lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncc2)CC1
InChIKey: QEYNQFZZJKWTMZ-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(C)=O)CC1
InChIKey: OZLDPHAUPZQUFS-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 2.72, HBA 5, HBD 1, PSA 78.68, QED 0.75
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: PAVFNCDIFICMLQ-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 3.6, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCN(C(C)=S)CC1
InChIKey: CBJSSVLICOSWBK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.52, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(N)=O)CC1
InChIKey: FQFYLBXBUZWWLN-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 2.25, HBA 5, HBD 2, PSA 104.7, QED 0.72
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)NC)CC1
InChIKey: CWPCNIVHZRCJAE-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 2.51, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RKWFIBKKEUJEDN-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: IPUJNLYOMUMYHW-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 7.02, HBA 4, HBD 1, PSA 66.32, QED 0.41
Compound (SMILES): Cc1cccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)n1.[Na+]
InChIKey: JSXMMGJHQTZCJH-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.56, ALogP 6.81, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KMQBGFAMYGOHQP-UEOYQPODSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.59, ALogP 7.38, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)C2CC2)CC1
InChIKey: CIMPXJQCDKNSDO-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 3.11, HBA 5, HBD 1, PSA 78.68, QED 0.68
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(S(C)(=O)=O)CC1
InChIKey: CGVOTXJTJPDUMN-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 2.13, HBA 6, HBD 1, PSA 95.75, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)OCC)CC1
InChIKey: SAIFICJIWMDAQI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 3.33, HBA 6, HBD 1, PSA 87.91, QED 0.67
Compound (SMILES): CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CDMCOLKKMXAWKC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: YZFYPECRJZGSGJ-IZZNHLLZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.05, ALogP 4.7, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: SVAJWTUKSSVNFJ-IIBFRMEYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.6, ALogP 6.41, HBA 4, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 >= 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged recombinant human CDK2/cyclin E expressed in insect SF-9 cells after 10 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: SGTMMRVOIYDNDA-OEQHGMQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 4.81, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: QGUNMAPZPOSWBJ-OEQHGMQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.53, ALogP 5.2, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: RLRJFORXKGTTPK-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.55, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: LDSVWOSADSAVKI-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.55, ALogP 5.44, HBA 4, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl
InChIKey: NQAZZNVCZFOCRS-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.6, ALogP 6.16, HBA 5, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: LXVFBGGRXAZLHH-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.07, ALogP 6.3, HBA 5, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1.Cl
InChIKey: WWDZXSFEARWHQW-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.62, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.Cl
InChIKey: WUZQHSJYVRZWBG-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.62, ALogP 5.56, HBA 7, HBD 0, PSA 106.82, QED 0.15
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1.Cl
InChIKey: UICRVWXSTLMGGK-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.66, ALogP 5.71, HBA 6, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: NOOWHGPOAPZGJH-NDJAJSKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: UBTYLBWWUJWWMS-WZADYDTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.61, ALogP 5, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: DYKMIUZGUZOCLG-BBVDWZSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.64, ALogP 5.39, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1.Cl
InChIKey: NUZPOSKBBWWLHH-IIBFRMEYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.65, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc12)c1ccccc1.Cl
InChIKey: VLRKCTKJWUHZQM-DFCPDPMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: YVMRIPHNJBYXOO-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.63, ALogP 5.65, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: XGEZUDQJNIYFQW-ZERQICDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LOANEPWHIYMEFP-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.5, ALogP 7.13, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: DNUYGMNQOVIGHS-VELQMZPHSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.51, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LDZWKENMJPAGNP-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): COCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: DLGURUWOJXBSBL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: QSUIAADRHPEWFX-AXOPSHPNSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.54, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: CEOXGNJMXZWJQN-LKAYZFAWSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 590.49, ALogP 8.16, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](Cc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: VSAPHWRQSOISAC-DRBUINHISA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.52, ALogP 7.33, HBA 3, HBD 1, PSA 53.43, QED 0.32
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CCc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: ZBVKZZGLXYEMHP-JLEGFLNUSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RKWFIBKKEUJEDN-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: IPUJNLYOMUMYHW-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.6, ALogP 7.02, HBA 4, HBD 1, PSA 66.32, QED 0.41
Compound (SMILES): Cc1cccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)[O-])C[C@H]2c2ccc(C(F)(F)F)cc2)n1.[Na+]
InChIKey: JSXMMGJHQTZCJH-QMOHAWMYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.56, ALogP 6.81, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KMQBGFAMYGOHQP-UEOYQPODSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.59, ALogP 7.38, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CDMCOLKKMXAWKC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: CZZKJPXKIQSYIG-CIVDVNSDSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.45, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LOANEPWHIYMEFP-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 502.5, ALogP 7.13, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: DNUYGMNQOVIGHS-VELQMZPHSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.51, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: LDZWKENMJPAGNP-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.53, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.27
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): COCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: DLGURUWOJXBSBL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 518.5, ALogP 6.51, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: QSUIAADRHPEWFX-AXOPSHPNSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.54, ALogP 7.67, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: CEOXGNJMXZWJQN-LKAYZFAWSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 >= 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.49, ALogP 8.16, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](Cc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: VSAPHWRQSOISAC-DRBUINHISA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.52, ALogP 7.33, HBA 3, HBD 1, PSA 53.43, QED 0.32
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@H](CCc2ccccc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: ZBVKZZGLXYEMHP-JLEGFLNUSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.54, ALogP 7.72, HBA 3, HBD 1, PSA 53.43, QED 0.29
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZNWVCAKJZMUPOM-UQOOMEHCSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: RRGXKAKXTNYPGL-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: UPUWYXFFSXXSRC-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): CC(C)CC[C@H](c1ncc(C(F)(F)F)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OOPAKBURCOARMM-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.51, ALogP 6.92, HBA 4, HBD 1, PSA 66.32, QED 0.39