TDR Targets

Basic information

Technical information

TDR Targets ID: 312552
Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminom ethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2- (methylamino)-2-phenylacetyl]pyrrolidine-2-ca rboxamide
MW: 535.661 | Formula: C27H33N7O3S
H donors: 4 H acceptors: 4 LogP: 2.29 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)c1nc2c(s1)cccc2)CCCN=C(N)N)c1ccccc1
InChi: 1S/C27H33N7O3S/c1-30-22(17-9-3-2-4-10-17)26(37)34-16-8-13-20(34)24(36)32-19(12-7-15-31-27(28)29)23(35)25-33-18-11-5-6-14-21(18)38-25/h2-6,9-11,14,19-20,22,30H,7-8,12-13,15-16H2,1H3,(H,32,36)(H4,28,29,31)/t19?,20-,22+/m0/s1
InChiKey: JFQDTXIAKGVOKU-VDZZXDNDSA-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

(2S)-N-[1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]-1-[(2R)-2-(methylamino)-2-phenyl-acetyl]pyrrolidine-2-carboxamide
(2S)-N-[1-[1,3-benzothiazol-2-yl(oxo)methyl]-4-guanidinobutyl]-1-[(2R)-2-(methylamino)-1-oxo-2-phenylethyl]-2-pyrrolidinecarboxamide
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-[bis(azanyl)methylideneamino]-1-oxo-pentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenyl-ethanoyl]pyrrolidine-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0288	0.1125
Trichomonas vaginalis	hypothetical protein	0.0138	0.0288	0.1125
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0413	0.2562	0.2562
Loa Loa (eye worm)	hypothetical protein	0.0283	0.1485	0.1609
Loa Loa (eye worm)	ctsf protein	0.0413	0.2562	0.2775
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Echinococcus granulosus	calpain 5	0.0459	0.295	0.295
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1218	0.9233	0.9252
Brugia malayi	cathepsin F-like cysteine proteinase	0.013	0.0221	0.024
Echinococcus granulosus	cysteine protease	0.0233	0.1077	0.1077
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Trypanosoma brucei	calpain-like protein, putative	0.0459	0.295	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.1077	0.2963
Loa Loa (eye worm)	calpain	0.0459	0.295	0.3195
Trichomonas vaginalis	calpain, putative	0.0138	0.0288	0.1125
Echinococcus granulosus	cathepsin L cysteine protease	0.0233	0.1077	0.1077
Schistosoma mansoni	calpain (C02 family)	0.0459	0.295	0.2956
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0413	0.2562	1
Onchocerca volvulus		0.0413	0.2562	0.4721
Trypanosoma cruzi	cysteine peptidase, putative	0.0413	0.2562	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0283	0.1485	0.1609
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0283	0.1485	0.5797
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.1077	0.4203
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Onchocerca volvulus	Cathepsin L homolog	0.0413	0.2562	0.4721
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Toxoplasma gondii	cathepsin B	0.0411	0.2546	0.9935
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Loa Loa (eye worm)	hypothetical protein	0.013	0.0221	0.024
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Schistosoma mansoni	calpain-2 (C02 family)	0.0138	0.0288	0.0289
Entamoeba histolytica	protein kinase, putative	0.0321	0.1806	0.7047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0411	0.2546	0.8482
Schistosoma mansoni	calpain-7 (C02 family)	0.0459	0.295	0.2956
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0459	0.295	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Trypanosoma cruzi	cruzipain precursor, putative	0.013	0.0221	0.0269
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Brugia malayi	calpain 7	0.0459	0.295	0.3195
Echinococcus multilocularis	cathepsin L	0.0233	0.1077	0.1077
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1097	0.8231	1
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.1308	0.9979	0.9979
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0413	0.2562	0.2775
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0233	0.1077	0.1079
Echinococcus multilocularis	cathepsin b	0.1097	0.8231	0.8231
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Brugia malayi	calpain family protein 1	0.1218	0.9233	1
Toxoplasma gondii	cathepsin CPL	0.0413	0.2562	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Entamoeba histolytica	cysteine protease, putative	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Brugia malayi	cathepsin L-like precursor	0.0283	0.1485	0.1609
