lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(-c3ccccc3)cc2O1
InChIKey: HDBQBBNRLQCWIT-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at high sensitivity isoform human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@H]([C@H]1CCCN1)CO2
InChIKey: DAEZAXIEKCUESJ-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.26, ALogP 1.28, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): COc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: LVGCWXNRZNCAJG-AMKDLFIQSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: P28700
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.71, ALogP 6.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(Br)cc2O1
InChIKey: VTNSNZFZETVJGZ-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Kd = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 298.18, ALogP 2.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response at holding potential of -50 mV by two-electrode voltage clamp technique
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: ZIZFHQCQMIICGK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 245.12, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: AHWAVMPYZDAZEL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 196.25, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3CC2)cc1
InChIKey: FWMURATWHGLMJV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 242.32, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: AVZFONQTENQFLU-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 260.15, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.61
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: XWVBMZVJXIOASZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.22, ALogP 0.44, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3C2)cc1
InChIKey: HVAOBNHIUWEPBC-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 228.29, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): C[N+]12CCC(C1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: DHEVTKUOVOVUBZ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 246.13, ALogP 1.33, HBA 2, HBD 0, PSA 21.59, QED 0.59
Compound (SMILES): COC1=NOC2(C1)C[N+]1(C)CCC2C1.[I-]
InChIKey: IUZLHXYWTXOOIK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.26, ALogP 0.59, HBA 3, HBD 0, PSA 30.82, QED 0.53
Compound (SMILES): C[N+]12CCC(C1)C1(CC(c3ccccc3)=NO1)C2.[I-]
InChIKey: ODWPXBGYCOJOPP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 243.33, ALogP 2.03, HBA 2, HBD 0, PSA 21.59, QED 0.69
Compound (SMILES): CN1CCCC2(CC(Br)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IVQFVBNZZCYZBY-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(CCCN(C)C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KCZUBBDTCVRYQR-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.56
Compound (SMILES): CN1CCCC2(CC(c3ccccc3)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VVKYJUOBQHCBQX-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.74
Compound (SMILES): C[N+]1(C)CCCC2(CC(Br)=NO2)C1.[I-]
InChIKey: CAAWGAQQHVAQQD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.14, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COC1=NOC2(CCC[N+](C)(C)C2)C1.[I-]
InChIKey: FCVDHAMTNYMRDI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 199.27, ALogP 0.98, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIKey: PQUGQSUMHSDWPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 245.35, ALogP 2.42, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): BrC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: XLHVGALCMFSQNT-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.66
Compound (SMILES): COC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JYSZNIAIHWXQSJ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.57
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(CCCNC3)C2)cc1
InChIKey: DQEIPONWXQRCDK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 1.93, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: XWVBMZVJXIOASZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 182.22, ALogP 0.44, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3C2)cc1
InChIKey: HVAOBNHIUWEPBC-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.29, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): COC1=NOC2(CCCN(C)C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KCZUBBDTCVRYQR-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.56
Compound (SMILES): C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIKey: PQUGQSUMHSDWPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 245.35, ALogP 2.42, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): COC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JYSZNIAIHWXQSJ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.57
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(CCCNC3)C2)cc1
InChIKey: DQEIPONWXQRCDK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in human HEK293 cells by beta liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.28, ALogP 1.93, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Displacement of [3H]epibatidine from alpha6beta2 nAChR in Sprague-Dawley rat striatal slices by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human HEK293 cells by scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Partial agonist activity at Nicotinic acetylcholine alpha4beta2 receptor in rat striatum assessed as [3H]dopamine release by beta counting
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Partial agonist activity at Nicotinic acetylcholine alpha4beta2 receptor in rat striatum assessed as [3H]dopamine release by beta counting
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
InChIKey: OHYANMWFAIMESB-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Partial agonist activity at rat alpha6beta2 nAChR in rat striatum containing other subunits of nAChR by beta counting in the presence of antagonist alphaconotoxin MII
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWDLRGADTXVFSB-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 440.92, ALogP 4.11, HBA 3, HBD 1, PSA 80.47, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWCUUYTXPDRXJK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.89, ALogP 3.72, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GXWRGDCHUYWDPZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.86, ALogP 3.33, HBA 3, HBD 1, PSA 80.47, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-UKRRQHHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-DZGCQCFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-IUODEOHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-SWLSCSKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NAUFYJYYOZPDMK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-BXUZGUMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-SMDDNHRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSYVIRSKJLZWQT-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.83, ALogP 2.17, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-VHRBIJSZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-SCDSUCTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWDLRGADTXVFSB-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 440.92, ALogP 4.11, HBA 3, HBD 1, PSA 80.47, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWCUUYTXPDRXJK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.89, ALogP 3.72, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GXWRGDCHUYWDPZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.86, ALogP 3.33, HBA 3, HBD 1, PSA 80.47, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-UKRRQHHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-DZGCQCFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-IUODEOHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-SWLSCSKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NAUFYJYYOZPDMK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-BXUZGUMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-SMDDNHRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSYVIRSKJLZWQT-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.83, ALogP 2.17, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-VHRBIJSZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-SCDSUCTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWDLRGADTXVFSB-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 440.92, ALogP 4.11, HBA 3, HBD 1, PSA 80.47, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWCUUYTXPDRXJK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.89, ALogP 3.72, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GXWRGDCHUYWDPZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.86, ALogP 3.33, HBA 3, HBD 1, PSA 80.47, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-UKRRQHHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-DZGCQCFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67