TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.962 | Formula: C22H24ClN3O4S
H donors: 3 H acceptors: 4 LogP: 3.87 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)Cl
InChi: 1S/C22H24ClN3O4S/c1-14(2)21(26-31(29,30)18-9-7-16(23)8-10-18)22(28)25-17(13-27)11-15-12-24-20-6-4-3-5-19(15)20/h3-10,12-14,17,21,24,26H,11H2,1-2H3,(H,25,28)/t17-,21+/m1/s1
InChiKey: UVGWXNDNARVPIC-UTKZUKDTSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	calpain 1, (mu/I) large subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	Get druggable targets OG5_127139	All targets in OG5_127139
Echinococcus granulosus	calpain A	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127139	All targets in OG5_127139
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	calpain family protein 1	Get druggable targets OG5_127139	All targets in OG5_127139
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	Get druggable targets OG5_127139	All targets in OG5_127139
Echinococcus granulosus	family C2 unassigned peptidase C02 family	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127139	All targets in OG5_127139
Echinococcus multilocularis	calpain A	Get druggable targets OG5_127139	All targets in OG5_127139
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	Get druggable targets OG5_127139	All targets in OG5_127139
Brugia malayi	calpain family protein 1	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127139	All targets in OG5_127139
Onchocerca volvulus		Get druggable targets OG5_127139	All targets in OG5_127139
Schistosoma japonicum	Calpain-A, putative	Get druggable targets OG5_127139	All targets in OG5_127139
Schistosoma japonicum	Calpain-1 catalytic subunit, putative	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	calpain family protein 1	Get druggable targets OG5_127139	All targets in OG5_127139
Echinococcus multilocularis	calpain family protein 1, d	Get druggable targets OG5_127139	All targets in OG5_127139
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127139	All targets in OG5_127139
Schistosoma japonicum	ko:K08585 calpain, invertebrate, putative	Get druggable targets OG5_127139	All targets in OG5_127139
Brugia malayi	calpain family protein 1	Get druggable targets OG5_127139	All targets in OG5_127139

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	calpain A	calpain 1, (mu/I) large subunit	714 aa	753 aa	31.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0082	0.0198	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0138	0.051	0.5531
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0122	0.0424	0.8866
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0129	0.0464	0.1362
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0392	0.4824
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0129	0.0464	0.1302
Onchocerca volvulus		0.0082	0.0196	0.5
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0055	0.0045	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0097	0.028	0.34
Giardia lamblia	GTOR	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Entamoeba histolytica	protein kinase rad3, putative	0.0074	0.0152	0.2368
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0074	0.0152	0.3083
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0122	0.0424	0.9052
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0138	0.051	0.0497
Trypanosoma cruzi	target of rapamycin kinase 3	0.0129	0.0464	0.1362
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0057	0.0056	0.0469
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.0198	0.3669
Leishmania major	hypothetical protein, conserved	0.0662	0.3472	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0057	0.0056	0.0936
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0088	0.0229	0.4654
Loa Loa (eye worm)	phosphatidylinositol 3	0.0129	0.0464	0.5736
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus granulosus	calpain A	0.0138	0.051	0.0497
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0129	0.0464	0.1302
Echinococcus granulosus	serine protein kinase ATM	0.0074	0.0152	0.0139
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0129	0.0464	1
Echinococcus multilocularis	serine protein kinase ATM	0.0074	0.0152	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0198	0.2354
Brugia malayi	calpain family protein 1	0.0132	0.0476	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0057	0.0056	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0057	0.0056	0.091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus multilocularis	calpain family protein 1, d	0.0097	0.028	0.0267
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0129	0.0464	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0129	0.0464	0.0451
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0129	0.0464	0.0451
Entamoeba histolytica	hypothetical protein	0.0102	0.0311	0.6256
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0476	0.5898
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0092	0.0251	0.4917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0138	0.051	0.0497
Echinococcus multilocularis	calpain A	0.0138	0.051	0.0497
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0074	0.0152	0.1546
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0074	0.0152	0.0139
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0129	0.0464	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0138	0.051	0.5531
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0129	0.0464	0.1302
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0092	0.0251	0.4917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0074	0.0152	0.2368
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0088	0.0229	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0229	0.2745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0152	0.2998
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0082	0.0198	0.4105
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0057	0.0056	0.0127
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0055	0.0045	0.0031
Brugia malayi	calpain family protein 1	0.0132	0.0476	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Loa Loa (eye worm)	phosphatidylinositol 3	0.0129	0.0464	0.5736
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0102	0.0311	0.6256
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0152	0.1768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0074	0.0152	0.0139
Loa Loa (eye worm)	calpain family protein 1	0.0097	0.028	0.34
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0122	0.0424	0.9052
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0088	0.0229	0.0216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0074	0.0152	0.1546
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0129	0.0464	0.0451
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0122	0.0424	0.1242
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0129	0.0464	0.1362
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0209	0.0911	0.0899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0122	0.0424	0.9026
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0122	0.0424	0.9052
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0074	0.0152	0.042
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0132	0.0476	0.5156
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0068	0.0116	0.1477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0129	0.0464	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0129	0.0464	0.1362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1818	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0129	0.0464	0.1302
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0074	0.0152	0.042
Trypanosoma cruzi	hypothetical protein, conserved	0.0635	0.3318	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0057	0.0056	0.0266
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0129	0.0464	0.5014
Loa Loa (eye worm)	phosphatidylinositol 3	0.0189	0.0798	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0129	0.0464	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0129	0.0464	0.1362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0152	0.2571
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0198	0.3669
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0086	0.0221	0.4473
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0129	0.0464	0.1302
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0095	0.027	0.5257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0057	0.0056	0.0266
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0129	0.0464	0.9724
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0122	0.0424	0.1242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0196	0.2326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0072	0.0138	0.2968
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0209	0.0911	0.0899
Brugia malayi	FAT domain containing protein	0.0055	0.0045	0.067
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0129	0.0464	0.0451
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0129	0.0464	0.5014
Entamoeba histolytica	hypothetical protein	0.0074	0.0152	0.2368
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0152	0.2998
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Plasmodium vivax	calpain, putative	0.005	0.0014	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0464	1
Loa Loa (eye worm)	calpain family protein 1	0.0132	0.0476	0.5898
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0209	0.0911	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0045	0.0395
Schistosoma mansoni	hypothetical protein	0.0055	0.0045	0.0345
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0129	0.0464	0.9724

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13 nM	In vitro inhibition of porcine mu-calpain.	ChEMBL.	12593666
IC50 (binding)	= 13 nM	In vitro inhibition of porcine mu-calpain.	ChEMBL.	12593666

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

No external resources registered for this compound

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 289847