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0413	0.2562	0.2562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Giardia lamblia	Cathepsin B precursor	0.0411	0.2546	1
Loa Loa (eye worm)	cysteine protease	0.0413	0.2562	0.2775
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1097	0.8231	0.8248
Echinococcus multilocularis	cysteine protease	0.0413	0.2562	0.2562
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Brugia malayi	calpain 5	0.0138	0.0288	0.0312
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0459	0.295	0.3584
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Plasmodium vivax	vivapain-2	0.0413	0.2562	0.8686
Trypanosoma brucei	calpain-like protein, putative	0.0459	0.295	1
Echinococcus granulosus	calpain 7 C02 family	0.0459	0.295	0.295
Loa Loa (eye worm)	calpain D	0.0138	0.0288	0.0312
Echinococcus multilocularis	hypothetical protein	0.0459	0.295	0.295
Echinococcus granulosus	cathepsin b	0.1097	0.8231	0.8231
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.013	0.0221	0.024
Plasmodium vivax	calpain, putative	0.0459	0.295	1
Giardia lamblia	Cathepsin B precursor	0.0411	0.2546	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0288	0.0312
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0459	0.295	0.3584
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Plasmodium vivax	vivapain-1	0.0233	0.1077	0.3651
Loa Loa (eye worm)	calpain family protein 1	0.1218	0.9233	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Loa Loa (eye worm)	hypothetical protein	0.1218	0.9233	1
Trypanosoma cruzi	cysteine protease, putative	0.0233	0.1077	0.1308
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.013	0.0221	0.024
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	0.3584
Onchocerca volvulus		0.0758	0.5427	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0413	0.2562	1
Loa Loa (eye worm)	hypothetical protein	0.108	0.8089	0.8761
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1097	0.8231	0.8248
Onchocerca volvulus		0.0413	0.2562	0.4721
Entamoeba histolytica	calpain family cysteine protease, putative	0.0138	0.0288	0.1125
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	0.3584
Echinococcus multilocularis	calpain 7 (C02 family)	0.0459	0.295	0.295
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Brugia malayi	calpain family protein 1	0.1218	0.9233	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0233	0.1077	0.1308
Trypanosoma cruzi	conserved protein	0.0138	0.0288	0.035
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0233	0.1077	0.1079
Echinococcus granulosus	cathepsin l1	0.0283	0.1485	0.1485
Onchocerca volvulus		0.0413	0.2562	0.4721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Onchocerca volvulus	Cathepsin F homolog	0.0413	0.2562	0.4721
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Brugia malayi	Papain family cysteine protease containing protein	0.0413	0.2562	0.2775
Schistosoma mansoni	cathepsin F (C01 family)	0.0283	0.1485	0.1488
Echinococcus granulosus	cathepsin b	0.1097	0.8231	0.8231
Toxoplasma gondii	calpain family cysteine protease domain-containing protein	0.0138	0.0288	0.1125
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	0.3584
Plasmodium vivax	vivapain-3	0.0233	0.1077	0.3651
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.1077	0.4203
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.1077	0.4203
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Leishmania major	kinesin, putative	0.0321	0.1806	0.5701
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Leishmania major	cysteine peptidase A (CPA)	0.0413	0.2562	0.8544
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Brugia malayi	Cathepsin L-like precursor	0.013	0.0221	0.024
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0283	0.1485	0.5797
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Brugia malayi	calpain 5	0.0321	0.1806	0.1956
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Loa Loa (eye worm)	hypothetical protein	0.0413	0.2562	0.2775
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0138	0.0288	0.035
Echinococcus granulosus	cathepsin L	0.0233	0.1077	0.1077
Echinococcus multilocularis	calpain A	0.131	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0413	0.2562	0.2568
Trypanosoma cruzi	cysteine peptidase, putative	0.0413	0.2562	0.3113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0413	0.2562	0.2562
