lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCN(C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1cccc2ccccc12
InChIKey: LLMJHJOMFAYVAN-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.56, ALogP 5.43, HBA 5, HBD 0, PSA 56.59, QED 0.25
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated notch signaling in HEK293 cells transfected with human APP Swedish and London mutation and Notch1 with truncated extracellular EGF repeat domain assessed as production of notch intracellular domain by MSD-based sandwich immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-OOZHPRAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: YMAZXVWZNQULOZ-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 430.51, ALogP 3.86, HBA 7, HBD 1, PSA 72.11, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: FHSGKNPVQHFIIM-YBFXNURJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7164 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2F)ccc1-n1cnc(C)c1
InChIKey: WHTOUULQSYTABS-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 10052 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3cc(=O)c4ccccc4o3)C2)cc1
InChIKey: CUQJQSVWSGQYFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.57, ALogP 4.92, HBA 7, HBD 0, PSA 78.21, QED 0.29
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3coc4ccccc4c3=O)C2)cc1
InChIKey: VEDIROKKXGHSRZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.57, ALogP 4.92, HBA 7, HBD 0, PSA 78.21, QED 0.29
Compound (SMILES): O=C(OCC1CCCN(CCCCCOc2ccc(Cl)cc2)C1)c1ccccc1-c1ccccc1
InChIKey: YKZDMLCIOFCGLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 492.06, ALogP 7.13, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-c3ccccc3)C2)cc1
InChIKey: SHHRWPOJKZHHQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 487.64, ALogP 6.48, HBA 5, HBD 0, PSA 48, QED 0.22
Compound (SMILES): O=C(OCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: UEUFLTPFECVUGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.38, ALogP 3.51, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: STHCUWXBGLTFDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: DMOZCNCWTVAMKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.44, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(CCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: WHBDIGLBPWKFTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.41, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: AJSHLWHIUSWBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.48, ALogP 4.92, HBA 4, HBD 0, PSA 78.3, QED 0.21
Compound (SMILES): O=C(OCC1CCCN(CCCn2cc(-c3ccccc3)nn2)C1)c1ccccc1-c1ccccc1
InChIKey: PLVQZPWLZIOBOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.61, ALogP 5.57, HBA 6, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(-c2ccccc2)nn1
InChIKey: FKHKCGMDDVEIHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.61, ALogP 5.44, HBA 6, HBD 0, PSA 60.25, QED 0.3
Compound (SMILES): CC1(C)OC2C3CC(C2O1)N(CCCc1ccccc1)CC3OC(=O)c1ccccc1-c1ccccc1
InChIKey: DYBHFDPCBZIYBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 497.64, ALogP 5.74, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC2CN(CCCc3ccccc3)C3CC2C2OC(C)(C)OC23)C1=O
InChIKey: LIKCYCHKAZBWPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 532.64, ALogP 3.97, HBA 7, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CC(C)N1CC(OC(=O)c2ccccc2-c2ccccc2)C2CC1C1OC(C)(C)OC21
InChIKey: IRGZJOASCLJVTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 421.54, ALogP 4.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIKey: KIWMQFVGCTUQCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.51, ALogP 2.36, HBA 7, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC2CN(C(C)C)C3CC2C2OC(C)(C)OC23)C1=O
InChIKey: WEKKHFCATYCARS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.54, ALogP 2.74, HBA 7, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: WOUXZHGLRQTXSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.58, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(CCc1ccccc1)N1CCCC(CN(Cc2ccccc2-c2ccccc2)Cc2ccccc2-c2ccccc2)C1
InChIKey: WJKUPKIGLHZQON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 578.8, ALogP 8.89, HBA 2, HBD 0, PSA 23.55, QED 0.16
Compound (SMILES): O=C(NCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: MMMOKQFLXYDLPR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.58, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1cccc2ccccc12
InChIKey: MLPVILGCQPXNEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 463.62, ALogP 7.01, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-UNMCSNQZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-IFMALSPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O
InChIKey: IQUGSVUQLUMNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 473.57, ALogP 4.18, HBA 5, HBD 1, PSA 82.71, QED 0.41
