lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cncc(Oc2ccc(S(=O)(=O)C3CCN(c4cncc(C#N)n4)C3)cc2)n1
InChIKey: LFZVRLWPWBBBRW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 136.67 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.45, ALogP 1.85, HBA 10, HBD 0, PSA 145.75, QED 0.58
Compound (SMILES): N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)O)n1
InChIKey: BZMWBJTYANRQJM-AAEUAGOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 246.67 nM (pChEMBL 6.610000133514404)
Descriptors: MW 392.82, ALogP 1.51, HBA 7, HBD 1, PSA 124.25, QED 0.83
Compound (SMILES): N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIKey: HBCIHYQICRYTQT-JSGCOSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.86, ALogP 2.1, HBA 7, HBD 1, PSA 116.05, QED 0.71
Compound (SMILES): CCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)CN1c1cncc(C#N)n1
InChIKey: VECRROHCGLIMPA-DZGCQCFKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.88, ALogP 1.99, HBA 8, HBD 0, PSA 113.25, QED 0.67
Compound (SMILES): N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1
InChIKey: JIIPXHFDKWYAIJ-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.83, ALogP 2.66, HBA 5, HBD 0, PSA 74.06, QED 0.85
Compound (SMILES): N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1
InChIKey: RWGKNIMCLPBXOA-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.81, ALogP 2.05, HBA 6, HBD 0, PSA 86.95, QED 0.84
Compound (SMILES): N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)N2CCOCC2)n1
InChIKey: IWFSRTKTXUHABE-DOTOQJQBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.93, ALogP 1.28, HBA 8, HBD 0, PSA 116.49, QED 0.67
Compound (SMILES): N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)NCC(F)(F)F)n1
InChIKey: HBCIHYQICRYTQT-GXTWGEPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.86, ALogP 2.1, HBA 7, HBD 1, PSA 116.05, QED 0.71
Compound (SMILES): N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1
InChIKey: WUVOZILMFRHSIU-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.81, ALogP 2.05, HBA 6, HBD 0, PSA 86.95, QED 0.84
Compound (SMILES): Cc1nnc([C@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)CN2c2ccnc(C#N)n2)o1
InChIKey: ITYHJMUXLAOIPR-GXTWGEPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 430.88, ALogP 2.49, HBA 9, HBD 0, PSA 125.87, QED 0.61
Compound (SMILES): N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: RTJNJOLYGSHBKN-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 382.37, ALogP 2.42, HBA 6, HBD 0, PSA 86.95, QED 0.81
Compound (SMILES): N#Cc1ncc(C(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: QIQIWXXHYLRMSC-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 450.36, ALogP 3.44, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): N#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: ITZARASZHXVWKQ-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 400.36, ALogP 2.56, HBA 6, HBD 0, PSA 86.95, QED 0.74
Compound (SMILES): N#Cc1ncc(O)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: GSIKROVGIMGOLJ-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1969.38 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.37, ALogP 2.13, HBA 7, HBD 1, PSA 107.18, QED 0.84
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCOCC2)n1
InChIKey: BMJFSGHEKLNUBG-CVEARBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.5, ALogP 2.12, HBA 8, HBD 0, PSA 99.42, QED 0.64
Compound (SMILES): N#Cc1ccnc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCOCC2)n1
InChIKey: ZUSAKMPNICCDBM-SJORKVTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.5, ALogP 2.12, HBA 8, HBD 0, PSA 99.42, QED 0.64
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCC(F)(F)C2)n1
InChIKey: OIZCSCPRHSSCAK-CABCVRRESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.48, ALogP 3.13, HBA 7, HBD 0, PSA 90.19, QED 0.58
Compound (SMILES): N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIKey: SMNXNJWDKXQPPZ-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 383.26, ALogP 2.71, HBA 6, HBD 0, PSA 86.95, QED 0.81
Compound (SMILES): N#Cc1nccc(N2CC[C@@H](S(=O)(=O)c3ccccc3Br)C2)n1
