lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1004.62 nM (pChEMBL 6)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccccc12
InChIKey: HHIJGCJEWLWXBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
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 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 = 170 nM (pChEMBL 6.769999980926514)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7643 nM (pChEMBL 5.119999885559082)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): O=C(OCC1CCCN(CCCCCOc2ccc(Cl)cc2)C1)c1ccccc1-c1ccccc1
InChIKey: YKZDMLCIOFCGLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.48, ALogP 4.92, HBA 4, HBD 0, PSA 78.3, QED 0.21
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(-c2ccccc2)nn1
InChIKey: FKHKCGMDDVEIHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 532.64, ALogP 3.97, HBA 7, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIKey: KIWMQFVGCTUQCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 442.51, ALogP 2.36, HBA 7, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: WOUXZHGLRQTXSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 578.8, ALogP 8.89, HBA 2, HBD 0, PSA 23.55, QED 0.16
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1cccc2ccccc12
InChIKey: MLPVILGCQPXNEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
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 inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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-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 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
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 beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 413.56, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: HQGCKFCBPVIONF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.62, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.28
Compound (SMILES): Cc1ccc(OCCN2CCCC(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)C2)cc1
InChIKey: YPDJZXNKXCHJTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
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(CCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIKey: KRTZTABXRLIXPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 561.51, ALogP 6.01, HBA 6, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccc(Cl)cc2)C1=O
InChIKey: YSVMMPOFNJLWKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 538.69, ALogP 5.7, HBA 5, HBD 0, PSA 66.92, QED 0.23
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7600 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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: 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 = 3600 nM (pChEMBL 5.440000057220459)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 1800 nM (pChEMBL 5.75)
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: 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 = 5100 nM (pChEMBL 5.289999961853027)
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: 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 = 4100 nM (pChEMBL 5.389999866485596)
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: 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 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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity rat recombinant GluN1/GluN2B 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: 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 = 21400 nM (pChEMBL 4.670000076293945)
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: 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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-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 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29