lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZFUSMHKFXKIZTH-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.9, ALogP 6.39, HBA 3, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1
InChIKey: GOOVDGYHZXZDFB-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.88, ALogP 4.27, HBA 6, HBD 2, PSA 133.99, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: UIQHPJBLRPBJON-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 4.07, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
InChIKey: PNHTUMMCJLWVTR-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 4.07, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
InChIKey: PNHTUMMCJLWVTR-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): CC=NOC[C@@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-UUFOGBMJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-BYCGRBDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-KNAKGIHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1442.85