TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.527 | Formula: C20H21N3O6S2
H donors: 3 H acceptors: 5 LogP: 1.03 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C1OC([C@H](C1)NC(=O)CN1CCSC[C@@H](C1=O)NC(=O)c1cc2c(s1)cccc2)O
InChi: 1S/C20H21N3O6S2/c24-16(21-12-8-17(25)29-20(12)28)9-23-5-6-30-10-13(19(23)27)22-18(26)15-7-11-3-1-2-4-14(11)31-15/h1-4,7,12-13,20,28H,5-6,8-10H2,(H,21,24)(H,22,26)/t12-,13-,20?/m0/s1
InChiKey: KXHIZTNAACKCQA-CFLSSUJWSA-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	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 8, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References
Homo sapiens	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine:threonine protein kinase N2	0.0091	0.1036	0.1036
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0449	1	1
Loa Loa (eye worm)	hypothetical protein	0.0324	0.6858	0.6858
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0163	0.2827	0.2827
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0091	0.1036	0.1036
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0148	0.2455	0.1951
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0449	1	1
Schistosoma mansoni	rac gtpase activating protein	0.0087	0.0928	0.1246
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0091	0.1036	0.1036
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0087	0.0928	0.0928
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0139	0.2227	0.2227
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0091	0.1036	0.1036
Echinococcus granulosus	protein kinase c epsilon type	0.0347	0.7447	0.7447
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0075	0.0627	0.0842
Schistosoma mansoni	tyrosine kinase	0.0093	0.1082	0.1452
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0096	0.1157	0.1157
Echinococcus granulosus	raf serine:threonine protein kinase	0.0334	0.7123	0.7123
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2328	0.2328
Brugia malayi	p70 ribosomal S6 kinase beta	0.0091	0.1036	0.1036
Echinococcus granulosus	Protein kinase C brain isozyme	0.0324	0.6868	0.6868
Echinococcus granulosus	protein kinase C gamma type	0.0237	0.4694	0.4694
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.0148	0.2455	0.1951
Echinococcus granulosus	epidermal growth factor receptor	0.0096	0.1168	0.1168
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Echinococcus granulosus	protein kinase c iota type	0.0275	0.5631	0.5631
Echinococcus granulosus	mitogen activated protein kinase 14	0.0449	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Schistosoma mansoni	tyrosine kinase	0.0096	0.1168	0.1569
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0449	1	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.2227	0.2227
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0334	0.7123	0.7123
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0091	0.1036	0.1036
Schistosoma mansoni	protein kinase C	0.0094	0.1112	0.1493
Echinococcus multilocularis	epidermal growth factor receptor	0.0096	0.1168	0.1168
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.0148	0.2455	0.1951
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Onchocerca volvulus	Cell death protein 3 homolog	0.0125	0.1873	0.2732
Brugia malayi	Hr1 repeat family protein	0.0091	0.1036	0.1036
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0181	0.3281	0.3281
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0091	0.1036	0.1036
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0237	0.4697	0.4697
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Schistosoma mansoni	tyrosine kinase	0.0093	0.1082	0.1452
Echinococcus multilocularis	protein kinase c iota type	0.0275	0.5631	0.5631
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0091	0.1038	0.1038
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1048	0.1048
Schistosoma mansoni	unc-13 (munc13)	0.0094	0.1112	0.1493
Onchocerca volvulus		0.0324	0.6858	1
Echinococcus granulosus	Rac GTPase activating protein 1	0.0087	0.0928	0.0928
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.0148	0.2455	0.1951
Loa Loa (eye worm)	hypothetical protein	0.0148	0.2455	0.2455
Trichomonas vaginalis	STE family protein kinase	0.0181	0.3281	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0153	0.2576	0.7513
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0087	0.0928	0.0928
Brugia malayi	RhoGEF domain containing protein	0.0087	0.0928	0.0928