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: OPHICEWCHQQLDC-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.52, ALogP 3.73, HBA 8, HBD 1, PSA 95.9, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: IVHPMGRSWKGUQU-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.49, ALogP 4.14, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: OVUOEIDUATYWDY-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15810 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.48, ALogP 4.27, HBA 7, HBD 1, PSA 72.11, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cn2)ccc1-n1cnc(C)c1
InChIKey: BWRYOPQHNVLWIK-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 19716 nM (pChEMBL 4.710000038146973)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PYIFQPHKHQKXCO-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-VDERSNIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 16237 nM (pChEMBL 4.789999961853027)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-UPYDVREFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: LCLGRGSZAHBYKL-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 17466 nM (pChEMBL 4.760000228881836)
Descriptors: MW 462.52, ALogP 4.65, HBA 7, HBD 0, PSA 61.11, QED 0.53
Compound (SMILES): CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: IPZDAOANJKXYFV-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.54, ALogP 4.22, HBA 7, HBD 1, PSA 63.91, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IVPXROGYDJMEFP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 18833 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.57, ALogP 4.57, HBA 7, HBD 0, PSA 55.12, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CNCCO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: FNTBTXYBTABABP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.57, ALogP 3.59, HBA 8, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KYXYOHPAGQAELB-NAAOHXBZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.58, ALogP 4.48, HBA 7, HBD 0, PSA 72.19, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LZSBLSJQJHXKLB-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 19308 nM (pChEMBL 4.710000038146973)
Descriptors: MW 539.63, ALogP 3.9, HBA 8, HBD 0, PSA 89.26, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN(C3(c4ccccc4)CCOCC3)C2=O)ccc1-n1cnc(C)c1
InChIKey: XHBWVSJWIKUHQZ-HAVVHWLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.57, ALogP 4.9, HBA 5, HBD 0, PSA 56.59, QED 0.51
Compound (SMILES): COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIKey: RKQWUFNXVWGBIH-NTUHNPAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.54, ALogP 4.9, HBA 7, HBD 0, PSA 61.11, QED 0.42
Compound (SMILES): O=C(OCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: MLDXCOMMNMHOQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 413.56, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)CCC2CCCN(CCCCOc3ccc(C(F)(F)F)cc3)C2)C1=O
InChIKey: BGWJXKZYWIIMQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.61, ALogP 6.14, HBA 5, HBD 0, PSA 66.92, QED 0.19
Compound (SMILES): COc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: HQGCKFCBPVIONF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.56, ALogP 3.54, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCc3ccccc3)C2)C1=O
InChIKey: FMVLLBKPIWVYKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 476.62, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.28
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCCc3ccccc3)C2)C1=O
InChIKey: FYPXFSKPEWYCFA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 490.64, ALogP 5.26, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): Cc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: YPDJZXNKXCHJTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.56, ALogP 3.84, HBA 6, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(Cl)c3)C2)C1=O
InChIKey: TUGRFNXQHMADFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 484.98, ALogP 4.19, HBA 6, HBD 0, PSA 76.15, QED 0.41
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc4ccccc34)C2)C1=O
InChIKey: RCNADLONQXEVAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc4ccccc4c3)C2)C1=O
InChIKey: DUDRPMCPFKGSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 500.6, ALogP 4.69, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3cccc(-c4ccccc4)c3)C2)C1=O
InChIKey: XWWBOYDUGHVMQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 526.63, ALogP 5.2, HBA 6, HBD 0, PSA 76.15, QED 0.28
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCOc3ccccc3)C2)C1=O
InChIKey: BUNKDSQIDUTCFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.59, ALogP 4.31, HBA 6, HBD 0, PSA 76.15, QED 0.29
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccccc3)C2)C1=O
InChIKey: OIDMPIGNWLCSPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 492.62, ALogP 4.7, HBA 6, HBD 0, PSA 76.15, QED 0.26
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: KNBMANAYUGTMMA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 522.64, ALogP 4.71, HBA 7, HBD 0, PSA 85.38, QED 0.23
