lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: VAQTZTINFQWWJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 547.67, ALogP 5.1, HBA 9, HBD 2, PSA 119.78, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: AJAYMEAWIMWBDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 547.62, ALogP 4.24, HBA 9, HBD 2, PSA 136.85, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CO)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: YAMUKCURZRBVDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.62, ALogP 3.21, HBA 10, HBD 3, PSA 157.08, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
InChIKey: NFNSNATUTNQYFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR autophosphorylation in human LoVo cells incubated for 2 hrs followed by EGF-stiumlation for 10 mins by ELISA
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 590.69, ALogP 3.78, HBA 10, HBD 2, PSA 140.09, QED 0.26
Compound (SMILES): C[C@@H]1CC(=O)Nc2ccccc2N1
InChIKey: BBPWQLMHOSRDMA-SSDOTTSWSA-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 = 2129 nM (pChEMBL 5.670000076293945)
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: 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 > 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: 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 = 8617 nM (pChEMBL 5.070000171661377)
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: 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 = 3675 nM (pChEMBL 5.429999828338623)
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: 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 = 652 nM (pChEMBL 6.190000057220459)
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: 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 = 493 nM (pChEMBL 6.309999942779541)
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)N[C@H](C)c3ccccc3)c2N1
InChIKey: GHJLEIJLRPAVKG-CHWSQXEVSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.4, ALogP 3.32, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2N1
InChIKey: GHJLEIJLRPAVKG-OLZOCXBDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.4, ALogP 3.32, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1
InChIKey: JEBBTERGOBWNKM-SECBINFHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.32, ALogP 1.75, HBA 5, HBD 3, PSA 96.26, QED 0.8
Compound (SMILES): CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1
InChIKey: ALHJMMFOEMZRDZ-ZYHUDNBSSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.37, ALogP 2.7, HBA 5, HBD 3, PSA 96.26, QED 0.8
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(C(=O)NC3CCOc4ccccc43)c2N1
InChIKey: ORMYMARBHUUXAQ-KEKZHRQWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.41, ALogP 3.08, HBA 4, HBD 3, PSA 79.46, QED 0.78
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: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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(cnn4C)c3)c2N1
InChIKey: ZRMBMFKNJXZVOF-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.37, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C(N)=O)nn4C)c2N1
InChIKey: SYEXTYCMJGDJHE-SNVBAGLBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 349.39, ALogP 2.48, HBA 5, HBD 3, PSA 102.04, QED 0.66
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1
InChIKey: BVGBDKUISALXAL-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.38, ALogP 3.25, HBA 5, HBD 2, PSA 82.74, QED 0.72
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: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CBP at 17 uM by isothermal titration calorimetry
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): C[C@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
InChIKey: BFTKDWYIRJGJCA-ZDUSSCGKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.46, ALogP 3.78, HBA 6, HBD 2, PSA 76.77, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CJLWKFUIIJXJBZ-PMQPHXACSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 120 mins by fluorescence analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIKey: JPZHGBZYRNZXPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.47, ALogP 2.59, HBA 7, HBD 2, PSA 101.54, QED 0.54
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
InChIKey: USULOOHPZFLJHY-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 388.48, ALogP 2.95, HBA 7, HBD 3, PSA 110.33, QED 0.5
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.53, ALogP 3.73, HBA 7, HBD 3, PSA 110.33, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: YUSROMRPOFFTMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 2.36, HBA 8, HBD 2, PSA 105.68, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccn(C)c23)c1
InChIKey: NYCXATWLUSZHMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.44, ALogP 1.69, HBA 7, HBD 2, PSA 92.15, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1
InChIKey: WAOIOMNKIUTNHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.42, ALogP 1.68, HBA 6, HBD 3, PSA 103.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: BWIUPWHYSIZHBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.55, ALogP 2.76, HBA 8, HBD 2, PSA 105.68, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: QYAZLRALCQRFSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.63, ALogP 2.45, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: KFBXNJYHMZCVDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.49, ALogP 2.36, HBA 8, HBD 2, PSA 105.68, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: NRHLZORMVVHHTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: CBKNUIDRLNIWKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1
