lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of P13Kbeta (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
InChIKey: JRJKATLTRNXYCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM14 cells assessed as reduction in cell viability after 3 days by cell titer glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.52, ALogP 4.58, HBA 5, HBD 2, PSA 82.6, QED 0.4
Compound (SMILES): CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIKey: VULDPHZYERMDOE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.48, ALogP 0.95, HBA 9, HBD 1, PSA 126.07, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: OGPNYMLUGVWOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 519.61, ALogP 4.32, HBA 9, HBD 2, PSA 119.78, QED 0.32
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-SSDOTTSWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 > 19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): C[C@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-ZETCQYMHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 > 19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 176.22, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: PMXHHDKSKLFUNV-MRVPVSSYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.25, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CC1CC(=O)Nc2ccccc2C1
InChIKey: MLMKBCOBWTZPEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 > 19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 175.23, ALogP 2.21, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
InChIKey: ORPRVEZBBPKRRY-CHWSQXEVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 12865 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.37, ALogP 3.97, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccc(OCc3cccnc3)cc2O1
InChIKey: IMCUPUODKVOAGV-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.31, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4cnco4)c3)c2N1
InChIKey: PCFCRYVUCIKPFE-GFCCVEGCSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 3, PSA 96.26, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1OC
InChIKey: TUDUFFGDXQMAHC-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.37, ALogP 3.51, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIKey: BOYFTCVHQXVDDZ-GICMACPYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.43, ALogP 4.3, HBA 4, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
InChIKey: XKIQUMIGIBMUJB-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 358.44, ALogP 5.08, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
InChIKey: RUOHSEWJRWMCPQ-GFCCVEGCSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 346.43, ALogP 4.26, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
InChIKey: BFTKDWYIRJGJCA-CYBMUJFWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of biotinylated ligand from recombinant His-tagged EP300 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: JPZHGBZYRNZXPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.34, ALogP 2.94, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccc(N)nc4)cc23)nc(N)n1
InChIKey: OAHPBQMQMWLROW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 2.81, HBA 6, HBD 3, PSA 119.39, QED 0.53
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccco4)cc23)nc(N)n1
InChIKey: FUJVXFVFHBMKTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.42, HBA 5, HBD 2, PSA 93.62, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)nc(N)n1
InChIKey: IVPOFDCEHKLJIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.35, ALogP 2.55, HBA 5, HBD 3, PSA 109.16, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)nc(N)n1
InChIKey: ALKWULYFERWLTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.35, ALogP 2.55, HBA 5, HBD 3, PSA 109.16, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: HNXOSEYAHXEERE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.57, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(N)n1
InChIKey: SXIKIZKLTINDTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.47, ALogP 2.59, HBA 7, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(C)C)c4)cc23)nc(N)n1
InChIKey: UCPCTKLUCPTSCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.56
Compound (SMILES): CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIKey: ZIZZRQUDLPLGFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 3.73, HBA 7, HBD 3, PSA 110.33, QED 0.44
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: NLHDRCOQUOAVMY-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG flux expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 609.53, ALogP 7.38, HBA 4, HBD 2, PSA 50.72, QED 0.2
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCO
InChIKey: SDTXZRMORPGVBY-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.36, ALogP 1.15, HBA 5, HBD 3, PSA 101.37, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCCO
InChIKey: IKAXKGNBVUEIGG-AULYBMBSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 317.39, ALogP 1.54, HBA 5, HBD 3, PSA 101.37, QED 0.78
Compound (SMILES): C[C@@H](O)Cn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: IOFFEHYHGWZSAF-NQBHXWOUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 317.39, ALogP 1.53, HBA 5, HBD 3, PSA 101.37, QED 0.8
Compound (SMILES): CNCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: JJSWBDODYQEHNP-AULYBMBSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 316.41, ALogP 1.37, HBA 5, HBD 3, PSA 93.17, QED 0.78
Compound (SMILES): NCCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: XJERPGWSYRLFFC-AULYBMBSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 316.41, ALogP 1.5, HBA 5, HBD 3, PSA 107.16, QED 0.78
Compound (SMILES): CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: QLSPDZMEKDDYAE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.39, ALogP 0.82, HBA 5, HBD 3, PSA 84.97, QED 0.76
Compound (SMILES): NCCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: SQNUVKZRLAKKTO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 301.39, ALogP 0.95, HBA 5, HBD 3, PSA 98.96, QED 0.77
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: XDLMBKSOZBNSJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor by PDSP assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: JNTCDPCWBMWYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor by PDSP assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Br)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BINQFCRFCWOLJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor by PDSP assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cn3)C2=O)c(O)c1
InChIKey: PFNIPVRYLSNESB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 683.6, ALogP 6.28, HBA 8, HBD 3, PSA 138.29, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: GHBSEBSMHLRBTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.87, ALogP 5.7, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: ADFNBVCUNARPQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 549.05, ALogP 6.35, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JHRFCGXRLWMAKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 487.43, ALogP 3.75, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: YDGSENSUZKXRDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.09, ALogP 5.36, HBA 7, HBD 3, PSA 83.57, QED 0.23
