lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
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 reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13702 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
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 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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
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 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.54, ALogP 5.38, HBA 3, HBD 0, PSA 46.61, 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/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 = 12300 nM (pChEMBL 4.909999847412109)
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/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 = 2700 nM (pChEMBL 5.570000171661377)
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/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 = 1300 nM (pChEMBL 5.889999866485596)
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/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 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/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 = 2300 nM (pChEMBL 5.639999866485596)
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/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 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
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/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 = 24100 nM (pChEMBL 4.619999885559082)
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/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 = 12900 nM (pChEMBL 4.889999866485596)
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/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 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/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 = 15200 nM (pChEMBL 4.820000171661377)
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/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 = 8000 nM (pChEMBL 5.099999904632568)
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/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 = 3800 nM (pChEMBL 5.420000076293945)
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/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 = 5200 nM (pChEMBL 5.28000020980835)
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: 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)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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): 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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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): 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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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): 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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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: Q92542
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): 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: Q92542
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 = 13702 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
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: Q92542
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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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): 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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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: Q96BI3
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): 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: Q96BI3
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