InChIKey: POLFXEZBQNZFED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.47, ALogP 3.25, HBA 9, HBD 2, PSA 120.9, QED 0.45
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(S(=O)(=O)NC)ccc3OCC(F)(F)F)c2cc1OC
InChIKey: FFLPSTMYRDDWDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.47, ALogP 3.63, HBA 8, HBD 2, PSA 111.67, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: TUINBAPNAKPWHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 500.5, ALogP 3.64, HBA 8, HBD 2, PSA 111.67, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: BCPFKHJCHDHGPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.58, ALogP 3.32, HBA 9, HBD 2, PSA 114.91, QED 0.34
Compound (SMILES): c1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3[nH]ncc3c21
InChIKey: QPVVONUJDZMFFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length (His)6-tagged Pim-3 expressed in insect Sf21 cells using RSRHSSYPAGT as substrate measured for 30 mins by [gamma-33P]ATP-based kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.33, ALogP 4.83, HBA 1, HBD 3, PSA 60.26, QED 0.37
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: RZZQOPUUGKMRNW-AOYPEHQESA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 595.5, ALogP 6.99, HBA 4, HBD 2, PSA 50.72, QED 0.22
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: RZZQOPUUGKMRNW-AZGAKELHSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 595.5, ALogP 6.99, HBA 4, HBD 2, PSA 50.72, QED 0.22
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 expressed in HEK293 cells assessed as inhibition of peak tail current by patch clamp assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 609.53, ALogP 7.38, HBA 4, HBD 2, PSA 50.72, QED 0.2
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-WXVAWEFUSA-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 = 23000 nM (pChEMBL 4.639999866485596)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: 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 = 7000 nM (pChEMBL 5.159999847412109)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 5300 nM (pChEMBL 5.28000020980835)
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: 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 = 90 nM (pChEMBL 7.050000190734863)
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: 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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.39, ALogP 0.95, HBA 5, HBD 3, PSA 98.96, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BUPWRVZPJSKPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Cl)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: GAYLOFFMHJGQGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: MWFZYQUTLKJXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ONFDAKKUFGLFCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(F)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: IBUMFGNXKGSINW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Cl)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: PRFJYQRGYKAFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Br)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BZDICMOFJNLEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(I)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: NKAJUTFUNHKPHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: XDLMBKSOZBNSJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2I)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: RNRJJFLLKJWVTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1
InChIKey: USLVVQDIRKDBSF-HKWRFOASSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.5, ALogP 2.44, HBA 8, HBD 2, PSA 175.16, QED 0.39
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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 683.6, ALogP 6.28, HBA 8, HBD 3, PSA 138.29, QED 0.12
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: PPRJOMHKRXELRQ-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 358.2, ALogP 3.63, HBA 4, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(N)=O)cc23)c1
InChIKey: JPUXGMPWGVEAMX-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 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 303.33, ALogP 2.85, HBA 4, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1
InChIKey: WVXFPLPIKDKMON-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.34, ALogP 3.31, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HAQCJWCZBZBVHO-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.74, ALogP 3.66, HBA 4, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HNTRYOBVOOQKFI-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.75, ALogP 4.12, HBA 4, HBD 2, PSA 66.91, QED 0.76
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 wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.87, ALogP 5.7, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: GBYAVSVYSJQDNZ-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.9, ALogP 3.62, HBA 6, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: VXROMVYZCFBGLT-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.93, ALogP 4.77, HBA 5, HBD 3, PSA 82.18, QED 0.51
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 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 549.05, ALogP 6.35, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCOCC4)cc23)cc1Cl
InChIKey: LGBSKUTVIKIYQF-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 460.97, ALogP 3.78, HBA 6, HBD 3, PSA 74.34, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCCCC4)cc23)cc1Cl
InChIKey: OISUOPIGXVGIBE-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.99, ALogP 4.94, HBA 5, HBD 3, PSA 65.11, QED 0.45