Species | Target name | Source | Bibliographic reference |
---|---|---|---|
Homo sapiens | coagulation factor II (thrombin) | Starlite/ChEMBL | References |
Homo sapiens | protease, serine, 3 | Starlite/ChEMBL | References |
Homo sapiens | protease, serine, 2 (trypsin 2) | References | |
Homo sapiens | protease, serine, 1 (trypsin 1) | References |
Species | Potential target | Known druggable target | Length | Alignment span | Identity |
---|---|---|---|---|---|
Schistosoma mansoni | cercarial elastase (S01 family) | protease, serine, 2 (trypsin 2) | 247 aa | 240 aa | 25.8 % |
Schistosoma mansoni | cercarial elastase (S01 family) | protease, serine, 3 | 261 aa | 234 aa | 25.2 % |
Brugia malayi | Trypsin family protein | protease, serine, 1 (trypsin 1) | 247 aa | 287 aa | 21.6 % |
Species | Potential target | Raw | Global | Species |
---|---|---|---|---|
Loa Loa (eye worm) | hypothetical protein | 0.0152 | 0.0135 | 0.4037 |
Mycobacterium ulcerans | carbon monoxide dehydrogenase | 0.0126 | 0.0108 | 0.0104 |
Echinococcus granulosus | glycoprotein Antigen 5 | 0.0025 | 0.0004 | 0.0059 |
Onchocerca volvulus | 0.0177 | 0.0161 | 0.4823 | |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Loa Loa (eye worm) | trypsin family protein | 0.0025 | 0.0004 | 0.0122 |
Leishmania major | hypothetical protein, conserved | 0.0021 | 0 | 0.5 |
Treponema pallidum | quinoline 2-oxidoreductase | 0.003 | 0.0009 | 0.8682 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.0025 | 0.0004 | 0.0059 |
Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.0021 | 0 | 0.5 |
Brugia malayi | Trypsin family protein | 0.0344 | 0.0334 | 1 |
Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.0025 | 0.0004 | 0.0122 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Onchocerca volvulus | 0.0025 | 0.0004 | 0.0122 | |
Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0004 | 0.0059 |
Toxoplasma gondii | transporter, solute:sodium symporter (SSS) family protein | 0.0177 | 0.0161 | 1 |
Echinococcus granulosus | high affinity choline transporter 1 | 0.0177 | 0.0161 | 0.2316 |
Echinococcus multilocularis | enteropeptidase | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 | 0.0064 | 0.0044 | 0.004 |
Loa Loa (eye worm) | hypothetical protein | 0.0344 | 0.0334 | 1 |
Echinococcus multilocularis | solute carrier family 5 | 0.0694 | 0.0697 | 1 |
Echinococcus multilocularis | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | carbon monoxyde dehydrogenase small chain CoxS | 0.0036 | 0.0015 | 0.0011 |
Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0344 | 0.0334 | 0.4802 |
Trichomonas vaginalis | xanthine dehydrogenase, putative | 0.019 | 0.0174 | 0.5 |
Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | carbon monoxyde dehydrogenase small chain CoxS | 0.0036 | 0.0015 | 0.0011 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium tuberculosis | Probable carbon monoxyde dehydrogenase (large chain) | 0.009 | 0.0071 | 0.0055 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Trichomonas vaginalis | xanthine dehydrogenase, putative | 0.019 | 0.0174 | 0.5 |
Echinococcus granulosus | enteropeptidase | 0.0025 | 0.0004 | 0.0059 |
Plasmodium falciparum | cysteine repeat modular protein 1 | 0.0021 | 0 | 0.5 |
Mycobacterium tuberculosis | Probable carbon monoxyde dehydrogenase (medium chain) | 0.0064 | 0.0044 | 0.0029 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | inositol transporter | 0.0694 | 0.0697 | 1 |
Echinococcus multilocularis | high affinity choline transporter 1 | 0.0177 | 0.0161 | 0.2316 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Echinococcus granulosus | sodium:myo inositol cotransporter | 0.0694 | 0.0697 | 1 |
