TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.476 | Formula: C18H17N3O2S2
H donors: 1 H acceptors: 1 LogP: 4.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChi: 1S/C18H17N3O2S2/c1-23-15-10-6-5-9-14(15)12-25-18-20-16(22)19-17(21-18)24-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
InChiKey: IKFRWHXPXCHEFR-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	cathepsin B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	cathepsin B-like cysteine proteinase	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Toxoplasma gondii	cathepsin B	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus granulosus	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	ko:K01363 cathepsin B [EC3.4.22.1], putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma brucei	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania mexicana	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania donovani	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus granulosus	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus multilocularis	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus multilocularis	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Neospora caninum	Cathepsin B-like protease (Precursor), related	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania infantum	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	SmCB2 peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Loa Loa (eye worm)	cathepsin B	Get druggable targets OG5_127800	All targets in OG5_127800
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma brucei gambiense	cysteine peptidase C (CPC), putative,CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania braziliensis	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	dipeptidyl aminopeptidase 1	cathepsin B	339 aa	368 aa	26.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0166	0.5019	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	0.5019	0.4946
Echinococcus granulosus	cathepsin b	0.0166	0.5019	0.4946
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0389	0.0942
Schistosoma mansoni	hypothetical protein	0.0318	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0166	0.5019	0.4946
Schistosoma mansoni	ran	0.0022	0.0316	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0152	0.4571	0.4393
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0389	0.0502
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.2743	0.2637
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.2743	0.5465
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.011	0.3189	0.8837
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0451	0.2979
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0055	0.1388	0.1261
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0316	0.167
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0.0145	0.5
Plasmodium falciparum	thioredoxin reductase	0.0048	0.1173	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0122	0.359	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0316	0.0352
Echinococcus granulosus	muscleblind protein	0.0152	0.4571	0.4491
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0122	0.359	1
Echinococcus granulosus	cathepsin b	0.0166	0.5019	0.4946
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0318	1	1
Loa Loa (eye worm)	cathepsin B	0.0055	0.1388	0.1107
Echinococcus multilocularis	snurportin 1	0.0318	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0574	0.1651
Plasmodium vivax	glutathione reductase, putative	0.0048	0.1173	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0574	0.1651
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0451	0.2464
Schistosoma mansoni	importin beta-1	0.003	0.0574	0.0435
Mycobacterium tuberculosis	Probable dehydrogenase	0.011	0.3189	0.8837
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0316	0.0174
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0055	0.1388	0.4785
Loa Loa (eye worm)	hypothetical protein	0.0166	0.5019	0.4856
Giardia lamblia	Kinase, PLK	0.0096	0.2743	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0389	0.0942
Toxoplasma gondii	thioredoxin reductase	0.0048	0.1173	0.8272
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.011	0.3189	0.8837
Giardia lamblia	Cathepsin B precursor	0.0055	0.1388	0.4785
Loa Loa (eye worm)	hypothetical protein	0.0152	0.4571	0.4393
Schistosoma mansoni	kinase	0.0049	0.1197	0.1068
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0017	0.0145	0.5
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.2743	0.2506
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0451	0.0628
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0316	0.0352
Leishmania major	trypanothione reductase	0.0048	0.1173	0.3958
Trypanosoma brucei	trypanothione reductase	0.0048	0.1173	0.3958
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0022	0.0316	0.1381
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2743	0.5331
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0145	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.4571	0.4491
Brugia malayi	RNA, U transporter 1	0.0085	0.237	0.4722
Loa Loa (eye worm)	hypothetical protein	0.003	0.0574	0.0266
Echinococcus granulosus	importin subunit beta 1	0.003	0.0574	0.0435
Trypanosoma brucei	polo-like protein kinase	0.0096	0.2743	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.1173	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0451	0.0139
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0451	0.2979
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.2743	1
Loa Loa (eye worm)	glutathione reductase	0.0048	0.1173	0.0885
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1156	0.389
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.1173	0.2985
Entamoeba histolytica	hypothetical protein	0.0024	0.0389	0.0301
Brugia malayi	glutathione reductase	0.0048	0.1173	0.2337
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0316	0.0174
Trichomonas vaginalis	ran, putative	0.0022	0.0316	0.0661
Plasmodium falciparum	importin beta, putative	0.003	0.0574	0.4171
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0451	0.2979
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.1173	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.0316	0.0661
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Echinococcus multilocularis	cathepsin b	0.0166	0.5019	0.4946
Giardia lamblia	Cathepsin B precursor	0.0055	0.1388	0.4785
Leishmania major	GTP-binding protein, putative	0.0022	0.0316	0.0661
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.011	0.3189	0.8837
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0017	0.0145	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1156	0.389
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2743	0.5331
Mycobacterium tuberculosis	Probable reductase	0.011	0.3189	0.8837
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0122	0.359	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0017	0.0145	0.5
Brugia malayi	hypothetical protein	0.0017	0.0149	0.0297
Plasmodium vivax	importin-beta 2, putative	0.003	0.0574	0.4171
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0389	0.0942
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0166	0.5019	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0451	0.0628
Brugia malayi	Thioredoxin reductase	0.0048	0.1173	0.2337
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	0.5019	0.4946
Schistosoma mansoni	ran	0.0022	0.0316	0.0174
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.1173	0.1043
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.2743	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.1173	0.211
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0055	0.1388	0.4785
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0451	0.1179
Echinococcus multilocularis	cathepsin b	0.0166	0.5019	0.4946
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.2743	0.2637
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0389	0.0942
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0145	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.1173	0.0885
Brugia malayi	Importin beta-1 subunit	0.003	0.0574	0.1143
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0574	0.345
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0316	0.167
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2743	1
Toxoplasma gondii	cathepsin B	0.0055	0.1388	1
Brugia malayi	hypothetical protein	0.0026	0.0451	0.0899
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0055	0.1388	0.4785
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.2743	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.2743	0.2637
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0145	0.0288
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.0316	0.0661
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0055	0.1388	0.255
Echinococcus multilocularis	muscleblind protein	0.0152	0.4571	0.4491
Giardia lamblia	Cathepsin B precursor	0.0055	0.1388	0.4785
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0574	0.0435
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	0.5019	0.4946
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0316	0.063
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.011	0.3189	0.8837
Treponema pallidum	NADH oxidase	0.0017	0.0145	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.0451	0.1179
Brugia malayi	Muscleblind-like protein	0.0152	0.4571	0.9107
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0122	0.359	1
Plasmodium falciparum	glutathione reductase	0.0048	0.1173	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 uM	Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins	ChEMBL.	26183545
Inhibition (binding)	= 1.06 %	Inhibition of human liver cathepsin H expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Arg-AMC as substrate at 50 uM by fluorescence microplate assay	ChEMBL.	21849222
Inhibition (binding)	= 61.33 %	Inhibition of human recombinant cathepsin L expressed in Escherichia coli assessed as formation of fluorescent degradation product AMC using Z-Phe-Arg-AMC as substrate at 50 uM by fluorescence microplate assay	ChEMBL.	21849222
Inhibition (binding)	= 79.64 %	Inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate at 50 uM by fluorescence microplate assay	ChEMBL.	21849222
Ki (binding)	= 4.4 uM	Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method	ChEMBL.	21849222
Ki (binding)	= 15.6 uM	Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method	ChEMBL.	21849222

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: CHEMBL1836460

Bibliographic References

2 literature references were 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 1138538