Onchocerca volvulus		0.0283	0.1485	0.2737
Onchocerca volvulus		0.0413	0.2562	0.4721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0413	0.2562	1
Plasmodium falciparum	calpain	0.0138	0.0288	0.1125
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	1
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0459	0.295	0.3584
Onchocerca volvulus		0.0413	0.2562	0.4721
Echinococcus multilocularis	calpain 5	0.0459	0.295	0.295
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Loa Loa (eye worm)	cathepsin B	0.0411	0.2546	0.2757
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0138	0.0288	0.1125
Echinococcus granulosus	calpain	0.0459	0.295	0.295
Plasmodium vivax	unspecified product	0.013	0.0221	0.075
Onchocerca volvulus		0.0413	0.2562	0.4721
Schistosoma mansoni	calpain C (C02 family)	0.0459	0.295	0.2956
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0283	0.1485	0.1609
Trypanosoma cruzi	cysteine peptidase, putative	0.0413	0.2562	0.3113
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma cruzi	kinesin, putative	0.0321	0.1806	0.2194
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0233	0.1077	0.1308
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1097	0.8231	0.8248
Entamoeba histolytica	cysteine proteinase, putative	0.0413	0.2562	1
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Brugia malayi	calpain D	0.0138	0.0288	0.0312
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0411	0.2546	0.8482
Schistosoma mansoni	cathepsin F (C01 family)	0.0413	0.2562	0.2568
Echinococcus multilocularis	calpain family protein 1, d	0.0897	0.6571	0.6571
Brugia malayi	Cathepsin L-like precursor	0.0283	0.1485	0.1609
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma brucei	calpain-like protein, putative	0.0459	0.295	1
Loa Loa (eye worm)	calpain family protein 1	0.0897	0.6571	0.7117
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.1077	0.4203
Echinococcus multilocularis	calpain	0.0459	0.295	0.295
Trypanosoma brucei	kinesin, putative	0.0321	0.1806	0.5701
Brugia malayi	Papain family cysteine protease containing protein	0.0233	0.1077	0.1166
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1308	0.9979	1
Schistosoma mansoni	cathepsin s	0.013	0.0221	0.0222
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0283	0.1485	0.1805
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0138	0.0288	0.035
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.1077	0.4203
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Echinococcus multilocularis	cathepsin L cysteine protease	0.0413	0.2562	0.2562
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Schistosoma mansoni	hypothetical protein	0.0138	0.0288	0.0289
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Toxoplasma gondii	hypothetical protein	0.0138	0.0288	0.1125
Trypanosoma cruzi	kinesin, putative	0.0321	0.1806	0.2194
Trichomonas vaginalis	calpain, putative	0.0138	0.0288	0.1125
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1308	0.9979	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Echinococcus multilocularis	cysteine protease	0.0413	0.2562	0.2562
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0138	0.0288	0.035
Onchocerca volvulus	Cathepsin L homolog	0.0413	0.2562	0.4721
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0138	0.0288	0.035
Loa Loa (eye worm)	hypothetical protein	0.013	0.0221	0.024
Entamoeba histolytica	cysteine proteinase, putative	0.0413	0.2562	1
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0459	0.295	0.2956
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0233	0.1077	0.4203
Loa Loa (eye worm)	fibroinase	0.0413	0.2562	0.2775
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.1077	0.4203
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	1
Entamoeba histolytica	cysteine proteinase, putative	0.0283	0.1485	0.5797
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0411	0.2546	0.3093
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Trypanosoma cruzi	cysteine peptidase, putative	0.013	0.0221	0.0269
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0411	0.2546	0.9935
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Schistosoma mansoni	calpain-7 (C02 family)	0.0459	0.295	0.2956
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0138	0.0288	0.035
