruzi	heat shock protein 90, putative	0.0014	0.0034	0.0111
Schistosoma mansoni	microtubule-associated protein tau	0.0777	1	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0142	0.1704	0.1703
Trichomonas vaginalis	receptor histidine kinase, putative	0.0014	0.0034	0.1432
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0216	0.0689
Giardia lamblia	Mevalonate kinase	0.002	0.0108	1
Brugia malayi	MH2 domain containing protein	0.0134	0.1609	0.5163
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0014	0.0034	0.0111
Trypanosoma brucei	galactokinase-like protein, putative	0.0042	0.0406	0.1208
Leishmania major	developmentally regulated phosphoprotein-like protein	0.025	0.3114	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.011	0.1152
Loa Loa (eye worm)	hypothetical protein	0.002	0.0108	0.0342
Mycobacterium tuberculosis	Probable galactokinase GalK (galactose kinase)	0.0064	0.0686	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0153	0.1853	0.1851
Mycobacterium ulcerans	phosphomevalonate kinase	0.002	0.0108	0.113
Loa Loa (eye worm)	TOPoisomerase family member	0.0014	0.0034	0.0105
Treponema pallidum	galactokinase	0.0056	0.0578	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0216	0.2788
Trypanosoma cruzi	galactokinase, putative	0.0064	0.0686	0.2203
Schistosoma mansoni	hypothetical protein	0.0042	0.0404	0.0402
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0014	0.0034	0.1432
Echinococcus granulosus	Mevalonate galactokinase	0.002	0.0108	0.0106
Trypanosoma cruzi	galactokinase, putative	0.0056	0.0578	0.1856
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0216	1
Schistosoma mansoni	endoplasmin	0.0014	0.0034	0.0033
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0216	0.059
Trichomonas vaginalis	heat shock protein, putative	0.0014	0.0034	0.1432
Trichomonas vaginalis	receptor histidine kinase, putative	0.0014	0.0034	0.1432
Trichomonas vaginalis	sensor histidine kinase, putative	0.0014	0.0034	0.1432
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0216	0.2788
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0014	0.0034	0.0111
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0014	0.0034	0.1529
Brugia malayi	mevalonate kinase family protein	0.002	0.0108	0.0342
Echinococcus multilocularis	microtubule associated protein 2	0.0777	1	1
Trypanosoma brucei	developmentally regulated phosphoprotein	0.025	0.3114	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0216	0.2788
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0216	0.059
Loa Loa (eye worm)	hypothetical protein	0.025	0.3114	1
Schistosoma mansoni	hypothetical protein	0.0142	0.1704	0.1703
Loa Loa (eye worm)	galactokinase	0.003	0.0241	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.0394
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0216	0.2788
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0014	0.0034	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0124	0.0394
Trypanosoma cruzi	galactokinase-like protein, putative	0.0056	0.0578	0.1856
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0087	0.0993	0.3189
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0404	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0034	0.0105
Trichomonas vaginalis	galactokinase, putative	0.003	0.0241	1
Trichomonas vaginalis	galactokinase, putative	0.003	0.0241	1
Schistosoma mansoni	pyruvate dehydrogenase	0.025	0.3114	0.3113
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.025	0.3114	0.3113
Schistosoma mansoni	thyroid hormone receptor	0.0153	0.1853	0.1851
Entamoeba histolytica	hypothetical protein	0.0042	0.0404	0.5671
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0216	0.0689
Echinococcus granulosus	N acetylgalactosamine kinase	0.003	0.0241	0.0239
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0216	0.2788
Mycobacterium ulcerans	mevalonate kinase, Erg12	0.002	0.0108	0.113
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0216	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0034	0.0105
Loa Loa (eye worm)	heat shock protein 90	0.0014	0.0034	0.0105
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0014	0.0034	0.0111
Toxoplasma gondii	GHMP kinase, N-terminal domain-containing protein	0.003	0.0241	0.1811
Trypanosoma brucei	phosphomevalonate kinase protein, putative	0.002	0.0108	0.0239
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0087	0.0993	0.3113
Mycobacterium ulcerans	galactokinase	0.0064	0.0686	1
Trypanosoma cruzi	homoserine kinase	0.002	0.0108	0.0347
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0216	0.059

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.4 uM	Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay	ChEMBL.	22125663
Inhibition (binding)		Inhibition of galactosidase in human primary fibroblasts derived from GALT-deficient patients assessed as reduction in accumulation of gal-1P at 50 uM preincubated overnight prior galactose challenge measured after 4 hrs	ChEMBL.	22125663

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: CHEMBL2017801

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 1625652