lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIKey: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.38, ALogP 0.94, HBA 5, HBD 3, PSA 120.93, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIKey: WGTNOJQCRQOJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.41, ALogP 1.54, HBA 4, HBD 1, PSA 89.7, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2)cc1
InChIKey: VUKZKNAWALGCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 332.38, ALogP 1.24, HBA 4, HBD 2, PSA 100.7, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: FNPLXMFGUKXYIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: QJELURSUJAZKKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.41, ALogP 1.94, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1
InChIKey: BOAVHKBRXIXQKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.38, ALogP 1.63, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: UVLCSZMJFKEEJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.38, ALogP 1.93, HBA 3, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIKey: MNFNLHWFXSXVRM-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.43, ALogP 3.99, HBA 8, HBD 0, PSA 58.04, QED 0.56
Compound (SMILES): Cc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIKey: WDNNGANTDITWSR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.45, ALogP 3.28, HBA 8, HBD 0, PSA 58.04, QED 0.67
Compound (SMILES): FCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIKey: CUBGJWXDIQEMAV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.45, ALogP 3.44, HBA 8, HBD 0, PSA 58.04, QED 0.61
Compound (SMILES): FC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIKey: BWDQNSFITDYIRC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.44, ALogP 3.91, HBA 8, HBD 0, PSA 58.04, QED 0.58
Compound (SMILES): CCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1
InChIKey: PLPPLEOZEGMVKB-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.54, ALogP 3.26, HBA 7, HBD 0, PSA 44.62, QED 0.82
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(CCF)cc34)CC2)S1
InChIKey: UOPVCDBELHDBLY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.53, ALogP 3.21, HBA 7, HBD 0, PSA 44.62, QED 0.82
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1
InChIKey: CCXCUJOBJWILJV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.52, ALogP 3.5, HBA 7, HBD 0, PSA 44.62, QED 0.79
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1
InChIKey: GFFCPACLFKCZTI-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.49, ALogP 4.35, HBA 7, HBD 0, PSA 44.62, QED 0.64
Compound (SMILES): N=C(N)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3C3CCCN32)cc1
InChIKey: QKVYJJDWLBNNSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.47, ALogP 2.29, HBA 4, HBD 2, PSA 90.49, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCCN32)cc1
InChIKey: GJYCQHGTXMVIBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Oc1ccccc1CNc1ncccc1-c1ncccn1
InChIKey: MMKQRQTVUOSSBU-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Pro-caspase-6 (unknown origin)
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.31, ALogP 2.86, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1
InChIKey: YTVDOVJPKJLMHL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Pro-caspase-6 (unknown origin)
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1C(F)(F)F
InChIKey: KJEUORQIESDSSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC using CENTA as substrate by spectrometry based Lineweaver-Burk plot analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 351.07
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3ccc(CNc4cccc(C(N)=O)c4)o3)cc2)cc1
InChIKey: COECEFCELPNCMV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 409.45, ALogP 5.32, HBA 5, HBD 2, PSA 101.28, QED 0.43
Compound (SMILES): COc1cc(CNCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC
InChIKey: VVXSSFBSPOUNMV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.42, ALogP 5.28, HBA 5, HBD 1, PSA 52.86, QED 0.54
Compound (SMILES): COc1cc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIKey: LENNSQATENOTQD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.86, ALogP 4.92, HBA 5, HBD 1, PSA 52.86, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CNCc3cc(OC)c(OC)c(OC)c3)o2)cc1Cl
InChIKey: UQZCSJXFXNWNJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.89, ALogP 4.92, HBA 6, HBD 1, PSA 62.09, QED 0.53
Compound (SMILES): COc1cc(CNCc2ccc(Oc3ccc(C#N)cc3)cc2)cc(OC)c1OC
InChIKey: IWYMXJGKERHRNT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.47, ALogP 4.67, HBA 6, HBD 1, PSA 72.74, QED 0.56
Compound (SMILES): COc1cc(CNCc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: GMTODAIYPYVYAU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of Cav3.1 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 360.84, ALogP 4.14, HBA 4, HBD 2, PSA 55.51, QED 0.66
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(C)C
InChIKey: OHJNVCRTTHMUEQ-ZDMHAGRFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.65, ALogP 0.99, HBA 6, HBD 5, PSA 154.73, QED 0.31
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CC(C)C)NC1=O)C(C)C)C(C)C
InChIKey: KSTMADKITGLTFU-JITZIFCZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 3231 nM (pChEMBL 5.489999771118164)
Descriptors: MW 523.68, ALogP 1.38, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C
InChIKey: LHVRUFBXYPKJRT-RTLWUEHFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 743.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 557.69, ALogP 1.58, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C(F)(F)F)c2)NC1=O)C(C)C)C(C)C
InChIKey: RVOGDTZMTAPZGJ-SFRXAYEZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 7575 nM (pChEMBL 5.119999885559082)
Descriptors: MW 625.69, ALogP 2.6, HBA 6, HBD 5, PSA 154.73, QED 0.27
