lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIKey: XOYWIWVXJJPLGN-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.64, ALogP 5.89, HBA 5, HBD 0, PSA 37.83, QED 0.28
Compound (SMILES): CCCCN(CCCC)CCOc1cc(-c2ccc(OCCC)cc2)nc2ccccc12
InChIKey: LPSHCKVJMMZGEB-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.62, ALogP 6.97, HBA 4, HBD 0, PSA 34.59, QED 0.27
Compound (SMILES): CCCOc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1
InChIKey: WTMYSOIUNVSKQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.79, ALogP 5.04, HBA 3, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc2ccc(Cl)cc12
InChIKey: HAONBXMADPYEGS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.71, ALogP 5.15, HBA 3, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIKey: UCPDXZVVNONBHY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.7, ALogP 4.39, HBA 2, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1
InChIKey: JYXFXXNOTATROZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.74, ALogP 4.56, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIKey: XVIFPTBPCBLOLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.54, ALogP 4.65, HBA 6, HBD 2, PSA 95.12, QED 0.43
Compound (SMILES): COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OCc3ccccc3)c(OC)c2)c1
InChIKey: QLJKHAKGUWWIDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 488.54, ALogP 4.65, HBA 6, HBD 2, PSA 95.12, QED 0.43
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIKey: OZNNLTHUCONJHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.57, ALogP 4.66, HBA 7, HBD 2, PSA 104.35, QED 0.38
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIKey: NDXDVNJTRHPUCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.52, ALogP 4.37, HBA 7, HBD 2, PSA 104.35, QED 0.44
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCCSC)ccc1OCc1ccccc1
InChIKey: ZDVOGXVGNFDBRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.54, ALogP 3.81, HBA 6, HBD 2, PSA 85.89, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: DLTCYGRXJYROPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 382.42, ALogP 3.08, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: QPOODWXMDCGXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.45, ALogP 3.63, HBA 5, HBD 2, PSA 85.89, QED 0.51
Compound (SMILES): CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: AKUMEQZHMQCUCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.5, ALogP 4.25, HBA 5, HBD 2, PSA 85.89, QED 0.46
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)ccc1OCc1ccccc1
InChIKey: QSVTXGMGDFRDHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.41, ALogP 4.01, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1
InChIKey: SSAXTTOUPTXUBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.39, ALogP 4, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)cc1
InChIKey: BDLDWINBPRHBMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.42, ALogP 3.46, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1
InChIKey: HAPUWEPEWAKNMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.51, ALogP 4.52, HBA 5, HBD 2, PSA 85.89, QED 0.36
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIKey: MCDKOGIRLISIEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.89, ALogP 4.53, HBA 4, HBD 2, PSA 76.66, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIKey: KNFVETGXHZPMRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 465.33, ALogP 4.77, HBA 5, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: LKPAOLJJSTXDIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (78 to 508)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.47, ALogP 3.23, HBA 6, HBD 2, PSA 109.25, QED 0.67
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCS(=O)(=O)C3)cc1
InChIKey: QCABDBWIJNIZOA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.47, ALogP 2.99, HBA 6, HBD 2, PSA 109.25, QED 0.67
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CC3)cc1
InChIKey: WWLNSUCLBXSBOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.44, ALogP 2.84, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)CC3)cc1
InChIKey: OWWQEDDZRXCMRH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.47, ALogP 2.99, HBA 6, HBD 2, PSA 109.25, QED 0.67
Compound (SMILES): NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: JOQWKVDUCXMMFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 2.63, HBA 6, HBD 2, PSA 115.04, QED 0.67
Compound (SMILES): CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: PJLUIWAYISIHHO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.51, ALogP 2.9, HBA 6, HBD 2, PSA 101.05, QED 0.66
Compound (SMILES): CCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: SNGBOYNSHPJXDH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 450.56, ALogP 3.68, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): CCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: ZTZYWJBULLPCBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (78 to 508)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.59, ALogP 4.07, HBA 6, HBD 2, PSA 101.05, QED 0.49
Compound (SMILES): CC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: PHVOMNRWHQKFKN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 464.59, ALogP 3.92, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: IHIZFBWFXODXJS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.59, ALogP 4.06, HBA 6, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: JETOXSSXLNZTNO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 478.62, ALogP 4.31, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1)Nc1ccccc1
InChIKey: PAOZSXNZIQPPTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.58, ALogP 4.79, HBA 6, HBD 2, PSA 101.05, QED 0.41
Compound (SMILES): CN(C)C(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: BRRIDTVUFHCNDN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.54, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: OIVKBRUUWKWCSL-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.39, ALogP 2.98, HBA 2, HBD 3, PSA 53.16, QED 0.8
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2=C1NC(=O)NC2c1ccccc1C
InChIKey: UXXWJZIPQGKJNW-GZTJUZNOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.45, ALogP 3.6, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: XMOQGWZLFBHATR-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.28, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2F)C(c2ccccc2F)N1
InChIKey: PCXZWYXQTPSKMF-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.37, ALogP 3.26, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1NC(=O)NC2c1ccccc1OC
InChIKey: DXATVGLTSADZAU-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 377.44, ALogP 3, HBA 4, HBD 3, PSA 71.62, QED 0.77
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2cccc([N+](=O)[O-])c2)C(c2cccc([N+](=O)[O-])c2)N1
InChIKey: JAKNUHQZRLDCRU-VGOFMYFVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 407.39, ALogP 2.8, HBA 6, HBD 3, PSA 139.44, QED 0.53
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIKey: AQMJEBNVIIWPNU-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.18, ALogP 4.51, HBA 2, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2NC(=O)NC3c2ccc(C)cc2)cc1
InChIKey: KXPNCAPANATAJP-WOJGMQOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.45, ALogP 3.6, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: KKSPYLPVRMHOQR-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16730 nM (pChEMBL 4.78000020980835)
Descriptors: MW 386.28, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(F)cc2)C(c2ccc(F)cc2)N1
InChIKey: XYXCMPQYKULDMW-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.37, ALogP 3.26, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: XTIGEJMXCSCVBM-VZUCSPMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 455.17, ALogP 5.6, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2cccc3ccccc23)C(c2cccc3ccccc23)N1
InChIKey: HJLNAOWFRZQKHV-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 417.51, ALogP 5.29, HBA 2, HBD 3, PSA 53.16, QED 0.42
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: MECRQXOKJORTFH-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.46, ALogP 3.15, HBA 2, HBD 3, PSA 36.09, QED 0.74
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1C
InChIKey: KPMRONTYOPQSJD-GZTJUZNOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.51, ALogP 3.76, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: KKTZFVSYZRVTQF-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.35, ALogP 4.45, HBA 2, HBD 3, PSA 36.09, QED 0.65
Compound (SMILES): Fc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1F
InChIKey: IWZGOIGTTNRBJI-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.44, ALogP 3.42, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1OC
InChIKey: NUTLVBUFAKSDNT-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 393.51, ALogP 3.16, HBA 4, HBD 3, PSA 54.55, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C2\CNCC3=C2NC(=S)NC3c2cccc([N+](=O)[O-])c2)c1
InChIKey: YEYOXPXQVOZCGZ-VGOFMYFVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.45, ALogP 2.96, HBA 6, HBD 3, PSA 122.37, QED 0.39
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIKey: ZLOAHHMCQTXYOG-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 491.25, ALogP 4.67, HBA 2, HBD 3, PSA 36.09, QED 0.53
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: KTONFTMVDHRYIE-WOJGMQOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.51, ALogP 3.76, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: FALQBQVQYUEXOX-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.35, ALogP 4.45, HBA 2, HBD 3, PSA 36.09, QED 0.65
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: FSCARBKGILDVTO-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 28820 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.44, ALogP 3.42, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: GULWJWQOENNXQB-VZUCSPMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.24, ALogP 5.76, HBA 2, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): S=C1NC2=C(CNC/C2=C\c2cccc3ccccc23)C(c2cccc3ccccc23)N1
InChIKey: UBWIUKXORHMWGW-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 433.58, ALogP 5.45, HBA 2, HBD 3, PSA 36.09, QED 0.37
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1F
InChIKey: MVKKYVFSIDMDQF-OMCISZLKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 305.27, ALogP 1.39, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O
InChIKey: AFOBTMFIYUMYJR-JTQLQIEISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 266.11
Compound (SMILES): CCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1
InChIKey: FMSAUOWZBBGVRM-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 337.23
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(N2CCOCC2)cc1=O)B(O)O
