lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: GDGJMHSGANQKMG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 363.28
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: VGMHPKSVFAHOHY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 377.3
Compound (SMILES): C=CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: VJOGHLHRLFZUCO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by secondary Lineweaver-Burk plot
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.23
Compound (SMILES): Cc1nc(-c2ccc(OCc3ccccc3)c(C#N)c2)[se]c1C(=O)O
InChIKey: VWPQHAKPTFXZFI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 397.29
Compound (SMILES): Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)[se]c1C(=O)O
InChIKey: ZEOSJTLLZKNHCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 349.25
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(C#N)c2)[se]c1C(=O)O
InChIKey: OZQRSDCVZYGMMZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 361.26
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: FLAOLXIVHDPGJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.34, ALogP 2.34, HBA 9, HBD 0, PSA 91.61, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5[nH]ncc5s4)c3n2)cn1
InChIKey: LHOBRKZKLMMCMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.37, ALogP 1.61, HBA 9, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HWQZQGUNPZBXNP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.34, ALogP 1.32, HBA 9, HBD 0, PSA 91.61, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncnn5c4)c3n2)cn1
InChIKey: KZNUZLHBMRLQDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5n4)c3n2)cn1
InChIKey: UCCNXLVEXBEUPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.33, ALogP 0.71, HBA 10, HBD 0, PSA 104.5, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: ISNHVHLUWBRXFP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.34, ALogP 1.32, HBA 9, HBD 0, PSA 91.61, QED 0.49
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: CJPJJYCEWORKFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.36, ALogP 0.4, HBA 10, HBD 2, PSA 136.11, QED 0.46
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HNVLBGNNYXOXLM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.37, ALogP 0.77, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: KJSAUKUYSFCYRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.37, ALogP 0.77, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: SLJLWGBRXYDTGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.33, ALogP 1.97, HBA 9, HBD 1, PSA 115.88, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: IUWFAMFUGQUBJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.38, ALogP 2.82, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): OCCn1cc(-c2cnc3nnn(Cc4c[nH]c5ncccc45)c3n2)cn1
InChIKey: RZHXWRMPIDZVPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.37, ALogP 1, HBA 9, HBD 2, PSA 123.22, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: LLJLMQVEVSKRLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.33, ALogP 0.94, HBA 9, HBD 1, PSA 115.88, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cnccc5s4)c3n2)cn1
InChIKey: NUQQUEASPDIYAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 348.4, ALogP 2.28, HBA 9, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): FC(F)(F)Cn1cc(-c2cnc3nnn(Cc4ccn5nccc5c4)c3n2)cn1
InChIKey: ACOZYEDLBCELKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.34, ALogP 2.34, HBA 9, HBD 0, PSA 91.61, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1
InChIKey: YGJRLRBTLKGBSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.34, ALogP 1.47, HBA 9, HBD 1, PSA 134.74, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1
InChIKey: HSRDGJFPXDGZFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.35, ALogP 1.85, HBA 9, HBD 0, PSA 110.47, QED 0.49
Compound (SMILES): Fc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cc1
InChIKey: ARNKXFZQMPFVOP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.33, ALogP 2.35, HBA 7, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): Fc1ccc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cc1
InChIKey: KSXMRXXLZBWMGB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.34, ALogP 2.72, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccn2nccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: ACLCUVGFTFQZNS-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.4, ALogP 1.33, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): C[C@H](c1ccn2nccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: ACLCUVGFTFQZNS-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.4, ALogP 1.33, HBA 10, HBD 1, PSA 111.84, QED 0.49
Compound (SMILES): CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin)
Measurement: IC50 > 36 nM (pChEMBL 7.443999767303467)
Descriptors: MW 470.53, ALogP 7.04, HBA 5, HBD 0, PSA 79.11, QED 0.28
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: PWPMKDORTALZSG-XZWHSSHBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 856.62, ALogP 4.14, HBA 10, HBD 4, PSA 179.27, QED 0.15
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O
InChIKey: HTLWMOKBJQKDIJ-WJOKGBTCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 633.79, ALogP 3.93, HBA 7, HBD 2, PSA 114.89, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: VYZBTXNQZFXJHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: STKRPQBTVZSWNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: ZFQIMJKKFWQMBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.22, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: RDGSMSLOEKXETJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.31, ALogP 2.49, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1C
InChIKey: KNVLMNKVHMDRKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1
InChIKey: GODVCPDAEMPHTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.35, ALogP 2.22, HBA 5, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: BTLZWDLPNDTPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.34, ALogP 2.39, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: CRWZJCFVPGFHRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: CKGNTOHGLMLZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.33, ALogP 1.92, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: SZKWZWDRRWMOLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1F)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: HNABGDBYDRJYOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1cccc(Cl)c1F)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: TZMBHWGZSZLKAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.76, ALogP 3, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: YJCIOHLDVOHJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.76, ALogP 3, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1cc(F)c(F)c(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: VQWSQLSPVDZODO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.3, ALogP 2.63, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: RBJOSAOJJYPLJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.33, ALogP 2.21, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Cc2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: IHUNJZMUJLLJET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.34, ALogP 2.27, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1O
InChIKey: NFJPMOLYFYVIAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccccc2F)[nH]c(=O)c1O
InChIKey: IAEQPAJVJCMHCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)[nH]c(=O)c1O
InChIKey: YXSUPAQPJMXEAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.22, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccc(F)c2)[nH]c(=O)c1O
InChIKey: QRLIEXSZMDANDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): Cc1csc(Nc2nc(-c3nccs3)cs2)n1
InChIKey: MTDICDDISWICOM-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant Sphk1 after 30 mins by ADP2 fluorescence intensity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.4, ALogP 3.78, HBA 7, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: IYXJFNAYJSQZSH-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.02, ALogP 4.05, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-FIXDAVPBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-KTIHBUSBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1