InChIKey: ACONUTHIASJRCE-LLVKDONJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 393.27, ALogP 2.16, HBA 6, HBD 0, PSA 86.95, QED 0.79
Compound (SMILES): N#Cc1nccc(N2CC[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIKey: YNSNKTPCUUPWFB-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.37, ALogP 2.42, HBA 6, HBD 0, PSA 86.95, QED 0.81
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIKey: TUBLHCCHVGDNHR-AAEUAGOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.935 nM (pChEMBL 9.029999732971191)
Descriptors: MW 507.42, ALogP 2.47, HBA 7, HBD 1, PSA 116.05, QED 0.62
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N2CCC2)n1
InChIKey: WWUYFNOCKPGASZ-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 465.46, ALogP 2.02, HBA 7, HBD 0, PSA 107.26, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1)C(F)(F)F
InChIKey: HWGOQDSVHSTDDK-OBJOEFQTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.665 nM (pChEMBL 9.180000305175781)
Descriptors: MW 521.44, ALogP 2.86, HBA 7, HBD 1, PSA 116.05, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIKey: QUQUZIZDCFHIPZ-HOCLYGCPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 481.5, ALogP 2.66, HBA 7, HBD 0, PSA 107.26, QED 0.62
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)O)n1
InChIKey: MWSBPCDGSIWMOI-JQWIXIFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.38, ALogP 1.87, HBA 7, HBD 1, PSA 124.25, QED 0.79
Compound (SMILES): CC(C)NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIKey: OBVOFQOKGLXZGO-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 4.967 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.47, ALogP 2.31, HBA 7, HBD 1, PSA 116.05, QED 0.72
Compound (SMILES): CCNC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIKey: BWLCFQFODQNZAM-JSGCOSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.433 nM (pChEMBL 8.84000015258789)
Descriptors: MW 453.45, ALogP 1.92, HBA 7, HBD 1, PSA 116.05, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIKey: YVIFONZGYDQFBS-JSGCOSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 8.733 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.43, ALogP 1.43, HBA 8, HBD 1, PSA 139.84, QED 0.66
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N2CCC(F)(F)C2)n1
InChIKey: LQXUFIVFQYCICN-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.46, ALogP 2.66, HBA 7, HBD 0, PSA 107.26, QED 0.58
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2ccc(F)cc2)n1
InChIKey: GUURLPWFKJDGNV-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.51, ALogP 3.24, HBA 7, HBD 1, PSA 116.05, QED 0.48
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n1
InChIKey: ZGYITMRLIURKCR-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.883 nM (pChEMBL 9.050000190734863)
Descriptors: MW 490.47, ALogP 1.96, HBA 8, HBD 1, PSA 139.84, QED 0.67
Compound (SMILES): N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccccc4C(F)(F)F)C3)n1)CCC2
InChIKey: QUXQWEHLZLZJSF-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.205 nM (pChEMBL 9.6899995803833)
Descriptors: MW 422.43, ALogP 2.91, HBA 6, HBD 0, PSA 86.95, QED 0.76
Compound (SMILES): Cc1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIKey: HLGOWWVTJCMDPL-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 396.39, ALogP 2.73, HBA 6, HBD 0, PSA 86.95, QED 0.79
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)cc(C(F)(F)F)n1
InChIKey: JFGZIMLYIHSCJA-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 450.36, ALogP 3.44, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): N#Cc1nc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(N)=O)cc(C(F)(F)F)n1
InChIKey: GZKVWUPQAFTZNU-FTNKSUMCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 493.39, ALogP 2.29, HBA 7, HBD 1, PSA 130.04, QED 0.65
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: VKJSNDYSRALBCT-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.335 nM (pChEMBL 9.470000267028809)
Descriptors: MW 434.8, ALogP 3.21, HBA 6, HBD 0, PSA 86.95, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: KBKSCPSJQPIPQL-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.415 nM (pChEMBL 9.380000114440918)
