lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1
InChIKey: DCJJUWTYVQFMDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.49, ALogP 4.83, HBA 7, HBD 0, PSA 84.46, QED 0.39
Compound (SMILES): O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21
InChIKey: XRNVPANNLDYYFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.47, ALogP 4.87, HBA 8, HBD 0, PSA 103.81, QED 0.22
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIKey: NMJAKBRUZRZHTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.48, ALogP 5.73, HBA 8, HBD 0, PSA 93.69, QED 0.28
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1
InChIKey: DGNXZYVSYSEDGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.45, ALogP 4.42, HBA 8, HBD 0, PSA 97.6, QED 0.4
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIKey: DRIBOKZNLIGADO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.43, ALogP 3.82, HBA 9, HBD 0, PSA 110.49, QED 0.41
Compound (SMILES): COc1ccc(-c2cnco2)cc1
InChIKey: WWTDBJIWQKDBSY-UHFFFAOYSA-N
Target: D-aspartate oxidase 2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q19564
Assay: Inhibition of Caenorhabditis elegans DDO1 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 2.35, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnco2)cc1
InChIKey: DKJOJWMIGCSJKJ-UHFFFAOYSA-N
Target: D-aspartate oxidase 2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q19564
Assay: Inhibition of Caenorhabditis elegans DDO1 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 2.05, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: MXZCYVQMFRKLKM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.33, ALogP 3.53, HBA 5, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: LUHJTZQBKQQNIT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 519.43, ALogP 3.46, HBA 6, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: WCQQOAFZCDVMEP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 483.36, ALogP 4.75, HBA 6, HBD 1, PSA 104.97, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: HNFUPLJEUVTDOT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 540.45, ALogP 4.69, HBA 7, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: SSLOWHLLWHTKDK-WEVVVXLNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 3.57, HBA 6, HBD 2, PSA 118.64, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIKey: CJPQKDCNIAERJN-SUQGKYDKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.43, ALogP 1.86, HBA 5, HBD 3, PSA 121.44, QED 0.49
Compound (SMILES): CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIKey: IZDGDSURTWKPSK-HKBUGEINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.49, ALogP 1.97, HBA 6, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: SRZWDJLAFGSPHH-ALOLOFKDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.41, ALogP 1.88, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1O[C@@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: FTEJBTVRJIRRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.45, ALogP 3.87, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCCCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: QVAKUYTZVMRSAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.47, ALogP 5.45, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1OC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: LRPIEIXQEJCTBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.44, ALogP 4.29, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1OCC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: NHIRQUMDHFNSGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.46, ALogP 4.54, HBA 6, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CC[C@H](O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: MQUXRVLSWBLTHR-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.46, ALogP 4.42, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1O[C@H]1CCNC1
InChIKey: QSNACFYJEZLGIS-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): Fc1ccccc1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: ZWJAIKDUVQVDKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.45, ALogP 4.03, HBA 5, HBD 2, PSA 59.07, QED 0.68
Compound (SMILES): Fc1cccc(F)c1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: BACDVSQDOPKJRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.44, ALogP 4.16, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1cccc(-c2c(F)cccc2F)n1
InChIKey: MOYQBNCJLIJEOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.42, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Fc1cccc(F)c1-c1nc2c(Nc3cnccc3O[C@H]3CCNC3)cccc2s1
InChIKey: XCOFVVDVCWPAKU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.48, ALogP 5.12, HBA 6, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): Fc1cccc(F)c1-c1nc(-c2ccc3nccc(N4CCNCC4)c3c2)cs1
InChIKey: HDECOLDRAJGUTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.48, ALogP 4.71, HBA 5, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2csc(-c3c(F)cccc3F)n2)cc1
InChIKey: XWXBLHXNAPSBRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.33, ALogP 3.85, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1csc(-c2c(F)cccc2F)n1
InChIKey: KCAOZWGHCAZVLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncnc(NCCO)c23)cc1
InChIKey: PSBYBDMPXANZIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 297.32, ALogP 1.13, HBA 5, HBD 4, PSA 116.92, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(Cl)cc2)no1