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
InChIKey: XKKGXXXXAQKVRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 565.12, ALogP 6.52, HBA 6, HBD 3, PSA 74.34, QED 0.2
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: IYWCOZMVACEZGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 581.12, ALogP 5.75, HBA 7, HBD 3, PSA 83.57, QED 0.16
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: MTWCULNGBZCYBX-OALUTQOASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of GST-tagged full length human recombinant LYNA expressed in baculovirus using Fluorescein-Poly GT as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: BLMBNKDQXGINRE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.51, ALogP 3.29, HBA 5, HBD 5, PSA 140.9, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1
InChIKey: GJTSGDBPSODHKH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1
InChIKey: UGYAZGXSMRGKRD-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.57, ALogP 4.45, HBA 5, HBD 5, PSA 140.9, QED 0.21
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KQJWWWZXJNOLQF-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.57, ALogP 3.92, HBA 6, HBD 5, PSA 146.47, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: IDOAXNXBZZZOFX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human full length recombinant His-tagged PLK1 expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIKey: VMSLCPKYRPDHLN-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.47, ALogP 4.25, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)C(c3ccccc3)C2)c1
InChIKey: CTCGRQVHZGKQJF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.54, ALogP 4.57, HBA 5, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIKey: GWLPLKIBBKZUGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: XVRHEEOCNTZUNF-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is based on the ability of the LXR-LBDs (LXRα and LXRβ) to recruit and interact with a co-activator peptide. This assay was run in agonist mode, to characterize compounds of the invention that exhibit LXR agonist activity, and in antagonist mode to characterize compounds of the invention having LXR antagonist activity and which cause a concentration-dependent release of the co-activator peptide in the presence of the full LXR agonist T0901317. The interaction between glutathione S-transferase (GST)-tagged, recombinant human LXRα-LBD or LXRβ-LBD and fluorescein-conjugated co-activator peptide SRC2-3 (Cat# PV4588, Life Technologies, Grand Island, N.Y.) was measured via time resolved-fluorescence resonance energy transfer (TR-FRET). The assay was performed in 96-well half-area black Opti-plates (Cat# 3686, Corning, Lowell, Mass.) in 20 mM TRIS-HCl buffer, pH 8, containing 150 mM NaCl and 5 mM DDT in a total volume of 80 μL. Test compounds were dissolved in DMSO, and semi-log (3.162×) serial dilutions were also prepared in DMSO, as 40× solutions.
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: YTEDTWJJQBCOTI-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is based on the ability of the LXR-LBDs (LXRα and LXRβ) to recruit and interact with a co-activator peptide. This assay was run in agonist mode, to characterize compounds of the invention that exhibit LXR agonist activity, and in antagonist mode to characterize compounds of the invention having LXR antagonist activity and which cause a concentration-dependent release of the co-activator peptide in the presence of the full LXR agonist T0901317. The interaction between glutathione S-transferase (GST)-tagged, recombinant human LXRα-LBD or LXRβ-LBD and fluorescein-conjugated co-activator peptide SRC2-3 (Cat# PV4588, Life Technologies, Grand Island, N.Y.) was measured via time resolved-fluorescence resonance energy transfer (TR-FRET). The assay was performed in 96-well half-area black Opti-plates (Cat# 3686, Corning, Lowell, Mass.) in 20 mM TRIS-HCl buffer, pH 8, containing 150 mM NaCl and 5 mM DDT in a total volume of 80 μL. Test compounds were dissolved in DMSO, and semi-log (3.162×) serial dilutions were also prepared in DMSO, as 40× solutions.
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.47, ALogP 3.39, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIKey: HXOUVMGQDQYWNM-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is based on the ability of the LXR-LBDs (LXRα and LXRβ) to recruit and interact with a co-activator peptide. This assay was run in agonist mode, to characterize compounds of the invention that exhibit LXR agonist activity, and in antagonist mode to characterize compounds of the invention having LXR antagonist activity and which cause a concentration-dependent release of the co-activator peptide in the presence of the full LXR agonist T0901317. The interaction between glutathione S-transferase (GST)-tagged, recombinant human LXRα-LBD or LXRβ-LBD and fluorescein-conjugated co-activator peptide SRC2-3 (Cat# PV4588, Life Technologies, Grand Island, N.Y.) was measured via time resolved-fluorescence resonance energy transfer (TR-FRET). The assay was performed in 96-well half-area black Opti-plates (Cat# 3686, Corning, Lowell, Mass.) in 20 mM TRIS-HCl buffer, pH 8, containing 150 mM NaCl and 5 mM DDT in a total volume of 80 μL. Test compounds were dissolved in DMSO, and semi-log (3.162×) serial dilutions were also prepared in DMSO, as 40× solutions.
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.55, ALogP 3.62, HBA 7, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)s2)ccc1CO
InChIKey: NLDOCDWHNYIGKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 595.69, ALogP 5.72, HBA 6, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P35913
Assay: Inhibition of human PDE6AB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
InChIKey: UMJCCCZKGYJSIX-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q99R76
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LGWACEZVCMBSKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P13Kgamma (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.43, ALogP 0.97, HBA 10, HBD 1, PSA 117.1, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.82, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(-c5cn[nH]c5)ccc4c2C3=O)cn1
InChIKey: JRJKATLTRNXYCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Competitive inhibition of FLT3 ITD mutant (unknown origin) in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.58, HBA 5, HBD 2, PSA 82.6, QED 0.4
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4cnco4)c3)c2N1
InChIKey: PCFCRYVUCIKPFE-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 5607 nM (pChEMBL 5.25)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 3, PSA 96.26, QED 0.66
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIKey: BOYFTCVHQXVDDZ-GICMACPYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 12109 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.43, ALogP 4.3, HBA 4, HBD 2, PSA 58.95, QED 0.74