Descriptors: MW 514.96, ALogP 2.82, HBA 8, HBD 0, PSA 93.43, QED 0.61
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: CVFJJOIQBHDVCM-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 557.04, ALogP 3.99, HBA 8, HBD 0, PSA 93.43, QED 0.56
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: DGHLJYVTMZZXAM-IRXDYDNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.355 nM (pChEMBL 9.449999809265137)
Descriptors: MW 541, ALogP 3.36, HBA 8, HBD 0, PSA 93.43, QED 0.58
Compound (SMILES): C[C@H](Oc1ccc(S(=O)(=O)[C@H]2CCN(c3cc(C(F)(F)F)nc(C#N)n3)C2)c(Cl)c1)C(F)(F)F
InChIKey: SHGATAGRSWMLEO-JQWIXIFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 528.86, ALogP 4.4, HBA 7, HBD 0, PSA 96.18, QED 0.53
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: YPPSEJUJIDXPJF-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 482.88, ALogP 3.26, HBA 8, HBD 0, PSA 104.77, QED 0.56
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: XLHJNAUYMFOCEV-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 541, ALogP 3.36, HBA 8, HBD 0, PSA 93.43, QED 0.57
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: NOFFYUSDUSPMFF-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.535 nM (pChEMBL 9.270000457763672)
Descriptors: MW 514.84, ALogP 4.01, HBA 7, HBD 0, PSA 96.18, QED 0.56
Compound (SMILES): COCCOc1ccc(S(=O)(=O)[C@H]2CCN(c3cc(C(F)(F)F)nc(C#N)n3)C2)c(Cl)c1
InChIKey: AIDYHGUASUKWHN-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 490.89, ALogP 3.1, HBA 8, HBD 0, PSA 105.41, QED 0.55
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: KYUCIOSJSFFUAE-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 583.51, ALogP 4.37, HBA 7, HBD 1, PSA 116.05, QED 0.43
Compound (SMILES): CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIKey: UJVPLWXQGKXZSK-CVMIBEPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 578.02, ALogP 4.61, HBA 7, HBD 1, PSA 116.05, QED 0.44
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: NSKMOIAOEPXGGF-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 507.42, ALogP 2.71, HBA 7, HBD 1, PSA 116.05, QED 0.62
Compound (SMILES): N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIKey: TWXIPIUOEDROKP-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 482.88, ALogP 3.26, HBA 8, HBD 0, PSA 104.77, QED 0.56
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIKey: PHWZVFKEDAGKQF-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 584.41, ALogP 4.66, HBA 7, HBD 1, PSA 116.05, QED 0.45
Compound (SMILES): N#Cc1ncc(C(=O)NCC2(c3ccc(Cl)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: NEMROCCFDUYKKK-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 590.03, ALogP 4.53, HBA 7, HBD 1, PSA 116.05, QED 0.43
Compound (SMILES): N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIKey: SYVITFRBDGDFCI-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 560.44, ALogP 4.27, HBA 7, HBD 1, PSA 116.05, QED 0.48
Compound (SMILES): N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: MDXOOENPDHXKAZ-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 559.55, ALogP 3.98, HBA 7, HBD 1, PSA 116.05, QED 0.45
Compound (SMILES): N#Cc1ncc(C(=O)NC2CC2c2ccccc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: ZDTRWLWFWUFTPD-XPQZIERPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 541.56, ALogP 3.71, HBA 7, HBD 1, PSA 116.05, QED 0.51
Compound (SMILES): N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(CC(F)(F)F)C2
InChIKey: IKWPIMWZIQJBJC-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.945 nM (pChEMBL 9.029999732971191)
Descriptors: MW 537.96, ALogP 3.12, HBA 9, HBD 0, PSA 108.01, QED 0.49
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1
InChIKey: BXTQSQJOBBJWIN-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.93, ALogP 2.53, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(OCC(F)(F)F)cc4Cl)C3)n1)CN(CC(F)(F)F)C2
InChIKey: QAFDJHUURHNULZ-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.92, ALogP 3.87, HBA 8, HBD 0, PSA 99.42, QED 0.48
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(N)=O)n1