Echinococcus granulosus	RNA directed DNA polymerase	0.0139	0.2227	0.2227
Echinococcus multilocularis	RNA directed DNA polymerase	0.0139	0.2227	0.2227
Echinococcus granulosus	caspase	0.0163	0.2827	0.2827
Echinococcus multilocularis	caspase 8	0.0075	0.0627	0.0627
Toxoplasma gondii	diacylglycerol kinase, putative	0.0087	0.0928	0.1644
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0277	0.5702	0.5702
Echinococcus granulosus	caspase 8	0.0075	0.0627	0.0627
Toxoplasma gondii	AGC kinase	0.0148	0.2455	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0125	0.1873	0.2516
Schistosoma mansoni	tyrosine kinase	0.0177	0.3195	0.429
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.0215	0.0215
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0324	0.6868	0.6868
Entamoeba histolytica	protein kinase, putative	0.0091	0.1036	0.0494
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0091	0.1038	0.1038
Schistosoma mansoni	serine/threonine protein kinase	0.0324	0.6868	0.9223
Brugia malayi	RhoGAP domain containing protein	0.0087	0.0928	0.0928
Leishmania major	protein kinase A catalytic subunit	0.0148	0.2455	0.1951
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0091	0.1038	0.1038
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0198	0.3721	0.3721
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0253	0.5088	0.5088
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0091	0.1036	0.1036
Brugia malayi	Raf kinase	0.0247	0.4949	0.4949
Echinococcus multilocularis	serine threonine protein kinase	0.0237	0.4694	0.4694
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0174	0.3121	1
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Echinococcus multilocularis	unc 13 (munc13)	0.0094	0.1112	0.1112
Brugia malayi	Cell death protein 3 precursor	0.0125	0.1873	0.1873
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Echinococcus multilocularis	caspase	0.0163	0.2827	0.2827
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0181	0.3281	0.2831
Entamoeba histolytica	protein kinase, putative	0.0091	0.1036	0.0494
Trichomonas vaginalis	AGC family protein kinase	0.0091	0.1036	0.1541
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0091	0.1038	0.1394
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0094	0.1112	0.1112
Trichomonas vaginalis	AGC family protein kinase	0.0091	0.1036	0.1541
Echinococcus multilocularis	myotubularin protein 13	0.0092	0.1048	0.1048
Trichomonas vaginalis	AGC family protein kinase	0.0148	0.2455	0.689
Onchocerca volvulus		0.0094	0.1112	0.1621
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0225	0.4401	0.4401
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0091	0.1036	0.1036
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0347	0.7447	0.7447
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.014	0.226	0.226
Brugia malayi	diacylglycerol kinase	0.0087	0.0928	0.0928
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0087	0.0928	0.0928
Brugia malayi	Ras association domain family 1 isoform A	0.0087	0.0928	0.0928
Echinococcus multilocularis	caspase 2	0.0125	0.1873	0.1873
Schistosoma mansoni	vav2	0.0096	0.1159	0.1556
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0087	0.0928	0.0928
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1036	0.1391
Giardia lamblia	Kinase, STE STE20	0.0181	0.3281	1
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.0148	0.2455	1
Brugia malayi	Protein kinase c protein 2	0.0241	0.478	0.478
Echinococcus multilocularis	protein kinase c eta type	0.0087	0.0928	0.0928
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0091	0.1036	0.1036
Echinococcus granulosus	N chimaerin	0.0091	0.1038	0.1038
Echinococcus multilocularis	epidermal growth factor receptor	0.0177	0.3195	0.3195
Schistosoma mansoni	atypical protein kinase C	0.0282	0.5808	0.78
Echinococcus granulosus	epidermal growth factor receptor	0.0177	0.3195	0.3195
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0148	0.2455	1
Brugia malayi	Stress-activated protein kinase jnk-1	0.0277	0.5702	0.5702
Brugia malayi	protein kinase C II.	0.0347	0.7447	0.7447
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Brugia malayi	protein kinase C3,putative	0.0191	0.3543	0.3543
Brugia malayi	Protein kinase domain containing protein	0.0091	0.1036	0.1036
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0449	1	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0095	0.1123	0.1123
