lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: IGSLQECBWDBSCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.31, ALogP 2.66, HBA 5, HBD 0, PSA 52.28, QED 0.77
Compound (SMILES): CC(C)N1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: GPEPWMHWABWQIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.05, HBA 5, HBD 0, PSA 52.28, QED 0.79
Compound (SMILES): CCCN1C=Nc2ccc3nc(C#N)sc3c2C1
InChIKey: YLNNITLXZLUACZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.05, HBA 5, HBD 0, PSA 52.28, QED 0.83
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha1 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1C(F)(F)F
InChIKey: SWQIKTNOUZVUAP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1F
InChIKey: UZSODGXWZNTIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1
InChIKey: JUNLOSOXNSBSNV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(Cl)c1
InChIKey: VNSQMHJPVJKTNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1Cl
InChIKey: INJKUEAWCDOGAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cc1ccccc1-c1c(OCc2ncnn2C)nn2c(-c3ccccc3F)nncc12
InChIKey: NLWOVFYGWVOAAG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.43, ALogP 3.61, HBA 8, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C#N)c1
InChIKey: JJGMNYOOQJMINL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.42, ALogP 3.18, HBA 9, HBD 0, PSA 106.81, QED 0.42
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCC)O2)O1
InChIKey: UUZANCIRAADHNA-KNWPELBISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.68, ALogP 6.3, HBA 4, HBD 2, PSA 58.92, QED 0.27
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC)O2)O1
InChIKey: XUGARLXVGZQEKO-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCC)O2)O1
InChIKey: RVWCWJULACDYOU-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1
InChIKey: OIFNHJNRPQLFDF-VRVGQERDSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 412.66, ALogP 5.91, HBA 4, HBD 2, PSA 58.92, QED 0.31
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1F
InChIKey: WQCOYHWSQLUYIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccc(F)c3)nncc2c1-c1ccccc1F
InChIKey: QTYHDQOTKBKPBQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CCC)CCC)O2)O1
InChIKey: UTEMVUVSILNYAF-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.79, ALogP 7.72, HBA 4, HBD 2, PSA 58.92, QED 0.17
Compound (SMILES): CCCC(CCC)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CCC)CCC)O2)O1
InChIKey: OHDLANLNZSXUNZ-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.79, ALogP 7.58, HBA 4, HBD 2, PSA 58.92, QED 0.2
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)ccc1F
InChIKey: LNPVVDKIXXYELR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1c(F)cccc1F
InChIKey: LVJXDIPOLXCUPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3)nncc2c1-c1ccccc1F
InChIKey: GPTKIASBZUGFEQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: RFOXASLOAHSVQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)cc(F)c1
InChIKey: XOGPKKXGNMLTLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nncc2c1-c1ccccc1F
InChIKey: SGQQJEBYGVTMRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nncc2c1-c1ccccc1F
InChIKey: COIHYICCVMGEJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccs1
InChIKey: ORCNDQDLFHQBRB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP 3.37, HBA 9, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3F)nncc2c1-c1ccccc1F
InChIKey: FFIJKSHMFVHCAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.3
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)c2sc(Cl)cc2N1)c1ccccc1
InChIKey: XUSQKHZVTSWKMN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Displacement of [3H]glibenclamide from human Kir6.2/SUR1 expressed in HEK293 cells in presence of 2 mM ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.87, ALogP 3.4, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=S1(=O)NC(NC2(c3ccccc3)CC2)=Nc2cc(Cl)sc21
InChIKey: NSHQOOIHPDLZQY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.86, ALogP 2.96, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): Cn1ncnc1COc1nn2c(C3CC3)nncc2c1-c1ccccc1F
InChIKey: KWZFUKSTRXYXTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.37, ALogP 2.52, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC)O2)O1
InChIKey: WFCHLTZXNCBOGZ-KNWPELBISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.68, ALogP 6.3, HBA 4, HBD 2, PSA 58.92, QED 0.27
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC)O2)O1
InChIKey: AUCMVFPGZUARCL-VHNXJUCRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.79, ALogP 7.87, HBA 4, HBD 2, PSA 58.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCC)O2)O1
