lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccccc12
InChIKey: HSCRHSNGDUAFBE-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: MLWYWGHZOHABMH-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc2c1
InChIKey: STZQGKJXRVFJDJ-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(O)ccc2o1
InChIKey: YRSRVRMUNDNIIH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.44, ALogP 2.97, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(F)ccc2o1
InChIKey: NQINNTGTVUJDLU-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.44, ALogP 3.4, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(F)cc12
InChIKey: YTCKDPPOQBIMBR-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(F)cccc12
InChIKey: FZKCWERKKAIZGP-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)c(C)c2c1
InChIKey: GLDKDAVDPFANSF-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.5, ALogP 3.88, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: MQPOCGSNWJOACW-PZJWPPBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2c(Cl)cccc12
InChIKey: TTYPEICBBIVUBR-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 409.92, ALogP 4.22, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIKey: OIRQDWMLNIFQQH-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.92, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)cc(Br)c2o1
InChIKey: MFHBGUOACJIVFG-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.79, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: GJGCMSZTXVMITL-RPLLCQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIKey: RHEXLHIHPNHWGB-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-NQIIRXRSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-RXVVDRJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-HCLFYLLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-VUPRUQKZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-NILGRDHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ZVQADJZRUKIVDU-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.47, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3CCON=C23)ccc1-n1cnc(C)c1
InChIKey: PXKJCAGNTGYOSL-MHWRWJLKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 3.01, HBA 6, HBD 0, PSA 51.88, QED 0.86
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1cnc(C)c1
InChIKey: OUGPFPUBTIPZKQ-OVCLIPMQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 6, HBD 0, PSA 68.95, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: RZJFAXNLNLKCSK-ACEGTKJHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.88, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(C)C)ccc1-n1cnc(C)c1
InChIKey: SEMGDCNPEKJXOY-FHTAPLDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIKey: NZIUOHIPZKVYDE-LAINMTBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.77
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SIOAZNRGFZWGSW-FNUHDPNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 3.81, HBA 7, HBD 0, PSA 61.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: VEMJBOHGJBKGOD-BDBSJLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: HDEVFDLQJIGYKU-NXAROGRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: NKUHIYVIEOLYJK-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.98, ALogP 4.77, HBA 7, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: GEAXGUUWFUZNAF-YQZDYSOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CCc1csc(C[C@H]2CON=C3/C(=C/c4ccc(-n5cnc(C)c5)c(OC)c4)CCCN32)n1
InChIKey: YSQHNBXDPUPJFX-KEBMYNNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.61, ALogP 4.64, HBA 8, HBD 0, PSA 64.77, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: IRTNKWBTUHFICV-ZVANETARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.01, ALogP 4.46, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: PXTKGOXMNWSPGV-HNLWVNFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 2.71, HBA 8, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: OZZJJWOEGIXICC-JFLYLQGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.58, ALogP 3.78, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SDOYMBSOCUJCJG-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GKXRXBPNFZXEEM-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.53, ALogP 5.07, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JZXNBTGPYQFHEX-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.53, ALogP 4.04, HBA 7, HBD 1, PSA 72.11, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VLECNDVZIJTJSV-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.54, ALogP 4.83, HBA 7, HBD 0, PSA 61.11, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VPTXYIKCPMXAFX-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.51, ALogP 4.79, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO)ON=C23)ccc1-n1cnc(C)c1
InChIKey: OTBWYRJPGOMZMS-LZYBPNLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: IFISGXQRPUCOIA-XHLNEMQHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 606.84
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: SYAXBYCJQLDELZ-YDZHTSKRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GFRAZNIPEBVVEG-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(C(O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: MKCTWUJBJTWLGJ-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GXYVFDBTBLYVAT-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ABELTLNMCSUYMP-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIKey: QANFPKQYGKCYNQ-HZHRSRAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.91, HBA 6, HBD 0, PSA 51.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCN3C[C@H](c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-NYRBYKDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RQRYVRQLBRSJSQ-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.49, ALogP 3.54, HBA 8, HBD 0, PSA 77.66, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4nccn4C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: CJQXLRKRICKHAU-WOJGMQOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 0, PSA 69.7, QED 0.65
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KIHCZOJSOYPCCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIKey: WQBAZXIQANTUOY-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1
InChIKey: UHBBECJRCILYHF-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cccnn2)C3)cc1
InChIKey: FAUUWGBRPQXEOZ-KRWDZBQOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.57, ALogP 2.86, HBA 8, HBD 2, PSA 108.4, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nc(C)ns2)C3)cc1
InChIKey: BHQVZJBRLXMAGL-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.63, ALogP 3.23, HBA 9, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nnc(C)o2)C3)cc1
InChIKey: LVGNJTOYOJYFMW-HNNXBMFYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human pTEN deficient NCI-PC3 cells assessed as reduction of p70S6K phosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.56, ALogP 2.76, HBA 9, HBD 2, PSA 121.54, QED 0.57
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIKey: HTBCXNBZJPZOBH-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PKRTVNCJTKPZEP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.47, ALogP 5.07, HBA 3, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncccc1O
InChIKey: FYBVVRIGUJAAOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZSVORXJTFFJPHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.37, ALogP 3.11, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)no1
InChIKey: RTWNUOBNGIOEKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.36, ALogP 3.31, HBA 4, HBD 2, PSA 87.47, QED 0.89
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)on1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: UYYVTWAESUFHHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.43, ALogP 4.67, HBA 4, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2s1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KLINOTAGIDPFDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.46, ALogP 4.62, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: XVNXLMMYWHJXME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): O=C(Nc1ccc2cccc(O)c2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KCPAFVTXXDJECR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cc(O)c2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: OPBKJRNSJXDJBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 4.27, HBA 4, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BIDYUGXUCHBVIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: MEJNYSXBLHEZDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cc(Br)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GFPGWHOCRYTVLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.26, ALogP 4.17, HBA 3, HBD 2, PSA 74.33, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: PRRNEKPNFWMEPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.36, ALogP 3.55, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F
InChIKey: IMQYKFJIPMIFGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 358.35, ALogP 3.68, HBA 3, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: CEIHCPXYJDCSFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.15, ALogP 6.02, HBA 3, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COc1cccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DJJXQANLOSWJLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C(Nc1cccc(N2CCCCC2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: WDKKKLHFWNLZLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.4, HBA 4, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): O=C(Nc1cccc2c1C1CCCCN1C2=O)NC1CCCCC1
InChIKey: DQHHSWXUKBBFNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 3.82, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: GZIWEROIRVGMSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.01, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Nc1ncccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CPRLLUZKCILMHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: DKAQTDPUAXRGBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(Nc1cscn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: FFDUSKJJQOASLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.4, ALogP 3.47, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cs1
InChIKey: QQGVIAUMZWZUCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.42, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: CWYVNWLIGCYNGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.48, ALogP 4.53, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C(Nc1cc[nH]n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LDICMBYRLCNQPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.35, ALogP 2.73, HBA 3, HBD 3, PSA 90.12, QED 0.8
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: YALCKKGYRIHSMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.37, ALogP 2.74, HBA 4, HBD 2, PSA 79.26, QED 0.89
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: ZOEPMNJUXPITLU-HDOHGRBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.94, ALogP 5.55, HBA 6, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(OC)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YXJHASQNMKYCLV-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.52, ALogP 5.04, HBA 7, HBD 0, PSA 61.11, QED 0.51