lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC[C@H](NC(=O)C1NOC2OCCC21)C(=O)NC(CC(C)C)[C@@H](O)CC(C)C(=O)NC(C(=O)N(C)C)C(C)C
InChIKey: WKRLYQINBHBBJC-HVZPKMKHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 587.78, ALogP 0.25, HBA 9, HBD 5, PSA 158.33, QED 0.18
Compound (SMILES): COCC(NC(=O)OCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C(=O)N(C)C
InChIKey: DFVGLXQXMNGSMB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.66, ALogP 4.02, HBA 8, HBD 2, PSA 118.72, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1NOC2OCCC21)[C@@H](O)CC(C)C(=O)NC(C(=O)N(C)C)C(C)C
InChIKey: UWXPGRHURKVHPR-HVZPKMKHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 619.78, ALogP -1.07, HBA 10, HBD 5, PSA 192.47, QED 0.15
Compound (SMILES): Cc1ncsc1CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: RWBFFGLASJRBLC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 599.85, ALogP 8.1, HBA 7, HBD 1, PSA 84.05, QED 0.25
Compound (SMILES): Cc1oncc1CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: QCHQOBGIUWWBLB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.78, ALogP 7.63, HBA 7, HBD 1, PSA 97.19, QED 0.26
Compound (SMILES): COc1ccc(C(C(C)O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: HUMBKHWZGADBTM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 643.81, ALogP 5.09, HBA 6, HBD 3, PSA 125.04, QED 0.19
Compound (SMILES): CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C)cc(C(=O)N(C)C(C)c2ccccc2)c1)C(=O)NCC(C)C
InChIKey: SIJHZXLBPULCJF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 563.5 nM (pChEMBL 6.25)
Descriptors: MW 644.86, ALogP 4.42, HBA 6, HBD 5, PSA 131, QED 0.15
Compound (SMILES): CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O
InChIKey: ZIEVAMMZKBNDFB-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 695.88, ALogP 2.39, HBA 8, HBD 6, PSA 177.17, QED 0.12
Compound (SMILES): Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C(=O)NCC(C)C)C(C)O)cc(C(=O)N(C)C(C)c2ccccc2)c1
InChIKey: ZKMCMCMWGYTFGC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 1.005 nM (pChEMBL 9)
Descriptors: MW 616.8, ALogP 3.64, HBA 6, HBD 5, PSA 131, QED 0.18
Compound (SMILES): CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(I)cc2)cc(N(C)S(C)(=O)=O)c1)C(C)O
InChIKey: ZJLZPMIAUGHSSO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 821.78, ALogP 2.99, HBA 8, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): CC(CN1Cc2cc(Oc3ccccc3)ccc2N=C1N)C(=O)NCCC(C)(C)C
InChIKey: VPQNADLZZTVAMP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.55, ALogP 4.43, HBA 5, HBD 2, PSA 79.95, QED 0.71
Compound (SMILES): COc1cccc(C(NCC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)O)c1
InChIKey: ZVIRRZKUIQYJIP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 702.87, ALogP 4, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): CCCC(O)N(NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: XOVSNCAGHXXSAO-CEBUJLNPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Previously, one of the following compounds discussed below have been studied in memapsin 2 inhibition (Ghosh et al., 2008), which the others are previously unpublished. Given the closely related substrate specificity for memapsin 1 and memapsin 2, the inventors chose to screen these previously identified memapsin 2 inhibitors for lead compounds as memapsin 1 inhibitors. Recombinant memapsin 1 ectodomain was prepared as described by Turner et al. (2002) and assayed using a commercially purchased fluorescent substrate.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 652.86, ALogP 4.15, HBA 7, HBD 4, PSA 136.01, QED 0.16
Compound (SMILES): COc1ncc(N(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1
InChIKey: XFIBCKANGNAZQE-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 690.78, ALogP 5.52, HBA 9, HBD 1, PSA 113.26, QED 0.23
Compound (SMILES): COc1ccc(N(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cc1C#N
InChIKey: BNZBNNSKYXAYOJ-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 713.81, ALogP 6.6, HBA 8, HBD 1, PSA 111.27, QED 0.19
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3ccc(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
InChIKey: IBASEEPXFMYOMJ-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 700.82, ALogP 6.24, HBA 8, HBD 1, PSA 106.97, QED 0.22
Compound (SMILES): COc1cc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)n(C)c3C)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1F
InChIKey: OADTWJRGYXOZHZ-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 730.84, ALogP 6.25, HBA 9, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3CC2C(F)(F)F)n1C
InChIKey: OYLLJXFIWJYSSW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 698.14, ALogP 8.35, HBA 6, HBD 1, PSA 83.6, QED 0.2
Compound (SMILES): Cc1nn(C)cc1N(C(=O)c1cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
InChIKey: UHEOJLAIKLHXDO-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 693.25, ALogP 6.28, HBA 8, HBD 1, PSA 96.07, QED 0.22
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cnn1C
InChIKey: RVKPIUIZZCDPNS-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 693.25, ALogP 6.28, HBA 8, HBD 1, PSA 96.07, QED 0.22
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(C)c2)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: PHQAQZJPVCAVQX-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 668.8, ALogP 5.79, HBA 8, HBD 1, PSA 106.97, QED 0.24
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: PPTXFQJNZSIBJT-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 714.84, ALogP 6.11, HBA 8, HBD 1, PSA 94.38, QED 0.22
Compound (SMILES): COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)ccn3)c(C)n2C)cc1F
InChIKey: HTUMXLUSMZLLGW-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 714.8, ALogP 6, HBA 9, HBD 1, PSA 124.16, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc(C#N)s2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: DEIGGPJEIAWSFA-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 706.27, ALogP 7.17, HBA 8, HBD 1, PSA 102.04, QED 0.19