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Trichomonas vaginalis	STE family protein kinase	0.0181	0.3281	1
Loa Loa (eye worm)	raf kinase	0.0331	0.7036	0.7036
Echinococcus granulosus	c-Jun N-terminal kinases	0.0277	0.5702	0.5702
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0181	0.3281	0.3281
Echinococcus granulosus	insulin receptor	0.0058	0.0215	0.0215
Brugia malayi	Protein kinase domain containing protein	0.0096	0.1157	0.1157
Echinococcus multilocularis	insulin receptor	0.0058	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2328	0.2328
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Brugia malayi	Pleckstrin Homology Domain	0.0092	0.1048	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0627	0.0627
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1036	0.1391
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0148	0.2455	1
Schistosoma mansoni	protein kinase C mu	0.0087	0.0928	0.1246
Echinococcus granulosus	mitogen activated protein kinase 11	0.0449	1	1
Toxoplasma gondii	AGC kinase	0.0091	0.1036	0.2237
Schistosoma mansoni	hypothetical protein	0.0087	0.0928	0.1246
Echinococcus granulosus	dual specificity mitogen activated protein	0.0181	0.3281	0.3281
Schistosoma mansoni	unc-13 (munc13)	0.0094	0.1112	0.1493
Echinococcus granulosus	unc 13 munc13	0.0094	0.1112	0.1112
Toxoplasma gondii	AGC kinase	0.0148	0.2455	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0449	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0449	1	1
Onchocerca volvulus		0.0229	0.4502	0.6565
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0091	0.1036	0.1036
Schistosoma mansoni	tyrosine kinase	0.0093	0.1082	0.1452
Echinococcus granulosus	serine:threonine protein kinase N2	0.017	0.3001	0.3001
Brugia malayi	C1-like domain containing protein	0.0237	0.4697	0.4697
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0075	0.0627	0.0627
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0154	0.2606	0.2606
Echinococcus multilocularis		0.0054	0.0109	0.0109
Brugia malayi	RhoGAP domain containing protein	0.0091	0.1038	0.1038
Schistosoma mansoni	protein kinase C mu	0.0237	0.4697	0.6308
Entamoeba histolytica	protein kinase, putative	0.0096	0.1157	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0091	0.1036	0.1036
Echinococcus multilocularis	protein kinase c epsilon type	0.0347	0.7447	0.7447
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0148	0.2455	0.2455
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0181	0.3281	0.3281
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1036	0.1391
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0148	0.2455	0.2455
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0177	0.3195	0.3195
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0096	0.1168	0.1168
Schistosoma mansoni	diacylglycerol kinase theta	0.0087	0.0928	0.1246
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0163	0.2827	0.2827
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0148	0.2455	0.2455
Schistosoma mansoni	tyrosine kinase	0.0058	0.0215	0.0289
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0449	1	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0091	0.1036	0.1036
Trichomonas vaginalis	STE family protein kinase	0.0181	0.3281	1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0148	0.2455	0.1951
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Trichomonas vaginalis	AGC family protein kinase	0.0091	0.1036	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0324	0.6858	0.6858
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0091	0.1036	0.1036
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1036	0.1391
Echinococcus granulosus	protein kinase c eta type	0.0087	0.0928	0.0928
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0153	0.2576	0.7513
Schistosoma mansoni	serine/threonine protein kinase	0.0334	0.7123	0.9565
Schistosoma mansoni	serine/threonine kinase	0.0091	0.1036	0.1391
Loa Loa (eye worm)	hypothetical protein	0.0415	0.914	0.914
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0148	0.2455	0.1951
Echinococcus granulosus	myotubularin protein 13	0.0092	0.1048	0.1048
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.014	0.226	0.226
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0094	0.1112	0.1112
Loa Loa (eye worm)	hypothetical protein	0.0234	0.4623	0.4623
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0095	0.1123	0.1123
Brugia malayi	Variant SH3 domain containing protein	0.0091	0.1038	0.1038
