lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)C1
InChIKey: QGJJZKVSBMZTEK-FLXSOZOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 519.07, ALogP 2.52, HBA 6, HBD 1, PSA 110.58, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCSCC3)CC2)CC1
InChIKey: TXZQYFOWNDDLNA-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.08, ALogP 1.84, HBA 7, HBD 1, PSA 110.58, QED 0.61
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCCC3)CC2)CC1
InChIKey: JJAJKLUACCWHMI-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.01, ALogP 1.88, HBA 6, HBD 1, PSA 110.58, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: PRUJHPHYSRMWIO-CTNGQTDRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 606.15, ALogP 2.34, HBA 8, HBD 1, PSA 140.12, QED 0.52
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCNCC3)CC2)CC1
InChIKey: AEOJRHHQTVURBQ-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 506.03, ALogP 0.69, HBA 7, HBD 2, PSA 122.61, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: CCPVQWFBANQIQU-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 548.07, ALogP 0.95, HBA 7, HBD 1, PSA 130.89, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: SISWDIKRMBZTSQ-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.12, ALogP 0.37, HBA 8, HBD 1, PSA 147.96, QED 0.48
Compound (SMILES): COC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: PJARZIOYUJZYBF-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.06, ALogP 1.17, HBA 8, HBD 1, PSA 140.12, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCN(C=O)CC3)CC2)CC1
InChIKey: OISRESOQQBUZJZ-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.04, ALogP 0.56, HBA 7, HBD 1, PSA 130.89, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCN(C(=O)C(F)(F)F)CC3)CC2)CC1
InChIKey: KPNPRIGELYUFEF-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 602.04, ALogP 1.49, HBA 7, HBD 1, PSA 130.89, QED 0.52
Compound (SMILES): CCN1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: PXGFXNCFSDHYOL-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.08, ALogP 1.43, HBA 7, HBD 1, PSA 113.82, QED 0.56
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCC(c4ccccc4)CC3)CC2)CC1
InChIKey: ZTQPXZQLJBXHSO-NOZRDPDXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 581.14, ALogP 3.67, HBA 6, HBD 1, PSA 110.58, QED 0.53
Compound (SMILES): CC1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIKey: PGKCGAVGBPSSHX-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.07, ALogP 2.52, HBA 6, HBD 1, PSA 110.58, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCOCC3)CC2)CC1
InChIKey: UQJUYVACCFABTK-AEFFLSMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.01, ALogP 1.12, HBA 7, HBD 1, PSA 119.81, QED 0.61
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCCCCC3)CC2)CC1
InChIKey: REXWHMYYMFOXOL-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.07, ALogP 2.66, HBA 6, HBD 1, PSA 110.58, QED 0.62
Compound (SMILES): CC1CCCCN1C1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIKey: RUMWRSKIJDSEKX-FLXSOZOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 519.07, ALogP 2.66, HBA 6, HBD 1, PSA 110.58, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: YWMFQKGSABOYLQ-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.03, ALogP 2.41, HBA 6, HBD 1, PSA 110.58, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(Cl)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: VECDKTXRKABUJQ-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 505.04, ALogP 2.27, HBA 6, HBD 1, PSA 110.58, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(N4CCCCC4)CC3)C2)cc1
InChIKey: DRHIHSUTPJOCLL-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.62, ALogP 1.93, HBA 6, HBD 1, PSA 110.58, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3OC(F)(F)F)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: BOLJCSNGTKUPGP-MSOLQXFVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.59, ALogP 2.52, HBA 7, HBD 1, PSA 119.81, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: LMLXIBJIDXADKU-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.59, ALogP 2.64, HBA 6, HBD 1, PSA 110.58, QED 0.6
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIKey: ZIDZIPXWOBLODO-UXHICEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.04, ALogP 2.27, HBA 6, HBD 1, PSA 110.58, QED 0.64
Compound (SMILES): CC1(C)CCCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)C1