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0413	0.2562	0.2775
Loa Loa (eye worm)	hypothetical protein	0.0283	0.1485	0.1609
Trypanosoma cruzi	cysteine peptidase, putative	0.0233	0.1077	0.1308
Echinococcus multilocularis	cathepsin b	0.1097	0.8231	0.8231
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1097	0.8231	0.8248
Brugia malayi	Cathepsin L-like precursor	0.0413	0.2562	0.2775
Onchocerca volvulus		0.0413	0.2562	0.4721
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0233	0.1077	0.1308
Loa Loa (eye worm)	hypothetical protein	0.013	0.0221	0.024
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	1
Loa Loa (eye worm)	calpain 5	0.0321	0.1806	0.1956
Trypanosoma brucei	antigen, putative	0.0459	0.295	1
Plasmodium vivax	vivapain-2	0.0413	0.2562	0.8686
Brugia malayi	Cathepsin L-like precursor	0.0283	0.1485	0.1609
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0138	0.0288	0.035
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0459	0.295	0.3584
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0413	0.2562	1
Echinococcus granulosus	calpain A	0.0459	0.295	0.295
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0413	0.2562	0.2562
Brugia malayi	Papain family cysteine protease containing protein	0.0233	0.1077	0.1166
Entamoeba histolytica	cysteine proteinase 2	0.0233	0.1077	0.4203
Loa Loa (eye worm)	hypothetical protein	0.0897	0.6571	0.7117
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0459	0.295	0.3584
Brugia malayi	cathepsin B-like cysteine proteinase	0.1097	0.8231	0.8915
Leishmania major	cathepsin L-like protease	0.0413	0.2562	0.8544
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0411	0.2546	0.2551
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0233	0.1077	0.1079
Echinococcus granulosus	cathepsin l1	0.0413	0.2562	0.2562
Plasmodium vivax	unspecified product	0.0233	0.1077	0.3651
Trypanosoma cruzi	cruzipain precursor, putative	0.0413	0.2562	0.3113
Loa Loa (eye worm)	hypothetical protein	0.1097	0.8231	0.8915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.1077	0.2963
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0321	0.1806	0.7047
Trypanosoma cruzi	cysteine peptidase, putative	0.0413	0.2562	0.3113
Trypanosoma brucei	calpain-like protein, putative	0.0459	0.295	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0233	0.1077	0.4203
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0459	0.295	0.3584
Echinococcus multilocularis	cathepsin L cysteine protease	0.0413	0.2562	0.2562
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0459	0.295	0.3584
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0413	0.2562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0413	0.2562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0413	0.2562	0.8544
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.1308	0.9979	0.9979
Loa Loa (eye worm)	hypothetical protein	0.0758	0.5427	0.5878
Trichomonas vaginalis	calpain, putative	0.0138	0.0288	0.1125
Giardia lamblia	Cathepsin B precursor	0.0411	0.2546	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.1077	0.4203

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta BP (functional)	= -63 %	Percent change in blood pressure in guinea pig at 3 mg/kg dose	ChEMBL.	15771442
IC50 (functional)	= 17 nM	Inhibitory concentation of the compound was determined against gelfiltered platelet aggregation induced by alpha thrombin	ChEMBL.	15771442
IC50 (functional)	= 17 nM	Inhibitory concentation of the compound was determined against gelfiltered platelet aggregation induced by alpha thrombin	ChEMBL.	15771442
IC50 (binding)	= 34 nM	Inhibitory concentation against human alpha thrombin	ChEMBL.	15771442
IC50 (binding)	= 34 nM	Inhibitory concentation against human alpha thrombin	ChEMBL.	15771442
Ki (binding)	nM	Binding affinity against bovine trypsin; NT=Not determined	ChEMBL.	15771442
Ki (binding)	0 nM	Binding affinity against bovine trypsin; NT=Not determined	ChEMBL.	15771442
Ki (binding)	= 0.46 nM	Binding affinity determined against human alpha thrombin	ChEMBL.	15771442
Ki (binding)	= 0.46 nM	Binding affinity determined against human alpha thrombin	ChEMBL.	15771442

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15771442

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: CHEMBL368960
PubChem: 23646588

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 312552