lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1nc(Cl)ccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: SZGSESOGCGRDPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.58, ALogP 4.41, HBA 5, HBD 0, PSA 74.49, QED 0.33
Compound (SMILES): COC(=O)c1nc(C)ccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: MSLZKSZEWHVJNL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.21, ALogP 3.94, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(C)n1
InChIKey: IBCVUINWJJTLPH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.2, ALogP 4.46, HBA 3, HBD 0, PSA 31.35, QED 0.76
Compound (SMILES): CCc1nc(C)ccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: SLDGSMIYRXXOBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.22, ALogP 4.72, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Clc1ccc(OCCOc2cccnc2Br)c(Cl)c1
InChIKey: SYWYYWJFZNNLPS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.04, ALogP 4.61, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: FEOXDFKSJXVOAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.25, ALogP 1.46, HBA 7, HBD 1, PSA 87.17, QED 0.56
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: DMKJPAYMGBCNOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.31, ALogP 2.33, HBA 7, HBD 1, PSA 87.17, QED 0.62
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: RWFVLGJFYKITLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 344.38, ALogP 3.16, HBA 7, HBD 1, PSA 87.17, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SFBLPDYRMGKGLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.41, ALogP 3.55, HBA 7, HBD 1, PSA 87.17, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: JCTPGWIOTVQRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.4, ALogP 3.53, HBA 8, HBD 2, PSA 111.51, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: ICGBCZUFVWBFGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.46, ALogP 4.4, HBA 8, HBD 2, PSA 111.51, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OGKVNXXLANFINB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 493.53, ALogP 5.23, HBA 8, HBD 2, PSA 111.51, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZMRKZXCDAWJGSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.55, ALogP 5.62, HBA 8, HBD 2, PSA 111.51, QED 0.28
Compound (SMILES): Cn1cc2nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: BVFLIOSLDNOXBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): Cn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JGOMPASXQKCRSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1ncc2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: JMHRTCFPAQIVHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cnn(CCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: SLRFMWZADWPTCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cnn(CCCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: XVPZIZMCZVRQNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(C)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: IORKPLVQKDZOMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21
InChIKey: ZAVIFQMSACOIGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: PCKMSZPDNZRROL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: WITHCVZZZSWRQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: YNPWLGCKDUFABF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: ZAZPRMLVZGANMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: DVVJRAYQCKIHRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: MTHYDGIDFZWZRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: CZFJGXTZYVGVHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1
InChIKey: QSRHFDVVIAWOBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: RAZBLCNSYCEXMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: XWFPABOZDIPVNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1ncc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3c21
InChIKey: PVBJDBLCPLGLCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1ncc2nc(N3CCOCC3)n3nc(-c4ccco4)nc3c21
InChIKey: IBTVWJBTRQGRMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CN1CCN(c2nc3cnn(C)c3c3nc(-c4ccco4)nn23)CC1
InChIKey: DGFOJUXGIXXUMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1ncc2nc(N3CCN(c4ccccc4)CC3)n3nc(-c4ccco4)nc3c21
InChIKey: TUNDWJHORKLNNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 2.6, HBA 9, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: PTSASYUIHCGRFT-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using carboxyfluorescein-labeled peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2ccccc21
InChIKey: GEHFMOURDWWNQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.4, ALogP 2.88, HBA 4, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QZEILJFOMBSNNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.84, ALogP 3.54, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: BZPJQAGUAPIWBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.84, ALogP 3.54, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: ALVVXSSFOOYRDP-UHFFFAOYSA-N
Target: Frequenin-2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VWX8
Assay: Binding affinity to drosophila NCS1 expressed in Escherichia coli BL21 (DE3) by fluorescence emission assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.46, ALogP 3.81, HBA 4, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2cccc(Cl)c21