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc(F)c(C#N)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: GLLDTBQOPSHKCX-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 701.77, ALogP 6.73, HBA 7, HBD 1, PSA 102.04, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnccn2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: SGZZMJQZUXKNIG-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 677.21, ALogP 6.03, HBA 8, HBD 1, PSA 104.03, QED 0.22
Compound (SMILES): COc1ncc(N(C(=O)c2cc(-c3cc(F)c(OC)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1
InChIKey: NDVBLLMOBIVTHK-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 720.8, ALogP 5.53, HBA 10, HBD 1, PSA 122.49, QED 0.21
Compound (SMILES): COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)n(C)c3C)c(C)n2C)cc1F
InChIKey: NQFADRMBOFEGIS-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 730.84, ALogP 6.25, HBA 9, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccccc2)cc(C#N)n1C
InChIKey: BCSJCIMADXWZOC-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 701.27, ALogP 7.05, HBA 7, HBD 0, PSA 86.74, QED 0.18
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2csc(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: FEVOXHFYJVNSSZ-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 706.27, ALogP 7.17, HBA 8, HBD 1, PSA 102.04, QED 0.19
Compound (SMILES): COc1cnc(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn1
InChIKey: DSJKLUBMQQQYMO-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 707.23, ALogP 6.04, HBA 9, HBD 1, PSA 113.26, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc(F)cn2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: CEVJIMIHTZMOCE-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 695.2, ALogP 6.17, HBA 8, HBD 1, PSA 104.03, QED 0.22
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)nn2C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: KQUOBEOBXVOGAV-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 704.23, ALogP 5.84, HBA 9, HBD 1, PSA 119.86, QED 0.23
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(cnn3C)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: PICVLNJHBAVSLD-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 713.81, ALogP 6, HBA 9, HBD 1, PSA 108.96, QED 0.22
Compound (SMILES): Cc1nn(C)cc1N(C(=O)c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
InChIKey: TUDUFKGHSNHJOL-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 676.79, ALogP 5.76, HBA 8, HBD 1, PSA 96.07, QED 0.24
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cnn1C
InChIKey: UVZWCHOYXOCMSV-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 676.79, ALogP 5.76, HBA 8, HBD 1, PSA 96.07, QED 0.24
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4CC3C(F)(F)F)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
InChIKey: MQHDGJWARWVMNH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 686.13, ALogP 7.99, HBA 6, HBD 1, PSA 94.5, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cc(C#N)n(CCN3CCOCC3)c2C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIKey: NBLQZIGLRGTXOY-HHHXNRCGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 731.3, ALogP 7.24, HBA 8, HBD 1, PSA 106.97, QED 0.18
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc(OCCN3CCOCC3)nc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIKey: DEGOFNAAIJRJOC-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 721.26, ALogP 6.43, HBA 9, HBD 1, PSA 113.26, QED 0.19
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cn(C)c1C#N
InChIKey: NGRTUUHOLJDFFV-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 717.27, ALogP 6.76, HBA 8, HBD 1, PSA 106.97, QED 0.2
Compound (SMILES): CCn1c(C#N)cc(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIKey: CCGGHHKBSYOUJA-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 731.3, ALogP 7.24, HBA 8, HBD 1, PSA 106.97, QED 0.18
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3CCOC3)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C
InChIKey: NMIDCYCADXHHTR-IFDNYZKCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 763.34, ALogP 7.18, HBA 9, HBD 1, PSA 105.3, QED 0.16
Compound (SMILES): Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CCCN3CCOCC3)n(C)c2C)c2ccccc2)cc(C#N)n1C
InChIKey: IPGRZGOLDIOZIQ-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 729.32, ALogP 7.83, HBA 7, HBD 0, PSA 86.74, QED 0.15
Compound (SMILES): Cc1cc(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)no1
InChIKey: QQFGFSLBOBUSFR-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 680.21, ALogP 6.53, HBA 8, HBD 1, PSA 104.28, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(c2cnc3c(ccn3C)c2)c2ccc(O)cn2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: CHMQNFOFXNLKES-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 730.27, ALogP 6.52, HBA 9, HBD 1, PSA 108.96, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2CCc3ccccc3C2)n1C
InChIKey: HSZJNKYTTSDDBZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 576.1, ALogP 7.54, HBA 4, HBD 1, PSA 65.78, QED 0.24
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIKey: YWANVFYFCPOQMH-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 737.86, ALogP 6.8, HBA 9, HBD 1, PSA 101.64, QED 0.19
Compound (SMILES): Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIKey: BQIPJEQQOOKJPX-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 684.79, ALogP 6.31, HBA 8, HBD 1, PSA 96.71, QED 0.21
Compound (SMILES): COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c(C)n2C)c1
InChIKey: HUOIMJCUPAFFJX-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 670.81, ALogP 6.59, HBA 7, HBD 1, PSA 87.48, QED 0.2
Compound (SMILES): Cc1c(C(=O)N(c2ccncc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)OCO3)n1C
InChIKey: ZMBZPGITAVUEBA-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 698.82, ALogP 5.62, HBA 9, HBD 1, PSA 103.61, QED 0.23
Compound (SMILES): Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc3c(c2)ncn3C)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIKey: RAQHBGDWVYVEQT-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarisation Assay: The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10−8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10−8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 729.28, ALogP 7.12, HBA 8, HBD 1, PSA 96.07, QED 0.19