InChIKey: FXJDMIFQFRNYJV-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 361.87, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccccc2)no1
InChIKey: FTDHOAGOSGYTGE-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.46, ALogP 3.97, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccc(Cl)cc2)no1
InChIKey: DKPYBBZNCJNYOY-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.9, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CC2)no1
InChIKey: LCFVUWYRHYNMJZ-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 291.4, ALogP 2.93, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CC2)no1
InChIKey: AJQXBGMQGOBICG-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 305.42, ALogP 3.18, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)CN1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1
InChIKey: XTBJGGIGUILIIK-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 307.44, ALogP 3.42, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCCC2)no1
InChIKey: HPBLNPJXZUUGOZ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.45, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCOCC2)no1
InChIKey: FXRSRBHQIDUXMJ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 335.45, ALogP 2.94, HBA 5, HBD 1, PSA 67.6, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CCOCC2)no1
InChIKey: NUUWVBTXTPYRQK-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.48, ALogP 3.19, HBA 5, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)no1
InChIKey: GDISNQGQVSLPNH-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.44, ALogP 3.61, HBA 4, HBD 1, PSA 75.44, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)no1
InChIKey: MGVVAKUKTUABJC-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.88, ALogP 4.26, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCCCC2)no1
InChIKey: XXKNGBVKRHUNIU-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.49, ALogP 3.87, HBA 4, HBD 1, PSA 75.44, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1
InChIKey: SZJWSJRAHGKJDN-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.46, ALogP 2.72, HBA 5, HBD 1, PSA 84.67, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CC[C@H](O)CC2)no1
InChIKey: NOTLWEOMOBTBJD-KKUMJFAQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.49, ALogP 2.84, HBA 5, HBD 2, PSA 95.67, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CN2CCS(=O)(=O)CC2)no1
InChIKey: UTDRYESAERWZPI-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.54, ALogP 1.02, HBA 7, HBD 1, PSA 112.82, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCS(=O)(=O)CC2)no1
InChIKey: XCVBLGSQXZPEGV-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.52, ALogP 2.12, HBA 6, HBD 1, PSA 109.58, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CC2CCOCC2)no1
InChIKey: HUDBWQVHNBCINZ-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.49, ALogP 3.11, HBA 5, HBD 1, PSA 84.67, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCCCC2)no1
InChIKey: MLWBJAJPKGWDSO-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.47, ALogP 3.37, HBA 4, HBD 1, PSA 78.68, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCOCC2)no1
InChIKey: ZFZKVSPFSZCHLC-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: CDGWVADVWKHVNY-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.5, ALogP 2.05, HBA 5, HBD 1, PSA 98.99, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: UTDFNPQIXLLZIT-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 2.44, HBA 5, HBD 1, PSA 98.99, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
InChIKey: YWMJVWJGVMNIQA-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.58, ALogP 3.08, HBA 5, HBD 1, PSA 98.99, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCSCC2)no1
InChIKey: ILDRVEYXHXLZII-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 7895 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.51, ALogP 2.93, HBA 5, HBD 1, PSA 78.68, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CC[S+]([O-])CC2)no1
InChIKey: RUIMTBQKQRDZKC-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.51, ALogP 1.95, HBA 5, HBD 1, PSA 101.74, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
InChIKey: VBVSLBXYPFYZIR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIKey: CTTQSIQLCBDIEK-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.51, ALogP 1.62, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC1(c2cc(NC(=O)[C@@H]3CCCCN3C(=O)N3CCS(=O)(=O)CC3)on2)CC1
InChIKey: YOCJOOJPWNGNJB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.5, ALogP 1.37, HBA 6, HBD 1, PSA 112.82, QED 0.81
Compound (SMILES): CC(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1
InChIKey: MXZHIPHOBUPEQV-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.49, ALogP 1.44, HBA 6, HBD 1, PSA 112.82, QED 0.82
Compound (SMILES): O=C(Nc1cc(C2CCCC2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: GTAJPUCRGWVFRD-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.52, ALogP 1.98, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: OYEPUYFAWQHKHJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 1.99, HBA 6, HBD 1, PSA 112.82, QED 0.79
Compound (SMILES): CC(C)(C)c1csc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)n1
InChIKey: DYFROXDOAHXCTA-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.58, ALogP 2.08, HBA 6, HBD 1, PSA 99.68, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: WDOIRXCSWMTZHK-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.57, ALogP 2.45, HBA 6, HBD 1, PSA 99.68, QED 0.78