InChIKey: KBZSFWLURQFJSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: JQQPIOIJGXIPLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: WKYMGPHLAUGKGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: NUEOXSIDDNCRSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.44, ALogP 3.42, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WAIVAUWOHYEOFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.88, ALogP 4.07, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: LLYYMSFSWPNTPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.88, ALogP 4.07, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: JSGWOFUTVMOIQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CCN1CCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: WNKODICAVUIHQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.46, ALogP 3.81, HBA 4, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(CCN1CCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: KRKONNGCDXPUEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCCC1
InChIKey: QWXWNGLHZBXGGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.49, ALogP 3.82, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3ccccc32)CC1
InChIKey: CIVPMIGRKOYJCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.51, ALogP 2.96, HBA 5, HBD 1, PSA 38.82, QED 0.9
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc(Cl)ccc32)CC1
InChIKey: LDTUHBBEUPFGII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.95, ALogP 3.61, HBA 5, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1
InChIKey: NKDXKDSKOXRNRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.53, ALogP 2.97, HBA 6, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1
InChIKey: RWHFFGWWHGLRHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.5, ALogP 2.87, HBA 7, HBD 1, PSA 81.96, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: CQKHENXHLAUMBH-JKNOJPNLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.31, ALogP 0.31, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-QZKOUSHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-KAOXEZKKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: UQYNRUGJGAGAFC-QVMZXLCESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.45, ALogP -2.9, HBA 13, HBD 7, PSA 208.74, QED 0.2
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C(O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): C1=CCN(CCc2ccccc2)CC1
InChIKey: YIOOFSFSYIFVGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 187.29, ALogP 2.49, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): Fc1ccc(CCN2CC=CCC2)cc1
InChIKey: RFGSGIYDYZAVKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 205.28, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(CCN2CC=CCC2)cc1
InChIKey: PATARMBKZNQOFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C1=CCN(CCCc2ccccc2)CC1
InChIKey: WOKZGPAOFQHBRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 201.31, ALogP 2.88, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Clc1ccc(CCN2CC=CCC2)c(Cl)c1
InChIKey: QUOQRHUEAFIBQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.18, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CC=CCC2)cc1
InChIKey: YDIVKRNESAIBHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 232.28, ALogP 2.4, HBA 3, HBD 0, PSA 46.38, QED 0.45
Compound (SMILES): Clc1ccc(OCCCN2CC=CCC2)c(Cl)c1
InChIKey: BDBKTQWAORGGJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate after 60 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.2, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccccc1
InChIKey: OFYSUSJBNSNQTH-KRWDZBQOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(F)cc1
InChIKey: FHBSEAZXOOCQCK-INIZCTEOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 423.49, ALogP 3.72, HBA 6, HBD 1, PSA 84.15, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(F)cc1
InChIKey: FHBSEAZXOOCQCK-MRXNPFEDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.49, ALogP 3.72, HBA 6, HBD 1, PSA 84.15, QED 0.62
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1
InChIKey: UQKBIHMOZPTCPX-INIZCTEOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.95, ALogP 4.23, HBA 6, HBD 1, PSA 84.15, QED 0.59
Compound (SMILES): CC(C)C(NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1
InChIKey: CFBPGZPEYBPNJG-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468, ALogP 4.87, HBA 6, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: ZKHDHRQXGNKJKR-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 475.93, ALogP 4.48, HBA 6, HBD 1, PSA 84.15, QED 0.52
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: NQQTZHAMXOGMOP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.92, ALogP 4.77, HBA 6, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YKQYCTMUTTZAIB-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.02, ALogP 5.26, HBA 6, HBD 1, PSA 84.15, QED 0.35
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DPRFPOZXBILEPD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.46, ALogP 5.91, HBA 6, HBD 1, PSA 84.15, QED 0.3
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccccc1)c1ccncc1
InChIKey: LJEOYPIQQKOZCH-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.56, ALogP 4, HBA 7, HBD 1, PSA 97.04, QED 0.42
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccncc1)c1ccc(F)cc1
InChIKey: NNKMOTYRUOEJOI-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 486.55, ALogP 4.14, HBA 7, HBD 1, PSA 97.04, QED 0.4
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: SSEVPXILORUTJD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.01, ALogP 4.66, HBA 7, HBD 1, PSA 97.04, QED 0.37
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1cccnc1