Brugia malayi	Protein kinase domain containing protein	0.0091	0.1036	0.1036
Schistosoma mansoni	diacylglycerol kinase theta	0.0087	0.0928	0.1246
Trichomonas vaginalis	AGC family protein kinase	0.0096	0.1157	0.1995
Schistosoma mansoni	caspase-3 (C14 family)	0.0163	0.2827	0.3796
Echinococcus multilocularis	caspase 3	0.0088	0.0954	0.0954
Schistosoma mansoni	caspase-7 (C14 family)	0.0163	0.2827	0.3796
Onchocerca volvulus		0.0143	0.2328	0.3395
Loa Loa (eye worm)	hypothetical protein	0.041	0.9032	0.9032
Schistosoma mansoni	tyrosine kinase	0.0096	0.1168	0.1569
Entamoeba histolytica	protein kinase, putative	0.0096	0.1157	0.1044
Schistosoma mansoni	serine/threonine protein kinase	0.0148	0.2455	0.3297
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0083	0.0841	0.0807
Echinococcus multilocularis	N chimaerin	0.0091	0.1038	0.1038
Schistosoma mansoni	serine/threonine protein kinase	0.0148	0.2455	0.3297
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0091	0.1038	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0928	0.0928
Brugia malayi	Furin-like cysteine rich region family protein	0.0177	0.3195	0.3195
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0087	0.0928	0.0928
Echinococcus granulosus	caspase 3	0.0088	0.0954	0.0954
Echinococcus granulosus	Diacylglycerol kinase theta	0.0087	0.0928	0.0928
Brugia malayi	Protein kinase domain containing protein	0.0095	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0125	0.1873	0.1873
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0181	0.3281	0.2831
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.1123	0.1508
Schistosoma mansoni	serine/threonine protein kinase	0.0324	0.6868	0.9223
Schistosoma mansoni	serine/threonine protein kinase	0.0347	0.7447	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1112	0.1112
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0148	0.2455	0.1951
Loa Loa (eye worm)	hypothetical protein	0.0229	0.4502	0.4502
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0237	0.4697	0.4697
Echinococcus granulosus	caspase 2	0.0125	0.1873	0.1873
Schistosoma mansoni	tyrosine kinase	0.0058	0.0215	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0324	0.6858	0.6858
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0146	0.2416	0.2416
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0449	1	1
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0148	0.2455	0.2455
Echinococcus granulosus	NDR protein kinase	0.0091	0.1036	0.1036
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0181	0.3281	0.2831
Schistosoma mansoni	serine/threonine protein kinase	0.0148	0.2455	0.3297
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0091	0.1036	0.1036
Onchocerca volvulus		0.0234	0.4623	0.6741
Brugia malayi	diacylglycerol kinase	0.0087	0.0928	0.0928
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0148	0.2455	0.1951
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0091	0.1036	0.1036
Schistosoma mansoni	protein kinase	0.0181	0.3281	0.4406
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0148	0.2455	0.1951
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.015	0.2523	0.2523
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.1123	0.1508
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0449	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0096	0.1157	0.0565
Schistosoma mansoni	serine/threonine protein kinase	0.0277	0.5702	0.7658
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0277	0.5702	0.5702

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 80 nM	Inhibition of ICE	ChEMBL.	16870441
IC50 (binding)	= 80 nM	Inhibition of ICE	ChEMBL.	16870441
IC50 (functional)	= 640 nM	Inhibition of LPS-induced ILbeta1 release in human THP1 cells	ChEMBL.	16870441
IC50 (functional)	= 640 nM	Inhibition of LPS-induced ILbeta1 release in human THP1 cells	ChEMBL.	16870441
IC50 (binding)	= 9500 nM	Inhibition of Caspase 8	ChEMBL.	16870441
IC50 (binding)	= 9500 nM	Inhibition of Caspase 8	ChEMBL.	16870441
IC50 (binding)	> 10000 nM	Inhibition of Caspase 3	ChEMBL.	16870441
IC50 (binding)	> 10000 nM	Inhibition of Caspase 3	ChEMBL.	16870441
Selectivity ratio (binding)	>= 100	Selectivity for ICE over Caspase 8	ChEMBL.	16870441

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16870441

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: CHEMBL214226

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 372307