lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting method
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCF)c4)nc3c2)c1
InChIKey: SEVOZKSFLJRZMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 5.03, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting method
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of Flag/His-tagged human MAPK15 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 706.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
InChIKey: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 898, ALogP 5.28, HBA 7, HBD 7, PSA 226.25, QED 0.05
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of GST-tagged human CASK incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
InChIKey: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 898, ALogP 5.28, HBA 7, HBD 7, PSA 226.25, QED 0.05
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate preincubated for 3 hrs followed by substrate addition measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of GST-tagged human CAMKK2 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
InChIKey: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 898, ALogP 5.28, HBA 7, HBD 7, PSA 226.25, QED 0.05
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate preincubated for 1 hrs followed by substrate addition measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate measured after 1 hrs by fluorescence release assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(F)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: BHHHXEBUWSCUKJ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CCC(C3)N4CC(=O)N(C)C)cc12
InChIKey: KVGQDSFULOZQGC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.51, ALogP 4.23, HBA 4, HBD 1, PSA 61.46, QED 0.63
Compound (SMILES): NC(=O)/C=C/c1c[nH]c2ncnc(OCc3cccc(F)c3)c12
InChIKey: KFTLSWHJVMUFGV-SNAWJCMRSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.3, ALogP 2.17, HBA 4, HBD 2, PSA 93.89, QED 0.71
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human N-terminal GST-tagged CDK4/cyclin D1 expressed in baculovirus infected Sf9 insect cells using retinoblastoma (792 to 928 residues) as substrate after 30 mins by gamma32P-ATP based scintillation counting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: IXKZSUCNHLIGKK-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.84, ALogP 3.83, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2ccc3nc(N(C)C)nc(NCc4ccc(NC(=O)c5ccc(F)cc5)cc4)c3c2)cn1
InChIKey: WVEQLRDSEPTHHS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.63, ALogP 5.83, HBA 7, HBD 2, PSA 86.28, QED 0.26
Compound (SMILES): Cc1ccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIKey: BIWLMYQUTFMBFS-UIOOFZCWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 593.71, ALogP 3.19, HBA 7, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): Cc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: MMDDRHAWZGATAZ-VMPITWQZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.39, ALogP 5.1, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(/C=C\c3ccccc3)ccc2n1
InChIKey: WMKOLTJBLAFZLR-HJWRWDBZSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2941 nM (pChEMBL 5.53000020980835)
Descriptors: MW 517.61, ALogP 6.87, HBA 5, HBD 2, PSA 70.15, QED 0.22
Compound (SMILES): CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: MQQKNRHAEQPIFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.6, ALogP 3.48, HBA 9, HBD 2, PSA 93.54, QED 0.45
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(Br)cc(C)c2n1
InChIKey: HENJNCNHECLTNG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 510.82, ALogP 6.26, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12
InChIKey: GKPYSXKYDOSNMQ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.82, ALogP 5.43, HBA 2, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(NCCc3ccccn3)nc2c1
InChIKey: DZXTZSYPFBOUDK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.59, ALogP 5.99, HBA 6, HBD 3, PSA 91.83, QED 0.23
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: UMBOVTDDENNROQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 4.14, HBA 6, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): Cl.O=c1c(Cc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: SZJXFLXCBSSIOM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.62, ALogP 4.65, HBA 7, HBD 2, PSA 75.08, QED 0.42
Compound (SMILES): Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: FDQIPUBUNUJHCQ-KRWDZBQOSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.53, ALogP 5.57, HBA 5, HBD 2, PSA 70.15, QED 0.41
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: WXSSIYMIGMSYTG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.31, ALogP 3.81, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: HLNQSJIESOMOAR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.49, ALogP 3.46, HBA 8, HBD 2, PSA 120.3, QED 0.43
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin E expressed in baculovirus infected Sf9 insect cells using retinoblastoma (792 to 928 residues) as substrate after 30 mins by gamma32P-ATP based scintillation counting analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C/C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: GXGMIHAYJQXAAS-ZHACJKMWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.88, HBA 8, HBD 2, PSA 134.71, QED 0.38
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(F)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: CMWBJBAILPBLIB-WCBMZHEXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.75, ALogP 3.38, HBA 6, HBD 0, PSA 75.98, QED 0.62
Compound (SMILES): Cc1ccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIKey: BIWLMYQUTFMBFS-UIOOFZCWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.71, ALogP 3.19, HBA 7, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): Cc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: MMDDRHAWZGATAZ-VMPITWQZSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.39, ALogP 5.1, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: WXSSIYMIGMSYTG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.31, ALogP 3.81, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: HLNQSJIESOMOAR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 448.49, ALogP 3.46, HBA 8, HBD 2, PSA 120.3, QED 0.43
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9 (1 to 372 residues)/cyclin T1 (1 to 726 residues) in presence of 33P-ATP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(/C=C/C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: GXGMIHAYJQXAAS-ZHACJKMWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.88, HBA 8, HBD 2, PSA 134.71, QED 0.38
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: IXKZSUCNHLIGKK-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.84, ALogP 3.83, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: MMDDRHAWZGATAZ-VMPITWQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.39, ALogP 5.1, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 co-expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): CNS(=O)(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: ZLADDXGUXPSLGC-FQEVSTJZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 475.58, ALogP -0.36, HBA 10, HBD 2, PSA 142.7, QED 0.59
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillation counting
Measurement: Ki = 8098 nM (pChEMBL 5.090000152587891)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12
InChIKey: WNMRXNCXRGFIHO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 597.66, ALogP 1.09, HBA 12, HBD 3, PSA 188.53, QED 0.19
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: UMBOVTDDENNROQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.14, HBA 6, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK2/cyclin A expressed in baculovirus expression system using retinoblastoma (792 to 928 residues) as substrate after 30 mins by gamma32P-ATP based scintillation counting analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): CNS(=O)(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: ZLADDXGUXPSLGC-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki < 0.28 nM (pChEMBL 9.553000450134277)
Descriptors: MW 475.58, ALogP -0.36, HBA 10, HBD 2, PSA 142.7, QED 0.59
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin E expressed in baculovirus expression system after 30 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): Cc1c(C)n(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: GQPCGGQDQRAYCE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin)/NCOR2 (unknown origin) using acetyl-Lys(Ac)-AMC as substrate preincubated for up to 3 hrs followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/CycT1 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62