Brugia malayi | Trypsin-like protease protein 5 | 0.0025 | 0.0004 | 0.0122 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Echinococcus granulosus | solute carrier family 5 | 0.0694 | 0.0697 | 1 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Echinococcus multilocularis | sodium coupled monocarboxylate transporter 1 | 0.0177 | 0.0161 | 0.2316 |
Echinococcus granulosus | sodium coupled monocarboxylate transporter 1 | 0.0177 | 0.0161 | 0.2316 |
Echinococcus multilocularis | Peptidase S1 S6, chymotrypsin Hap | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | histidinol dehydrogenase | 0.9681 | 1 | 1 |
Echinococcus multilocularis | transmembrane protease serine 3 | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | carbon monoxyde dehydrogenase medium chain CoxM | 0.0064 | 0.0044 | 0.004 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0344 | 0.0334 | 0.4802 |
Onchocerca volvulus | 0.0025 | 0.0004 | 0.0122 | |
Onchocerca volvulus | 0.0025 | 0.0004 | 0.0122 | |
Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Brugia malayi | Trypsin family protein | 0.0025 | 0.0004 | 0.0122 |
Brugia malayi | GH02984p | 0.0177 | 0.0161 | 0.4823 |
Treponema pallidum | hypothetical protein | 0.0031 | 0.001 | 1 |
Loa Loa (eye worm) | hypothetical protein | 0.0344 | 0.0334 | 1 |
Schistosoma mansoni | sodium/solute symporter | 0.0177 | 0.0161 | 0.2316 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Trichomonas vaginalis | aldehyde oxidase, putative | 0.019 | 0.0174 | 0.5 |
Loa Loa (eye worm) | hypothetical protein | 0.0177 | 0.0161 | 0.4823 |
Onchocerca volvulus | 0.0025 | 0.0004 | 0.0122 | |
Echinococcus granulosus | Mastin | 0.0025 | 0.0004 | 0.0059 |
Brugia malayi | Trypsin family protein | 0.0025 | 0.0004 | 0.0122 |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Onchocerca volvulus | 0.0025 | 0.0004 | 0.0122 | |
Schistosoma mansoni | cercarial elastase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Mycobacterium ulcerans | hypothetical protein | 0.0031 | 0.001 | 0.0006 |
Mycobacterium ulcerans | aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 | 0.009 | 0.0071 | 0.0067 |
Echinococcus granulosus | sodium:glucose cotransporter | 0.0694 | 0.0697 | 1 |
Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Brugia malayi | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0025 | 0.0004 | 0.0059 |
Echinococcus multilocularis | sodium:myo inositol cotransporter | 0.0694 | 0.0697 | 1 |
Onchocerca volvulus | 0.0319 | 0.0308 | 0.9219 | |
Echinococcus granulosus | sodium:glucose cotransporter 2 | 0.0694 | 0.0697 | 1 |
Schistosoma mansoni | inositol transporter | 0.0694 | 0.0697 | 1 |
Echinococcus granulosus | transmembrane protease serine 3 | 0.0025 | 0.0004 | 0.0059 |
Loa Loa (eye worm) | hypothetical protein | 0.0177 | 0.0161 | 0.4823 |
Brugia malayi | Sodium:solute symporter family protein | 0.0177 | 0.0161 | 0.4823 |
Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Mycobacterium tuberculosis | Probable histidinol dehydrogenase HisD (HDH) | 0.9681 | 1 | 1 |
Mycobacterium ulcerans | carbon monoxyde dehydrogenase large chain CoxL | 0.0056 | 0.0036 | 0.0032 |
Echinococcus multilocularis | Mastin | 0.0025 | 0.0004 | 0.0059 |
Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0025 | 0.0004 | 0.0059 |
Brugia malayi | hypothetical protein | 0.0152 | 0.0135 | 0.4037 |
Trypanosoma cruzi | hypothetical protein, conserved | 0.0021 | 0 | 0.5 |
Onchocerca volvulus | 0.0344 | 0.0334 | 1 | |
Onchocerca volvulus | 0.0152 | 0.0135 | 0.4037 | |
Mycobacterium ulcerans | carbon monoxyde dehydrogenase large chain CoxL | 0.009 | 0.0071 | 0.0067 |
Brugia malayi | Trypsin family protein | 0.0025 | 0.0004 | 0.0122 |
Echinococcus multilocularis | sodium:glucose cotransporter 2 | 0.0694 | 0.0697 | 1 |
Schistosoma mansoni | high-affinity choline transporter | 0.0177 | 0.0161 | 0.2316 |
Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0004 | 0.0122 |
Activity type | Activity value | Assay description | Source | Reference |
---|---|---|---|---|
2x APTT (functional) | = 380 nM | in vitro anticoagulant potency (2x APTT) against rat plasma. | ChEMBL. | 9804686 |
2x APTT (functional) | = 410 nM | in vitro anticoagulant potency (2x APTT) against Human plasma. | ChEMBL. | 9804686 |
2x APTT (functional) | = 410 nM | in vitro anticoagulant potency (2x APTT) against Human plasma. | ChEMBL. | 9804686 |
2x aPTT (functional) | = 0.41 uM | Concentration required to double the activated partial thromboplastin time (2x APTT) in human plasma | ChEMBL. | 12570369 |
2x APTT (functional) | = 0.41 uM | Concentration needed to double the activated partial thromboplastin time in human plasma | ChEMBL. | 14505652 |
2x APTT (functional) | = 0.41 uM | Concentration needed to double the activated partial thromboplastin time in human plasma | ChEMBL. | 14505652 |
AUC (ADMET) | = 275 ug min ml-1 | In vivo area under curve was calculated by peroral administration at 1 mg/kg in fasted dog | ChEMBL. | 11934589 |
AUC (ADMET) | = 23.1 uM h | Area under curve was determined in dog after oral administration at 1 mg/kg | ChEMBL. | 12617893 |
AUC (ADMET) | = 11.2 uM hr | Area under curve(AUC) value of the compoundin dogs at 0.5 mg/kg dose upon oral administration | ChEMBL. | 9804686 |
Cmax (ADMET) | = 0.9 ug ml-1 | In vivo maximal concentration was calculated at 1 mg/kg in dog | ChEMBL. | 11934589 |
Cmax (ADMET) | = 1.96 uM | Maximum plasma concentration of the compound in dogs at 0.5 mg/kg dose upon oral administration | ChEMBL. | 9804686 |
Cmax (ADMET) | = 5.37 uM | Cmax of the compound was determined in dog after oral administration at 1 mg/kg | ChEMBL. | 12617893 |
Concentration (functional) | = 0.41 uM | In vitro concentration of the compound required to double the human activated partial thromboplastin time (2x APTT) | ChEMBL. | 12617893 |
Concentration (functional) | = 0.41 uM | Concentration required to double the human activated partial thromboplastin time in human plasma | ChEMBL. | 12482415 |
Concentration (functional) | = 0.41 uM | Concentration required to double the human activated partial thromboplastin time in human plasma | ChEMBL. | 12482415 |
F (ADMET) | = 42 % | Oral bioavailability of compound in rat | ChEMBL. | 15163182 |
F (ADMET) | = 60 % | Oral bioavailability of compound in rhesus macaques | ChEMBL. | 15163182 |
F (ADMET) | = 91 % | Oral bioavailability in dog | ChEMBL. | 15163182 |
Final plasma concentration (ADMET) | = 238 nM | Final plasma concentration after intravenous infusion at 5 microgram/Kg/min dose | ChEMBL. | 9804686 |
Final plasma concentration (ADMET) | = 445 nM | Final plasma concentration after intravenous infusion | ChEMBL. | 9804686 |
IC50 (binding) | = 0.8 nM | Inhibition of thrombin (unknown origin) | LITERATURE. | No reference |
IC50 (binding) | = 1800 nM | Inhibition of trypsin (unknown origin) | ChEMBL. | No reference |
Ki (binding) | = nM | In vitro inhibitory constant against factor Xa (FXa). | ChEMBL. | 11934589 |
Ki (binding) | nM | In vitro inhibitory constant against trypsin; Inactive | ChEMBL. | 11934589 |
Ki (binding) | = 0 nM | In vitro inhibitory constant against factor Xa (FXa). | ChEMBL. | 11934589 |
Ki (binding) | 0 nM | In vitro inhibitory constant against trypsin; Inactive | ChEMBL. | 11934589 |
Ki (binding) | = 0.8 nM | Inhibitory activity of the compound against thrombin (IIa) was determined | ChEMBL. | 9804686 |
Ki (binding) | = 0.8 nM | Inhibition of Thrombin | ChEMBL. | 12617893 |
Ki (binding) | = 0.8 nM | Inhibition of thrombin in human plasma | ChEMBL. | 12482415 |
Ki (binding) | = 0.8 nM | Inhibitory constant against thrombin (IIa) | ChEMBL. | 12570369 |