InChIKey: GDVDZXKLBLBAPS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 503.01, ALogP 4.66, HBA 7, HBD 1, PSA 97.04, QED 0.37
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: KDGUPYLLLHYBFC-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.01, ALogP 4.66, HBA 7, HBD 1, PSA 97.04, QED 0.37
Compound (SMILES): CC(NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)(c1ccncc1)c1ccc(Cl)cc1
InChIKey: CDGPUBQSFXOFCY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.03, ALogP 4.83, HBA 7, HBD 1, PSA 97.04, QED 0.36
Compound (SMILES): Cc1cc(C(NC(=O)CCN2CCC(c3nc(-c4ccccn4)no3)CC2)c2ccc(Cl)cc2)ccn1
InChIKey: WDVRNXPNGTXYIW-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.03, ALogP 4.96, HBA 7, HBD 1, PSA 97.04, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: RNVXFOXQUPCBCD-QQMNAOGKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.93, ALogP 5.32, HBA 2, HBD 2, PSA 55.12, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: CIFSZHDTDTZTCK-MHPIHPPYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.04, ALogP 5.21, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: YWOQSBVWBDQIDN-SYZSWVGQSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.98, ALogP 5.95, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: PTNCJTBBANMOLZ-AXFKQKATSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.09, ALogP 5.85, HBA 3, HBD 3, PSA 84.22, QED 0.34
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: DOKSCYFGEKEGCR-NCMGMYTPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.91, ALogP 5.56, HBA 2, HBD 2, PSA 55.12, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: CWSAJTLFSLVVTF-NVQCTNQPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.02, ALogP 5.46, HBA 3, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: SYJKZXQWLHDTBT-NCMGMYTPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.9, ALogP 5.86, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: JZLGUOKBQBXEDW-NVQCTNQPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 532.01, ALogP 5.75, HBA 3, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: UWHCYKNZKFNFQV-RZUYQHNOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.99, ALogP 5.74, HBA 3, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: BDTZGVGKDZTCTN-XBJAUQGGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.1, ALogP 5.63, HBA 4, HBD 3, PSA 97.11, QED 0.26
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: IPLXCIRQVVHWMQ-BNELOFJXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.02, ALogP 6.05, HBA 3, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)cc(C)n1
InChIKey: WZPHRUSZJWVCIM-XBJAUQGGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.04, ALogP 6.36, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: ZCFATTWFYKFQGO-SFHVURJKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.48, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ZCKRXPGKUHMBHL-KRWDZBQOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.92, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: UOVRVGWUOPAARV-KRWDZBQOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.38, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: LFLXJKHBKXYLAD-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.98, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: LFLXJKHBKXYLAD-XMMPIXPASA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.98, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: HFGYUSWPDIQUCY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 406.9, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: HCBGHLFVHFXNAF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.89, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UEHHCHVFURMJAS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 467.44, ALogP 6.47, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccncc1)c1ccc(F)cc1
InChIKey: QEESXTDTHBXCMC-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.53, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: OHCYMWMINBEKJI-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.98, ALogP 5.21, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CC(NC(=O)CCN1CCC(c2ccccc2)CC1)(c1ccncc1)c1ccc(Cl)cc1
InChIKey: ZYPYRTNKOSHLCU-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.01, ALogP 5.38, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cc1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)ccn1
InChIKey: NBCDNJZNVVYLHH-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.01, ALogP 5.52, HBA 3, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): Cc1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cc(C)n1
InChIKey: WKPRQZZHHYYABO-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.04, ALogP 5.83, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Cn1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cn1
InChIKey: QOCYFWBUTVFXBJ-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.99, ALogP 4.55, HBA 4, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): CC(NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: LOEFXBVNFMJELM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.58, ALogP 5.8, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): OC(CNCCc1ccccc1)CN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: RGNGAHRYCKRXAC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of mitotic kinesin Eg5 in human transformed WI38VA13 cells assessed as inhibition of microtubule-activated ATPase activity
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.97, ALogP 5.14, HBA 4, HBD 2, PSA 35.5, QED 0.53