InChIKey: RJFYTUSXTCXQDV-JQWIXIFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.39, ALogP 1.27, HBA 7, HBD 1, PSA 130.04, QED 0.78
Compound (SMILES): N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIKey: WLCXRSOUPQCAGF-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.121 nM (pChEMBL 8.670000076293945)
Descriptors: MW 473, ALogP 2.34, HBA 8, HBD 0, PSA 93.43, QED 0.67
Compound (SMILES): N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: CGDJUSLEUWJABA-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.202 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.37, ALogP 2.42, HBA 6, HBD 0, PSA 86.95, QED 0.81
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4C(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1
InChIKey: QWXAIQACRDMYIK-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 614.09, ALogP 3.27, HBA 9, HBD 1, PSA 122.53, QED 0.52
Compound (SMILES): CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccc(N3CCN(C(C)(C)C)CC3)cc2Cl)C1)c1ccc(Cl)cc1
InChIKey: NJRGPFBQQZIIIB-XGCAABAXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 684.69, ALogP 5.16, HBA 9, HBD 1, PSA 122.53, QED 0.34
Compound (SMILES): N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(C=O)C2
InChIKey: VAPVHBGRGGNXMY-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 483.94, ALogP 1.71, HBA 9, HBD 0, PSA 125.08, QED 0.5
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIKey: HEHFWXJWHBGBJH-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 491.85, ALogP 2.49, HBA 7, HBD 1, PSA 116.05, QED 0.5
Compound (SMILES): N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CO)n1
InChIKey: NZZCZIGYDUQCSB-NEPJUHHUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.39, ALogP 1.78, HBA 7, HBD 1, PSA 107.18, QED 0.82
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)n1
InChIKey: ZWEOYRVBXPRTAZ-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 598.05, ALogP 2.63, HBA 9, HBD 1, PSA 122.53, QED 0.51
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C2)n1
InChIKey: VQILCSZHCSSPKQ-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.89, ALogP 3.29, HBA 8, HBD 1, PSA 125.28, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: TZQJJABBTMTNCN-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 4.372 nM (pChEMBL 8.359999656677246)
Descriptors: MW 446.96, ALogP 1.81, HBA 8, HBD 0, PSA 93.43, QED 0.7
Compound (SMILES): COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: FFLPPSACUACQCL-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 5.068 nM (pChEMBL 8.289999961853027)
Descriptors: MW 491.02, ALogP 1.82, HBA 9, HBD 0, PSA 102.66, QED 0.57
Compound (SMILES): N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIKey: PMRMGFGVPCOHAE-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 9.114 nM (pChEMBL 8.039999961853027)
Descriptors: MW 473, ALogP 2.34, HBA 8, HBD 0, PSA 93.43, QED 0.67
Compound (SMILES): N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: RXZIQJOIPHZQLP-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 382.37, ALogP 2.42, HBA 6, HBD 0, PSA 86.95, QED 0.81
Compound (SMILES): N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIKey: OSCWGXCDTRPZGU-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 472.01, ALogP 2.94, HBA 7, HBD 0, PSA 80.54, QED 0.68
Compound (SMILES): N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIKey: ZVCWEEOZDQVHGO-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.38, ALogP 3.02, HBA 5, HBD 0, PSA 74.06, QED 0.82
Compound (SMILES): N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIKey: LZILJSDXPDZWNS-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 19.85 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.81, ALogP 2.19, HBA 6, HBD 0, PSA 86.95, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: ABIWWHYULANARF-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.96, ALogP 1.81, HBA 8, HBD 0, PSA 93.43, QED 0.7
Compound (SMILES): COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cncc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: PREKDZFBEYZWOL-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 35.62 nM (pChEMBL 7.449999809265137)