InChIKey: NSKXFGNFORKQEO-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.21
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O
InChIKey: WEMJNHSRTLVYCX-HNNXBMFYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.24
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc(Nc2ccccc2)cc1=O)B(O)O
InChIKey: LXDQJQYUHNTYAY-INIZCTEOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.22
Compound (SMILES): C=CCN1CCN(c2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2)CC1
InChIKey: BIKUDRDWRCFPID-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.29
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O
InChIKey: YVMYATWMIRGYBP-ZDUSSCGKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 317.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)n1ccc2ncccc2c1=O)B(O)O
InChIKey: IXCMFUUHZQXNIL-FZMZJTMJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 331.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O
InChIKey: MNXPNFRKTQWACE-LBPRGKRZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 396.05
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O
InChIKey: WVXHIILUMHJUCL-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.21
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
InChIKey: WSJHXZVJUNDCKJ-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): O=C(c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)cc1)N1CCC[C@@H](CO)C1
InChIKey: SEJBAZTZAGQTTM-HSZRJFAPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 4.72, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1
InChIKey: SIVSCAWIIYPVDH-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1F
InChIKey: PZNLTPQKSMLTMN-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1F
InChIKey: NJWCAZRJXFXAHH-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 3.22, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CSc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: JZYNILPUZDIVAF-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 3.65, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cn1
InChIKey: XTTWDEQGGXWVTH-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.33, HBA 4, HBD 1, PSA 62.66, QED 0.86
Compound (SMILES): O=C(c1ccc(C#Cc2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H](CO)C1
InChIKey: DQQLMLYYHRYJSJ-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 2.7, HBA 4, HBD 1, PSA 59, QED 0.82
Compound (SMILES): O=C(c1ccc(C#Cc2ccc3c(c2)OCO3)cc1)N1CCC[C@@H](CO)C1
InChIKey: GHSZCPJVZLXXLE-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.41, ALogP 2.66, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C(=O)N4CCC[C@@H](CO)C4)cc3)o2)cc1
InChIKey: SGSICZZHMDXFQL-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.26, HBA 6, HBD 1, PSA 88.69, QED 0.72
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(OC)C3)cc2)cc1
InChIKey: QAVVOFASNQWWDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  7154.12 nM (pChEMBL 5.144999980926514)
Descriptors: MW 349.43, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)NC(C)CO)cc2)cc1
InChIKey: OHUQFKZXWBLNNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  4729.95 nM (pChEMBL 5.324999809265137)
Descriptors: MW 309.37, ALogP 2.21, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC[C@H](O)C3)cc2)cc1
InChIKey: OCZFAEDWUJAIGZ-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](O)C3)cc2)cc1
InChIKey: OCZFAEDWUJAIGZ-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  6344.81 nM (pChEMBL 5.197999954223633)
Descriptors: MW 321.38, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(CO)C3)cc2)cc1
InChIKey: SSEAIQQCHMZWFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.4, ALogP 2.55, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(C)(O)C3)cc2)cc1
InChIKey: QGRLZMZABNBOQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.43, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC4CCC(=O)C4C3)cc2)cc1
InChIKey: VEOVXXUAHUBEEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.43, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CC4CCC(O)C4C3)cc2)cc1
InChIKey: FNXRFPBLAJDGKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.44, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins prior to NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2F)cc1
InChIKey: XDUIPAMLKFFAGF-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2 receptor transfected in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-ZDRPVFGASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-JCNGFBMWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(c1ccc(C#Cc2ccc(O)cc2)cc1)N1CCC[C@@H](CO)C1
InChIKey: LHLYMCVQNUNJHY-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 2.64, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CCOc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: KCWQSKXAOJMIBZ-HXUWFJFHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.33, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: OBMQUTVCJBNGIH-OAQYLSRUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 3.72, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1)N1CCC[C@@H](CO)C1
InChIKey: XCCZJKDHTVCHKR-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 3.83, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CS(=O)(=O)O.Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1.O
InChIKey: BQZIKLBGPKQXRS-GXKRWWSZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.39, HBA 3, HBD 1, PSA 62.54, QED 0.56