InChIKey: YECUSFRWCJOATD-GOSYQUBLSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.9, ALogP 9.43, HBA 4, HBD 2, PSA 58.92, QED 0.11
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1
InChIKey: JJPMRTIXVDUCCW-UCGFNCKJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.55, ALogP 4.35, HBA 4, HBD 2, PSA 58.92, QED 0.51
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1
InChIKey: ZHPXUSDIAXKCGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): CCCCC(CC)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CC)CCCC)O2)O1
InChIKey: OPEOKUVYFKNDIO-HADAQHGQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.79, ALogP 7.58, HBA 4, HBD 2, PSA 58.92, QED 0.2
Compound (SMILES): O=S1(=O)N=C(NC2(C(F)(F)F)CC2)Nc2cc(Cl)sc21
InChIKey: PWZNBODXISXXAG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.75, ALogP 2.56, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccsc1
InChIKey: JWODBROOGAIDRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP 3.37, HBA 9, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccco1
InChIKey: KWBJTSIHFVATSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: IGTNDWINIZAURX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.38
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: AQYYPSFZMCKSEL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(CO)c1
InChIKey: NKSBSXBZWIZUKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 431.43, ALogP 2.8, HBA 9, HBD 1, PSA 103.25, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1
InChIKey: BJWCHPTVHBYZPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.42, ALogP 2.89, HBA 9, HBD 1, PSA 109.04, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccn1
InChIKey: WXEWBVGLBRURRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3Cl)nncc2c1-c1ccccc1F
InChIKey: STGQCZPVHDLHAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccnc3)nncc2c1-c1ccccc1F
InChIKey: LYXHWNNDUVMWRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccc(F)cc1
InChIKey: JHXTWTGOXRMYJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccnc1
InChIKey: PNEOQFYBCKZRBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccncc1
InChIKey: OWENCIOAIROJMF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-[n+]3ccncc3)nncc2c1-c1ccccc1F
InChIKey: YCTZWWGYTRDQQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.39, ALogP 1.31, HBA 9, HBD 0, PSA 99.79, QED 0.41
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccco3)nncc2c1-c1ccccc1F
InChIKey: LODWVHSNNGQTKI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cncnc1
InChIKey: KGAPFJAKCNSQOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 403.38, ALogP 2.09, HBA 10, HBD 0, PSA 108.8, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccoc3)nncc2c1-c1ccccc1F
InChIKey: LYZCPNJIFQNJQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccs3)nncc2c1-c1ccccc1
InChIKey: SBVOTVOGQYZEOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.44, ALogP 3.23, HBA 9, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CC)O2)O1
InChIKey: PIRWKHSHJFIRIQ-CGXUPHRESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of bovine mitochondrial NADH-ubiquinone oxidoreductase by NADH oxidase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.57, ALogP 4.74, HBA 4, HBD 2, PSA 58.92, QED 0.46
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.45, ALogP 4.45, HBA 7, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Br)cc3N2)CC1
InChIKey: FQYXGDJEJHILEX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.24, ALogP 2.12, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): c1csc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)n1
InChIKey: QMUJWFWCDUXRJK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.69, ALogP 5.63, HBA 7, HBD 3, PSA 88.76, QED 0.27
Compound (SMILES): c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VJPQSHDXMIHCLK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.67, ALogP 6.17, HBA 5, HBD 3, PSA 75.87, QED 0.26
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1)c1ccco1
InChIKey: USCJBUZPUNRXEU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 509.61, ALogP 5.41, HBA 6, HBD 3, PSA 106.08, QED 0.29
Compound (SMILES): c1coc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)c1
InChIKey: CSJUXMSRJYHFAV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.63, ALogP 5.77, HBA 6, HBD 3, PSA 89.01, QED 0.28
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha1 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1C(F)(F)F
InChIKey: SWQIKTNOUZVUAP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1F