InChIKey: WWEXFJSAHWQFBA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 157.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.63, ALogP 6.3, HBA 3, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): Clc1ccc(C(CCN2CC=C(Cc3ccccc3)CC2)N2CCCC2)cc1Cl
InChIKey: AAXDLPLNFKHHPR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 291.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.44, ALogP 6.4, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Clc1ccc(C(CCN2CCOCC2)N2CCCC2)cc1Cl
InChIKey: UPVLRNUPSLZGHM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.3, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CN(C)CCC(c1cc2ccccc2s1)N1CCOCC1
InChIKey: JQUXSYNGQWDWDG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1456.3 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.46, ALogP 3.23, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CCC(c1cc2ccccc2s1)N1CCCC1
InChIKey: FFTJRFHZXXMTTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1csc2ccccc12)N1CCOCC1
InChIKey: SWBSCJHQPHFHOQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2541.5 nM (pChEMBL 5.590000152587891)
Descriptors: MW 304.46, ALogP 3.23, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CCC(c1csc2ccccc12)N1CCCC1
InChIKey: QHRPNPFRUGWUJT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 249.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: KEGBICCDHKITSP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 477.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.26, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: JDOZNEHOYKLUQH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 633.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.29, ALogP 4.47, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIKey: SWFPZMNSOVHJBG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 427.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.28, ALogP 2.89, HBA 3, HBD 1, PSA 18.51, QED 0.9
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: RTJQGAYVHIKRGT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 205.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 301.26, ALogP 4.08, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccc2cc(C(CCN(C)C)N3CCCC3)ccc2c1Cl
InChIKey: NTSASDUHAQEZEA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 373.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.9, ALogP 4.59, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CC)CCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NYBUFVNFJIAWTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 362.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 329.32, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-SMOZNVCYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC[C@@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: AMKRUSAWHXIGES-HFXUHXBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.01, ALogP 3.91, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC[C@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: AMKRUSAWHXIGES-QUZZAMIASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.01, ALogP 3.91, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-REDKUUPNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)C[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: MCGBRPPVNAYOKQ-YOMUGFJLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.97, ALogP 2.7, HBA 4, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-LDJQZATESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC(=O)CCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: FPRLELFWIAKJTK-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MIP-1alpha induced chemotaxis after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.02, ALogP 3.48, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: VFHUVLOTZSSZDR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 355.44, ALogP 5.53, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to DRAK1 (unknown origin)
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC
InChIKey: HHLFERIUOTYKKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to DRAK1 (unknown origin)
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.5, ALogP 4.89, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: QVADIDYLQUXJQI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 4.77, HBA 4, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): CC(c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: RGULXVMJKXEFTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: RGULXVMJKXEFTA-MERQFXBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): COc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIKey: UVRPPMSZRVZEQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55
Compound (SMILES): COc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIKey: NWWRESDGJBKCNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55
Compound (SMILES): CC(c1cc(O)c2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: GWQKDKZHNFGLEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CC(c1cc(O)cc2oc(=O)c3ccccc3c12)N(C)C.Cl
InChIKey: RRRZVWSHNZJACH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIKey: ZMXWTNRMUWBBRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIKey: POVCJPCXDJKDQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CN(CCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: YCPZOCGKKJAVJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.46, ALogP 4.18, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): COc1cccc(CN(C)CCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: GUPUZWRGJITBCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.48, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: IHQOPGPYTRMDJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.55, ALogP 5.01, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cccc(CC2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: LWWYSSYDRVEIDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.58, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): O=c1oc2cc(OCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: OHDDRPINWQDGEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 3.87, HBA 5, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): COc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: CACFQCMXTYRFGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.56, ALogP 3.88, HBA 6, HBD 0, PSA 55.15, QED 0.51
Compound (SMILES): CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: HUWWMDRBFQAIAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.48, ALogP 4.57, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: ITYHQJQWDFKQFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.51, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.4
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: MJJPABBWHSSTTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.58, ALogP 5.4, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): COc1cccc(CC2CCN(CCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: RHYLMHYJQBEFDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.6, ALogP 5.4, HBA 5, HBD 0, PSA 51.91, QED 0.33
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: KMFIWXMOTHJQAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.56, ALogP 4.26, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): COc1cccc(CN2CCN(CCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: JPCDBTHAWPVJLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 462.59, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.37
Compound (SMILES): CN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: WSKTVSBIHWPZCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): COc1cccc(CN(C)CCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: KEYLOFFNMVKPSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 421.54, ALogP 4.97, HBA 5, HBD 0, PSA 51.91, QED 0.36
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: GTVSDMPQZNLHNQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.6, ALogP 5.79, HBA 4, HBD 0, PSA 42.68, QED 0.33