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: IZUABTPJOXDHAT-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.98, ALogP 2.59, HBA 6, HBD 1, PSA 99.68, QED 0.75
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: DLUGQCQZXRZMNL-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.98, ALogP 2.59, HBA 6, HBD 1, PSA 99.68, QED 0.75
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIKey: ZKFNEGFRVZFKRJ-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.56, ALogP 1.85, HBA 7, HBD 1, PSA 112.57, QED 0.77
Compound (SMILES): Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: MPZUHFMONDTNMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.53, ALogP 5.65, HBA 6, HBD 0, PSA 76.5, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccco2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ONRFGOYAIKHARA-WRLGQHNVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1032.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2cccs2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IOKWOPSEQQGQGW-LZNUSVCISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1062.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CCCO2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWIQAFXCHGKXGH-JEXYCROASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1036.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCC2CCCN2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JWBPGYLWPFBXLZ-CBMOJYEVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1049.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNUSUKTXIPEFHC-SFKWGLIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1065.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DTPRPICTOMNBEJ-FRGVEXLJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NJVNZTVLLAAHAG-FRGVEXLJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 992.17, ALogP -3.32, HBA 14, HBD 11, PSA 382.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZCJDMPAQQUQBRV-DHTODDSISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VKUVXTCQRJKPRW-DHTODDSISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 976.17, ALogP -3.03, HBA 13, HBD 10, PSA 362.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SMVMGIUZDRKYJP-FRGVEXLJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FKIJQOWAABLREG-FRGVEXLJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 992.17, ALogP -3.58, HBA 14, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HIPNAYFBTPFCTB-DHTODDSISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 976.17, ALogP -3.29, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JDOLKKGNJDRGTJ-GESINAPRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JPLMTCHBWPJLLL-GESINAPRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 990.19, ALogP -2.17, HBA 13, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RQQQXQVWMJKXNQ-UNGLXHEOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DSODNURHHWNVSF-UNGLXHEOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 974.2, ALogP -1.87, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: COMIMQQIDBGQFG-SFKWGLIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BCZNWIGBGJBZBD-SFKWGLIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1004.22
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: SJGYCSALVFNJQY-FWMOCXAOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 988.22, ALogP -1.48, HBA 12, HBD 10, PSA 353.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SKGHLFOXMFVBHN-OTQBRQNKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KPLJKIPJEXXIEN-OTQBRQNKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1024.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WSEXIWSMIGRXCV-MUXTUQPHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1008.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBCKKMPMZOMCJF-ASIWTYMMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DUCUNDNFCKYUKE-ASIWTYMMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PYJRSYQAUCRCNH-YKEMCRMISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PVVHQWISMVJHFK-NIFJBHDKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHAXUNULWVZJGM-NIFJBHDKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1042.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFDAUZOSXCUKEG-OTQBRQNKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1026.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZGWZXMWDAVXNMT-ASIWTYMMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BWNAYWOWQSTEQG-ASIWTYMMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1038.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDKBANBBMSNGHU-YKEMCRMISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1022.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BIIQLMRFKLOOEA-LZNUSVCISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GWVWQDNOLXCQAG-LZNUSVCISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1030.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSCC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ODZVPODXYBIPRY-SFKWGLIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1014.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-KAOXLYBCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-KAOXLYBCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-YHZCLNAOSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-GOZZSVHWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-UEQSERJNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-UEQSERJNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43