lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIKey: LVXJRTHJNTVQTE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.42, ALogP -0.25, HBA 7, HBD 4, PSA 173.81, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BXBHQBATRBBMNC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.43, ALogP 0.51, HBA 7, HBD 3, PSA 147.79, QED 0.64
Compound (SMILES): CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JPHSILBVVGFZAR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1
InChIKey: HLUXRVXOTIQDHH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 383.39, ALogP 1.76, HBA 7, HBD 3, PSA 139.68, QED 0.59
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in baculovirus infected Sf9 insect cells after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using pRB (773 to 928 residues) as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: FQCMIMYFHWLFTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in total Abeta level after 24 hrs by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for GABA-A alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC1(C)C(=O)C=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: XPOXILWLEPQOOH-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.5, ALogP 3.56, HBA 7, HBD 2, PSA 110, QED 0.44
Compound (SMILES): CC1(C)C(=O)C(Cl)=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: CWGHGLXCBRDJKD-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.95, ALogP 4.13, HBA 7, HBD 2, PSA 110, QED 0.4
Compound (SMILES): CC1(C)C(=O)C(Br)=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIKey: UXELCDHPQCTKTR-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.4, ALogP 4.28, HBA 7, HBD 2, PSA 110, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=CC(=O)C12CCCCC2
InChIKey: OGUBKXNZYZZVED-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.57, ALogP 4.48, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2
InChIKey: BGUIDBFPVBVYLX-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.01, ALogP 5.05, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cnccc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: AQFDERFJIWDDCF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cc(F)ccc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RVGGGFXXABKQAH-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2683 nM (pChEMBL 5.570000171661377)
Descriptors: MW 589.47, ALogP 5.95, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=CC(=O)C12CCCCC2
InChIKey: OIGUWMRWUNGANB-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.57, ALogP 4.48, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccncc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: UQRBOMYWGJFNEB-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BRJSFOFBYVFKCP-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.56, ALogP 4.87, HBA 7, HBD 3, PSA 87.89, QED 0.35
Compound (SMILES): CCOC(=O)Nc1nc2cc(/C=C/c3ccc(O)cc3)ccc2[nH]1
InChIKey: UMJORYMLIJNHBX-ONEGZZNKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.35, ALogP 4.01, HBA 4, HBD 3, PSA 87.24, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)ccc2[nH]1
InChIKey: JNNGDPHORQARNC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.31, ALogP 2.16, HBA 4, HBD 3, PSA 95.59, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)c(F)cc2[nH]1
InChIKey: ULFIHHOZULSWER-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.38, ALogP 1.92, HBA 5, HBD 4, PSA 116.73, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(F)cc2[nH]1
InChIKey: BZHOCXNKZAJZJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 299.31, ALogP 2.91, HBA 3, HBD 3, PSA 82.7, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(C)cc2[nH]1
InChIKey: PCWGVOYQPPLYQR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC)cc2[nH]1
InChIKey: SIJUCHAWQHDVQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.35, ALogP 2.77, HBA 4, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(N3CCCCC3)cc2[nH]1
InChIKey: OTZGDJFOSDFRBQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.45, ALogP 3.76, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1
InChIKey: OWUDSPGWMNOZFU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.36, ALogP 2.55, HBA 5, HBD 3, PSA 109, QED 0.63
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NC)c2[nH]1
InChIKey: VJBJRURYRWMPOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.37, ALogP 2.13, HBA 4, HBD 4, PSA 111.8, QED 0.58
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cccn3)c2[nH]1
InChIKey: DIIRMLRBGBCXMK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.38, ALogP 2.95, HBA 5, HBD 3, PSA 100.52, QED 0.53
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2[nH]1
InChIKey: IXXRRXMYIMRHHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.41, ALogP 3.83, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cccnc3)c2[nH]1
InChIKey: CWLNVKFAQINOMH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.41, ALogP 3.83, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(OCc3ccccc3)c2[nH]1
InChIKey: VMFOCQGPXUINDE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.44, ALogP 4.35, HBA 4, HBD 3, PSA 91.93, QED 0.46