InChIKey: KFCZEPFENUKJPX-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.  Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.  Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.  Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).  Z=Benzyloxycarbonyl.  AMC=7-Amino-4-Methyl-Coumarin.  DTT=dithiothreitol.  Final volume: 100 μL.  Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.09, ALogP 2.91, HBA 6, HBD 1, PSA 110.58, QED 0.6
Compound (SMILES): CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(C)=O)CC3)CC2)n1
InChIKey: URZKYHFMOZUGKN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 429.4, ALogP 3.03, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(N)=O)CC3)CC2)n1
InChIKey: SEBCYHBUMNSZTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.38, ALogP 2.56, HBA 6, HBD 3, PSA 99.41, QED 0.6
Compound (SMILES): CCNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(C)=O)CC3)CC2)n1
InChIKey: NTEASVXKHYIMOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.42, ALogP 3.42, HBA 6, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)N4CCOCC4)CC3)CC2)n1
InChIKey: AXVHZOULLRVZMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.48, ALogP 2.94, HBA 7, HBD 2, PSA 85.86, QED 0.58
Compound (SMILES): CCNC(=O)NC1CCC(CCN2CCN(c3nc(NC)nc(Cl)c3Cl)CC2)CC1
InChIKey: WTAMPQCWYMBLRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 458.44, ALogP 3.22, HBA 6, HBD 3, PSA 85.42, QED 0.54
Compound (SMILES): CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(CCC(N)=O)CC3)CC2)n1
InChIKey: SBHRHPDWHIVMGX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 443.42, ALogP 3.41, HBA 6, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)N(C)C)CC3)CC2)n1
InChIKey: HLQCCYMMQYUZFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Binding Assay: Binding assays were carried out on rat recombinant D3 receptors (Perkin-Elmer, Cat. No. 6110139) expressed in Sf9 cells using [3H]spiperone (0.44-1.49 nM) as ligand and haloperidol (10 μM) for determination of non-specific binding. The assay was performed according to the supplier's assay protocol (Cat. No.: 3110139).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.44, ALogP 3.17, HBA 6, HBD 2, PSA 76.63, QED 0.64
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(C3CCNC3)cc2)n1
InChIKey: SVHDGVHSKWSPJW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 268.36, ALogP 2.91, HBA 4, HBD 2, PSA 49.84, QED 0.9
Compound (SMILES): FC(F)(F)C(Nc1ccc(C2CCNC2)cc1)c1ccc(Br)cn1
InChIKey: HWEROTVBSIYPHR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 4285.7 nM (pChEMBL 5.369999885559082)
Descriptors: MW 400.24, ALogP 4.64, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): FC(F)(F)C(Nc1ccc(CCC2CCNC2)cc1)c1ccc(Cl)cc1
InChIKey: CFMRPOMTQYDAMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.86, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): FC(F)(F)C(Nc1ccc(CCC2CCCNC2)cc1)c1ccc(Cl)cc1
InChIKey: BEOYESMOQLVWGJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 122.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.88, ALogP 5.99, HBA 2, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): Clc1ccc(Nc2ccc(C3CNCCO3)cc2)nc1
InChIKey: XCLVNFLUYALMIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 289.77, ALogP 3.14, HBA 4, HBD 2, PSA 46.18, QED 0.91
Compound (SMILES): Clc1cnc(Nc2ccc(C3CNCCO3)cc2)nc1
InChIKey: BCNVOCHGDPAXIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Brc1cnc(Nc2ccc(C3CNCCO3)cc2)nc1
InChIKey: XPBMKYOLDUOZRL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.21, ALogP 2.64, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Clc1ccc(Nc2ccc(C3CNCCO3)cc2)cc1
InChIKey: HJDKBHYQMOIPDU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 288.78, ALogP 3.74, HBA 3, HBD 2, PSA 33.29, QED 0.9
Compound (SMILES): Clc1ccc(CNc2ccc(C3CNCCO3)cc2)cc1
InChIKey: MZNWUFAPGQBGDB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 302.81, ALogP 3.61, HBA 3, HBD 2, PSA 33.29, QED 0.9
Compound (SMILES): Brc1ccc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: AQHSBQXKHQIYAO-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.22, ALogP 3.25, HBA 4, HBD 2, PSA 46.18, QED 0.9
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(C3CNCCO3)cc2)nc1
InChIKey: ICJRJBTWDCPIOM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 323.32, ALogP 3.5, HBA 4, HBD 2, PSA 46.18, QED 0.91
Compound (SMILES): COc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: IPMGLZCAOWULDV-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 286.33, ALogP 1.89, HBA 6, HBD 2, PSA 68.3, QED 0.89
Compound (SMILES): c1ccc(CCNc2ccc([C@H]3CNCCO3)cc2)cc1
InChIKey: OJUOIAQLCSKDSP-GOSISDBHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.39, ALogP 3, HBA 3, HBD 2, PSA 33.29, QED 0.88