Descriptors: MW 491.02, ALogP 1.82, HBA 9, HBD 0, PSA 102.66, QED 0.57
Compound (SMILES): COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cccc(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: GTDNRKMGRFKGPL-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 39.66 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.03, ALogP 2.43, HBA 8, HBD 0, PSA 89.77, QED 0.59
Compound (SMILES): N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIKey: HWLPHWZXMLSNLA-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.81, ALogP 2.19, HBA 6, HBD 0, PSA 86.95, QED 0.77
Compound (SMILES): COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])c(C#N)n4)C3)c(Cl)c2)CC1
InChIKey: HXPXLGBYPXOPET-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 6857 nM (pChEMBL 5.159999847412109)
Descriptors: MW 535.03, ALogP 2.34, HBA 10, HBD 0, PSA 132.91, QED 0.37
Compound (SMILES): N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIKey: WDAPNXUZRFGREU-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 487.45 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.82, ALogP 2.8, HBA 5, HBD 0, PSA 74.06, QED 0.78
Compound (SMILES): N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIKey: KBRJACZVXGUSOI-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhbition 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.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 508.31, ALogP 3, HBA 7, HBD 1, PSA 116.05, QED 0.66
Compound (SMILES): CN1C/C=C\CNC(=O)Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3F)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: OHYHXYWJFRXNFR-SREVYHEPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 890.07, ALogP 4.87, HBA 10, HBD 2, PSA 170.67, QED 0.23
Compound (SMILES): CN1C/C=C\CCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: UCIHRYYKKPPEQP-CLTKARDFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.13, ALogP 4.99, HBA 5, HBD 2, PSA 100.51, QED 0.43
Compound (SMILES): CN1C/C=C\CN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccc(Cl)cc4)n(c3c2)CC1=O
InChIKey: UEDANJNSPPDNGK-SREVYHEPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 569.13, ALogP 4.94, HBA 5, HBD 1, PSA 91.72, QED 0.44
Compound (SMILES): CN1C/C=C\CCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: MLAQXRRWSYYBIG-CLTKARDFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.64, ALogP 3.93, HBA 6, HBD 2, PSA 113.65, QED 0.49
Compound (SMILES): O=C1Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C\CCN1
InChIKey: FTPUPIQUARNDAE-UPHRSURJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.56, ALogP 5.15, HBA 4, HBD 2, PSA 76.27, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1
InChIKey: JFTKGZRCDQJJDR-IHWYPQMZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 768.94, ALogP 6.12, HBA 9, HBD 2, PSA 156.12, QED 0.12
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1
InChIKey: KXIJOSREPCQZFM-IHWYPQMZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 738.95, ALogP 5.79, HBA 8, HBD 3, PSA 139, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)c1
InChIKey: MUCXXFXMWGXOID-ARJAWSKDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 780.99, ALogP 6.17, HBA 8, HBD 3, PSA 142.08, QED 0.18
Compound (SMILES): O=C1Cn2c(-c3ccc(O)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIKey: DKDSJCPQJCMWQO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.62, ALogP 5.48, HBA 4, HBD 3, PSA 83.36, QED 0.46
Compound (SMILES): COc1ccc(Br)c(COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCCCCCCNC5=O)cc2)c1
InChIKey: GOGFTNBVMZIEKY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 672.66, ALogP 8.13, HBA 5, HBD 2, PSA 81.59, QED 0.22
Compound (SMILES): O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIKey: QOMMRGQGVZCXLK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 731.94, ALogP 7.32, HBA 7, HBD 2, PSA 105.14, QED 0.21
Compound (SMILES): O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C\CCN1
InChIKey: DCGRFSHQZACNDR-UPHRSURJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 729.92, ALogP 7.09, HBA 7, HBD 2, PSA 105.14, QED 0.2