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: KRTZTABXRLIXPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 547.48, ALogP 5.62, HBA 6, HBD 0, PSA 76.15, QED 0.22
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: GJLNDEKDUVZOPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 561.51, ALogP 6.01, HBA 6, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): c1ccc(-c2ccccc2COCC2CCCNC2)cc1
InChIKey: WIVOVQLTGHISNR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 281.4, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccc(Cl)cc2)C1=O
InChIKey: YSVMMPOFNJLWKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 559.11, ALogP 5.96, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(CCc2ccccc2)C1=O
InChIKey: LVWYTEIVGDGPOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 538.69, ALogP 5.7, HBA 5, HBD 0, PSA 66.92, QED 0.23
Compound (SMILES): CC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIKey: OEGVJZFGLYQAFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.47
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1OC
InChIKey: KCQJXZQJURSHIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 552.67, ALogP 4.72, HBA 8, HBD 0, PSA 94.61, QED 0.2
Compound (SMILES): COc1cccc(OCCCCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)c1OC
InChIKey: MPGGWDXJHOKGKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 552.67, ALogP 4.72, HBA 8, HBD 0, PSA 94.61, QED 0.2
Compound (SMILES): CO[C@@H]1C[C@H](OC)C[C@@H](OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)C1
InChIKey: ZVJDGFQQAMPVGR-QYMBAGKLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.64, ALogP 3.05, HBA 8, HBD 0, PSA 94.61, QED 0.35
Compound (SMILES): COc1ccc(CC2CC(=O)N(c3ccccc3C(=O)OCC3CCCN(CCCc4ccccc4)C3)C2=O)cc1
InChIKey: UNYHZMFOWCLOMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 554.69, ALogP 5.32, HBA 6, HBD 0, PSA 76.15, QED 0.24
Compound (SMILES): CCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIKey: WTAUAQFVQAAVID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.54, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): O=C(OCC1CCCN(CCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: TZMLAGKVOALJAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 510.63, ALogP 4.92, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=C(OCC1=CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
InChIKey: ZAZGMTKMFFNBAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 522.65, ALogP 5.23, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3ccccc3-c3ccccc3)C2)cc1
InChIKey: MWQPUHPRVUSEHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.58, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): c1ccc(CCCN2CCCC(COCc3cn(Cc4ccccc4-c4ccccc4)nn3)C2)cc1
InChIKey: YUWHVMFEIVGVBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.66, ALogP 5.85, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCC3CCCCC3)C2)C1=O
InChIKey: OHZRRHQRTPHHES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.61, ALogP 4.82, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: PFNXFAJRJKWEML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 519.43, ALogP 4.84, HBA 6, HBD 0, PSA 76.15, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: XEKOCIBSODLFQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.36, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: JVRMUFJCFLXSMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.33, ALogP 4.61, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: IBWPQZLQBYNOPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.42, ALogP 5.44, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1ccccc1-c1ccccc1
InChIKey: KSAQMCXOLJMWAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1ccncn1)c1ccccc1-c1ccccc1
InChIKey: ZJSHDDCSIOMVTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1-c1ccccc1
InChIKey: JQSZBXMTGMWVRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 323.4, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): O=C(OC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: DVAAHLXTTJERQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.52, ALogP 5.13, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: KEEZUZICKFFRQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: OCFXPYWXJKNERT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.44, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(OCC1CCN(C(=O)CCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: PLWYKADWBMNMNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: BYPTZPWHXISYDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.53, ALogP 5.61, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: QRJSONBPAALFIP-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 1, HBA 5, HBD 4, PSA 144.24, QED 0.58
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TVNLKZYBKGEOFT-ZWKOTPCHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.04, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68