InChIKey: UZSODGXWZNTIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1
InChIKey: JUNLOSOXNSBSNV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(Cl)c1
InChIKey: VNSQMHJPVJKTNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1Cl
InChIKey: INJKUEAWCDOGAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cc1ccccc1-c1c(OCc2ncnn2C)nn2c(-c3ccccc3F)nncc12
InChIKey: NLWOVFYGWVOAAG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.43, ALogP 3.61, HBA 8, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C#N)c1
InChIKey: JJGMNYOOQJMINL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.42, ALogP 3.18, HBA 9, HBD 0, PSA 106.81, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1F
InChIKey: WQCOYHWSQLUYIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccc(F)c3)nncc2c1-c1ccccc1F
InChIKey: QTYHDQOTKBKPBQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)ccc1F
InChIKey: LNPVVDKIXXYELR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1c(F)cccc1F
InChIKey: LVJXDIPOLXCUPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3)nncc2c1-c1ccccc1F
InChIKey: GPTKIASBZUGFEQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: RFOXASLOAHSVQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)cc(F)c1
InChIKey: XOGPKKXGNMLTLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nncc2c1-c1ccccc1F
InChIKey: SGQQJEBYGVTMRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nncc2c1-c1ccccc1F
InChIKey: COIHYICCVMGEJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 437.39, ALogP 3.58, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccs1
InChIKey: ORCNDQDLFHQBRB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP 3.37, HBA 9, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3F)nncc2c1-c1ccccc1F
InChIKey: FFIJKSHMFVHCAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.3
Compound (SMILES): Cn1ncnc1COc1nn2c(C3CC3)nncc2c1-c1ccccc1F
InChIKey: KWZFUKSTRXYXTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.37, ALogP 2.52, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(C(F)(F)F)c1
InChIKey: ZHPXUSDIAXKCGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 469.4, ALogP 4.32, HBA 8, HBD 0, PSA 83.02, QED 0.36
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccsc1
InChIKey: JWODBROOGAIDRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP 3.37, HBA 9, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccco1
InChIKey: KWBJTSIHFVATSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cc(F)cc3F)nncc2c1-c1ccccc1F
InChIKey: IGTNDWINIZAURX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.38, ALogP 3.72, HBA 8, HBD 0, PSA 83.02, QED 0.38
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(CO)c1
InChIKey: NKSBSXBZWIZUKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 431.43, ALogP 2.8, HBA 9, HBD 1, PSA 103.25, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1
InChIKey: BJWCHPTVHBYZPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.42, ALogP 2.89, HBA 9, HBD 1, PSA 109.04, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccn1
InChIKey: WXEWBVGLBRURRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3Cl)nncc2c1-c1ccccc1F
InChIKey: STGQCZPVHDLHAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccnc3)nncc2c1-c1ccccc1F
InChIKey: LYXHWNNDUVMWRX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccc(F)cc1
InChIKey: JHXTWTGOXRMYJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.4, ALogP 3.44, HBA 8, HBD 0, PSA 83.02, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccnc1
InChIKey: PNEOQFYBCKZRBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccncc1
InChIKey: OWENCIOAIROJMF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.39, ALogP 2.7, HBA 9, HBD 0, PSA 95.91, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-[n+]3ccncc3)nncc2c1-c1ccccc1F
InChIKey: YCTZWWGYTRDQQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.39, ALogP 1.31, HBA 9, HBD 0, PSA 99.79, QED 0.41
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccco3)nncc2c1-c1ccccc1F
InChIKey: LODWVHSNNGQTKI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cncnc1
InChIKey: KGAPFJAKCNSQOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 403.38, ALogP 2.09, HBA 10, HBD 0, PSA 108.8, QED 0.44
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccoc3)nncc2c1-c1ccccc1F
InChIKey: LYZCPNJIFQNJQM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.37, ALogP 2.9, HBA 9, HBD 0, PSA 96.16, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cccs3)nncc2c1-c1ccccc1
InChIKey: SBVOTVOGQYZEOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.44, ALogP 3.23, HBA 9, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81