Ki (binding) | = 0.8 nM | Inhibitory potency against human thrombin | ChEMBL. | 15163182 |
Ki (binding) | = 0.8 nM | Inhibitory constant evaluated against thrombin (Factor IIa) | ChEMBL. | 14505652 |
Ki (binding) | = 0.8 nM | Inhibitory activity of the compound against thrombin (IIa) was determined | ChEMBL. | 9804686 |
Ki (binding) | = 0.8 nM | Inhibition of Thrombin | ChEMBL. | 12617893 |
Ki (binding) | = 0.8 nM | Inhibition of thrombin in human plasma | ChEMBL. | 12482415 |
Ki (binding) | = 0.8 nM | Inhibitory constant against thrombin (IIa) | ChEMBL. | 12570369 |
Ki (binding) | = 0.8 nM | Inhibitory potency against human thrombin | ChEMBL. | 15163182 |
Ki (binding) | = 0.8 nM | Inhibitory constant evaluated against thrombin (Factor IIa) | ChEMBL. | 14505652 |
Ki (binding) | = 0.8 nM | Inhibition of Thrombin (unknown origin) | ChEMBL. | 26200936 |
Ki (binding) | = 1 nM | In vitro inhibitory constant against human thrombin (FIIa). | ChEMBL. | 11934589 |
Ki (binding) | = 1 nM | In vitro inhibitory constant against human thrombin (FIIa). | ChEMBL. | 11934589 |
Ki (binding) | = 1800 nM | Inhibitory activity of the compound against trypsin was determined | ChEMBL. | 9804686 |
Ki (binding) | = 1800 nM | Inhibition of Trypsin | ChEMBL. | 12617893 |
Ki (binding) | = 1800 nM | Inhibition of trypsin in human plasma | ChEMBL. | 12482415 |
Ki (binding) | = 1800 nM | Inhibitory constant against human trypsin | ChEMBL. | 12570369 |
Ki (binding) | = 1800 nM | Inhibitory constant evaluated against trypsin | ChEMBL. | 14505652 |
Ki (binding) | = 1800 nM | Inhibitory activity of the compound against trypsin was determined | ChEMBL. | 9804686 |
Ki (binding) | = 1800 nM | Inhibition of Trypsin | ChEMBL. | 12617893 |
Ki (binding) | = 1800 nM | Inhibition of trypsin in human plasma | ChEMBL. | 12482415 |
Ki (binding) | = 1800 nM | Inhibitory constant against human trypsin | ChEMBL. | 12570369 |
Ki (binding) | = 1800 nM | Inhibitory constant evaluated against trypsin | ChEMBL. | 14505652 |
Ki (binding) | = 1 ug nM-1 | In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate | ChEMBL. | 12270176 |
Occlusions (functional) | = 0 | In vivo antithrombotic activity was measured after intravenous infusion (at 10 microgram/Kg/min) of the compound in rat FeCl3 arterial thrombosis model; 0/6 | ChEMBL. | 9804686 |
Occlusions (functional) | = 4 | In vivo antithrombotic activity was measured after intravenous infusion (at 5 microgram/Kg/min) of the compound in rat FeCl3 arterial thrombosis model; 4/6 | ChEMBL. | 9804686 |
Selectivity ratio (binding) | = 1908 | Ratio of inhibitory constant evaluated against trypsin to that of thrombin (Factor IIa) | ChEMBL. | 14505652 |
Selectivity ratio (binding) | = 1908 | Ratio of inhibitory constant evaluated against trypsin to that of thrombin (Factor IIa) | ChEMBL. | 14505652 |
T max (ADMET) | = 52.5 min | time required for maximum concentration of the compound in dogs at 0.5 mg/kg dose upon oral administration | ChEMBL. | 9804686 |
T1/2 (ADMET) | = 3.18 hr | Half-life of the compound was determined in dog after oral administration at 1 mg/kg | ChEMBL. | 12617893 |
T1/2 (ADMET) | = 199 min | In vivo half life period was calculated at 1 mg/kg in dog | ChEMBL. | 11934589 |
T1/2 (ADMET) | = 231 min | Half-life of the compound in dogs at 0.5 mg/kg dose upon oral administration | ChEMBL. | 9804686 |
Unbound (functional) | = 6 % | Protein binding affinity of the compound was tested in human plasma, expressed as percent unbound (free) | ChEMBL. | 12482415 |
Unbound (functional) | = 6 % | Protein binding affinity of the compound was tested in human plasma, expressed as percent unbound (free) | ChEMBL. | 12482415 |
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.
9 literature references were collected for this gene.