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2F)NC1=O)C(C)C)C(C)C
InChIKey: CUQABLPYNDUVHK-NUAOEIINSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 906.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 575.68, ALogP 1.72, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C)C(C)C
InChIKey: DEOHYOHTKIBCNN-SFRXAYEZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 591.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 575.68, ALogP 1.72, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cc(F)cc(F)c2)NC1=O)C(C)C)C(C)C
InChIKey: UNSRKSZVYMUKBR-AAYXZSLCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 951.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 593.67, ALogP 1.85, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2Cl)NC1=O)C(C)C)C(C)C
InChIKey: AFWAZXTYYMCYAV-NUAOEIINSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 592.14, ALogP 2.23, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(Cl)c2)NC1=O)C(C)C)C(C)C
InChIKey: FJKALIRERNSALE-SFRXAYEZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 963.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 592.14, ALogP 2.23, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(Cl)cc2)NC1=O)C(C)C)C(C)C
InChIKey: MBXAHCWNBNDZIS-ZKBJIUBKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 592.14, ALogP 2.23, HBA 6, HBD 5, PSA 154.73, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C)c2)NC1=O)C(C)C)C(C)C
InChIKey: KXCMUXAHOZNTBV-ROMLSKBLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 571.72, ALogP 1.88, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C)cc2)NC1=O)C(C)C)C(C)C
InChIKey: JBBMUWWYYVQQMA-MQZYGSFXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 571.72, ALogP 1.88, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(C)C
InChIKey: UMKQTKONXFVMIV-SPZRSADBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 170.52, QED 0.24
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIKey: HJMHHSCOKJPSPN-OMZSPBFWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 949.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 557.69, ALogP 1.58, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2)NC1=O)C(C)C
InChIKey: XMRIGVZOBXARSW-ZRZXSQDLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 605.74, ALogP 2.16, HBA 6, HBD 5, PSA 154.73, QED 0.26
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
InChIKey: BQKHZOWMZYIESU-LUKZPVAESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: Ki = 385.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 644.77, ALogP 2.64, HBA 6, HBD 6, PSA 170.52, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
InChIKey: JYBLRFDZVBZKOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.52, ALogP 2.68, HBA 8, HBD 0, PSA 63.72, QED 0.46
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CGJFUPKHNBCZFP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.39, ALogP 3.79, HBA 8, HBD 0, PSA 71.56, QED 0.37
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: YMUDLHBKUTXRGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.42, ALogP 4.18, HBA 8, HBD 0, PSA 71.56, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CUAINFDJRFUIDT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.36, ALogP 3.4, HBA 8, HBD 0, PSA 71.56, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
InChIKey: UHYDZQALANMGBP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.5, ALogP 2.1, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: HMVJSLZLZZJKHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.35, ALogP 3.59, HBA 7, HBD 0, PSA 54.49, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: ILRFVZOWNPFKOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.38, ALogP 3.98, HBA 7, HBD 0, PSA 54.49, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: XEJNCXFNKSUHHY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.41, ALogP 4.37, HBA 7, HBD 0, PSA 54.49, QED 0.38
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GNYXNORIRVJTAO-VQIWEWKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.59, ALogP 4.68, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1
InChIKey: FDNVARBCVAIKSE-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 392.54, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1)c1ccccc1
InChIKey: MTYYLZNJETVGMC-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.57, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccc(F)c(F)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: PHOLQTOCUNZALP-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.54, ALogP 4.71, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: AHMIMHSFVOEQKB-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.56, ALogP 4.43, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(C)=O)CC1)c1ccccc1
InChIKey: SBNKCVOCOIYOEI-HHHXNRCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.62, ALogP 4.86, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(C)=O)CC1
InChIKey: QKEIFVMOIGKPFP-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.6, ALogP 4.61, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: SMAWFPGDIFNKKB-VQIWEWKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.59, ALogP 4.47, HBA 3, HBD 1, PSA 49.57, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BGBWEUHFETUXPO-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.45, ALogP 5.74, HBA 3, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(OC)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BLUAULCZMUXBHI-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.03, ALogP 5.09, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): Cn1nc(O)c(=O)[nH]c1=O
InChIKey: CNSXWOCNVXNZNZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 143.1, ALogP -1.83, HBA 5, HBD 2, PSA 87.98, QED 0.45
Compound (SMILES): CC(C)CCn1nc(O)c(=O)[nH]c1=O
InChIKey: WZZUHRYNAALOOE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 199.21, ALogP -0.32, HBA 5, HBD 2, PSA 87.98, QED 0.7
Compound (SMILES): CC(C)(C)CCn1nc(O)c(=O)[nH]c1=O
InChIKey: DXXZTSQGZURJJN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.24, ALogP 0.07, HBA 5, HBD 2, PSA 87.98, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccccc2)nc1O
InChIKey: ABZSUWJEIJKDJR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP -0.37, HBA 5, HBD 2, PSA 87.98, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)nc1O
InChIKey: VEUFSNSHVIITJE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 219.2, ALogP -0.31, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2)nc1O
InChIKey: IYFCASTUNCGVQJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 233.23, ALogP -0.12, HBA 5, HBD 2, PSA 87.98, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n(CCCc2ccccc2)nc1O
InChIKey: AFZTWLMBURQCEB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 247.25, ALogP 0.27, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccc3ccccc3c2)nc1O
InChIKey: BUVVOWPZHFKHNK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 269.26, ALogP 0.84, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(Cc2cccc3ccccc23)nc1O
InChIKey: DNIURSGRFSKVEF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.26, ALogP 0.84, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc3ccccc23)nc1O
InChIKey: YKGMBYXABVNRBZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.29, ALogP 1.03, HBA 5, HBD 2, PSA 87.98, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccn2)nc1O
InChIKey: DIYWXPZODYIZLJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 234.22, ALogP -0.73, HBA 6, HBD 2, PSA 100.87, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(CCn2cccn2)nc1O
InChIKey: VIODUIIIMLVXNB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 223.19, ALogP -1.47, HBA 7, HBD 2, PSA 105.8, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n(CCn2cnc3ccccc32)nc1O
InChIKey: PKUFOWPWURPDAE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.25, ALogP -0.31, HBA 7, HBD 2, PSA 105.8, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCn2ccc3cccnc32)nc1O
InChIKey: URYYPMNVNMBBJN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.25, ALogP -0.31, HBA 7, HBD 2, PSA 105.8, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2Cl)nc1O
InChIKey: NUAPWTCTHSYDCT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.67, ALogP 0.53, HBA 5, HBD 2, PSA 87.98, QED 0.85
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(Cl)c2)nc1O
InChIKey: ICZHAIHQUGBMCM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 267.67, ALogP 0.53, HBA 5, HBD 2, PSA 87.98, QED 0.85
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(Cl)cc2)nc1O
InChIKey: MUCACKKEJRKRBG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 267.67, ALogP 0.53, HBA 5, HBD 2, PSA 87.98, QED 0.85
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2F)nc1O
InChIKey: JDNFPNLOARNYPO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.22, ALogP 0.02, HBA 5, HBD 2, PSA 87.98, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(F)c2)nc1O
InChIKey: ASIKUSSKCRFBKC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.22, ALogP 0.02, HBA 5, HBD 2, PSA 87.98, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(F)cc2)nc1O
InChIKey: KTIWGVJMSYYSIS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 251.22, ALogP 0.02, HBA 5, HBD 2, PSA 87.98, QED 0.8
Compound (SMILES): Cc1ccccc1CCn1nc(O)c(=O)[nH]c1=O
InChIKey: HJYQKYBNZIVPKM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): Cc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1
InChIKey: RRZQDCABUJVEJJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): Cc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1
InChIKey: LDUUJPGOLSYLJZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(C(F)(F)F)c2)nc1O
InChIKey: QIRLDCUTLAYUPK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.22, ALogP 0.9, HBA 5, HBD 2, PSA 87.98, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(C(F)(F)F)cc2)nc1O
InChIKey: LYQFMMLJFDMKCI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.22, ALogP 0.9, HBA 5, HBD 2, PSA 87.98, QED 0.88
Compound (SMILES): COc1ccccc1CCn1nc(O)c(=O)[nH]c1=O
InChIKey: YXOSTLAVOGHKTR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): COc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1
InChIKey: MJSHZASASKWUBV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): COc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1
InChIKey: DUQTWXDVDOGMRC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2O)nc1O
InChIKey: VDZXOEURMDIDAM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(O)c2)nc1O
InChIKey: KSJRGIGUGWMMBD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(O)cc2)nc1O
InChIKey: OYDQAHODYSAGRS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(Oc3ccccc3)c2)nc1O
InChIKey: SBNXOZWDXBPGOS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.21, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(Oc3ccccc3)cc2)nc1O
InChIKey: SQBKXZCXQGBSDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.21, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3)cc2)nc1O
InChIKey: DJMUHYRXTADHBS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.33, ALogP 1.55, HBA 5, HBD 2, PSA 87.98, QED 0.77
Compound (SMILES): CC(Cn1nc(O)c(=O)[nH]c1=O)c1ccccc1
InChIKey: BLWJZMKRMUBKMG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 247.25, ALogP 0.44, HBA 5, HBD 2, PSA 87.98, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(CC(F)(F)c2ccccc2)nc1O
InChIKey: BIISEZMDGZUJAP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.21, ALogP 0.43, HBA 5, HBD 2, PSA 87.98, QED 0.85
Compound (SMILES): O=C(Cn1nc(O)c(=O)[nH]c1=O)c1ccccc1
InChIKey: GBKJBLSNEGIWJA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 247.21, ALogP -0.48, HBA 6, HBD 2, PSA 105.05, QED 0.71