lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1Cl
InChIKey: WEGHHPFXCHFJFR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 344.2, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1ccc(Cl)c(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: XEBSFQDAOYDIMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1cc(Cl)cc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: YPLADSZZPCZLET-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccc4[nH]ncc4c3)on2)cc1
InChIKey: WKWGFJFNCXAUEX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 275.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12
InChIKey: XFHCSNRQFQRLHZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 290.33, ALogP 3.39, HBA 4, HBD 2, PSA 80.73, QED 0.61
Compound (SMILES): CCCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: OHLKBSAOSZPTFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: PYWUGDQVHDHKLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 242.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cc(CN2CCCCC2)no1
InChIKey: ZTUKHYNMEWPBNZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 282.35, ALogP 3.2, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): Cc1nnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)s1
InChIKey: KINQBFBTEKKXKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.53, ALogP 2.52, HBA 9, HBD 1, PSA 91.55, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1
InChIKey: CPJUKTSXUBHIDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.55, ALogP 1.98, HBA 8, HBD 3, PSA 123.55, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2nc(Nc3ccccn3)c3cccn3n2)CC1
InChIKey: OATDYDXOJKSFHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.49, ALogP 2.76, HBA 7, HBD 1, PSA 78.66, QED 0.54
Compound (SMILES): CC(C)n1cnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)c1
InChIKey: JBGHJFSFWWBYMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.54, ALogP 3.14, HBA 8, HBD 1, PSA 83.59, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2nc(Nc3nccs3)c3cccn3n2)CC1
InChIKey: VPADVEKHFFJWJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.51, ALogP 2.82, HBA 8, HBD 1, PSA 78.66, QED 0.54
Compound (SMILES): CC1(c2cc(Nc3nc(N4CCN(C(=O)Cc5ccccc5)CC4)nn4cccc34)n[nH]2)CC1
InChIKey: OTQMUWZYUOZEJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.55, ALogP 3.14, HBA 7, HBD 2, PSA 94.45, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1
InChIKey: LIJMMAIKLORKRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 416.49, ALogP 2.4, HBA 7, HBD 2, PSA 94.45, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(N3CCNCC3)nn3cccc23)n[nH]1
InChIKey: ORCXWVGSUSIELN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.35, ALogP 0.91, HBA 7, HBD 3, PSA 86.17, QED 0.67
Compound (SMILES): CCC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1
InChIKey: NWZRTRKZGVMZIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.42, ALogP 1.56, HBA 7, HBD 2, PSA 94.45, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)N(C)C)CC3)nn3cccc23)n[nH]1
InChIKey: PCXPNJOIYHRNLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 369.43, ALogP 1.31, HBA 7, HBD 2, PSA 97.69, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nn3cccc23)n[nH]1
InChIKey: BADQVFCFXXWJOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.46, ALogP 2.47, HBA 7, HBD 2, PSA 94.45, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nn3cccc23)n[nH]1
InChIKey: CJPGWGLZKUWPFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.52, ALogP 2.79, HBA 7, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nn3cccc23)n[nH]1
InChIKey: PUCOEOFFWWBOGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.49, ALogP 2.78, HBA 7, HBD 2, PSA 94.45, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1
InChIKey: RJGZGYBLGZGBNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.49, ALogP 2.78, HBA 7, HBD 2, PSA 94.45, QED 0.53
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C#N)CC3)nn3cccc23)n[nH]1
InChIKey: WEOQBMCUCUCMON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.47, ALogP 2.34, HBA 8, HBD 2, PSA 118.24, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn3cccc23)n[nH]1
InChIKey: ZAKOKIKZDMKTLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.47, ALogP 2.34, HBA 8, HBD 2, PSA 118.24, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1
InChIKey: LQCRFQWAROOYGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 432.49, ALogP 2.48, HBA 8, HBD 2, PSA 103.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4Cl)CC3)nn3cccc23)n[nH]1
InChIKey: GSWUREBNRYSHSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.91, ALogP 3.12, HBA 7, HBD 2, PSA 94.45, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4Br)CC3)nn3cccc23)n[nH]1
InChIKey: XZADAEFCZNLPHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 481.36, ALogP 3.23, HBA 7, HBD 2, PSA 94.45, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4S(C)(=O)=O)CC3)nn3cccc23)n[nH]1
InChIKey: CHBAPBLNNGSPAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 480.55, ALogP 1.87, HBA 9, HBD 2, PSA 128.59, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4C)CC3)nn3cccc23)n[nH]1
InChIKey: MOTZDDUFTNAMKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.52, ALogP 2.7, HBA 7, HBD 2, PSA 94.45, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1
InChIKey: LTGPUQZRLFLMGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.52, ALogP 2.7, HBA 7, HBD 2, PSA 94.45, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nn3cccc23)n[nH]1
InChIKey: XAWQBFNSUIBUSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 434.48, ALogP 2.53, HBA 7, HBD 2, PSA 94.45, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)nn3cccc23)n[nH]1
InChIKey: TZFDRICFHMOYIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 434.48, ALogP 2.53, HBA 7, HBD 2, PSA 94.45, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1
InChIKey: VGBCROSCXXBWEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.52, ALogP 2.4, HBA 8, HBD 2, PSA 103.68, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn3cccc23)n[nH]1
InChIKey: PEWNLAZCWLHUMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.93, ALogP 3.05, HBA 7, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(F)cc4F)CC3)nn3cccc23)n[nH]1
InChIKey: XHTUTACCUMHKNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.47, ALogP 2.67, HBA 7, HBD 2, PSA 94.45, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(N3CCN(C(=O)Cc4c(F)cc(Cl)cc4F)CC3)nn3cccc23)n[nH]1
InChIKey: QYPLCRVWZFTORG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.91, ALogP 3.33, HBA 7, HBD 2, PSA 94.45, QED 0.45
Compound (SMILES): COc1cc(O)cc([C@@H]2CC(=O)O[C@H]2C)c1
InChIKey: WOPKZRHXULYHMT-WRWORJQWSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as p-NPB hydrolysis by ELISA
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 222.24, ALogP 1.82, HBA 4, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): COc1cc([C@@H](O)[C@H](C)O)ccc1O
InChIKey: PZKYCBMLUGVAGH-WKEGUHRASA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as p-NPB hydrolysis by ELISA
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 198.22, ALogP 0.81, HBA 4, HBD 3, PSA 69.92, QED 0.67
Compound (SMILES): COc1cc([C@H](O)[C@H](C)O)ccc1O
InChIKey: PZKYCBMLUGVAGH-QUBYGPBYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as p-NPB hydrolysis by ELISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 198.22, ALogP 0.81, HBA 4, HBD 3, PSA 69.92, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KBVAAPQYHHBNTR-RNODOKPDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.81, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(F)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: XHPMIULCKXSQTF-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HXCGPVMBDWBTBG-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: HGJPZVDXODRCRP-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 5.37, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/O)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: ZNQLLDCABLWAAE-PDGJQUPESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 4.62, HBA 4, HBD 4, PSA 80.64, QED 0.3
Compound (SMILES): CO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: NVEUCWLHZIYXOL-JLTWWTHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.49, ALogP 4.79, HBA 4, HBD 3, PSA 69.64, QED 0.45
Compound (SMILES): CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: RVNWJSHHOWQTNT-SYWQUHTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 391.52, ALogP 5.18, HBA 4, HBD 3, PSA 69.64, QED 0.42
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KYVMBWDMSYIENK-HXVXYLRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.57, ALogP 5.96, HBA 4, HBD 3, PSA 69.64, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YENJQTUDPVMEAA-CJJDCIQDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 453.59, ALogP 6.36, HBA 4, HBD 3, PSA 69.64, QED 0.24
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: KNWLEZZYMSWSII-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: FEMGRFJEGDQZBL-XQTZDJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.48, ALogP 5.35, HBA 3, HBD 3, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: WHYJKLKNLKBEKQ-YEJXKQKISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.45, ALogP 4.68, HBA 3, HBD 3, PSA 71.84, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: AZZFDTTVGWXWEX-VTBUKHSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 5.41, HBA 3, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HYZGNFIJTUJTBY-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: RYQSXLJYWKYPCX-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KXNPOCDDDALEBH-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: ZMOSJMQBESNCHA-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 5.83, HBA 2, HBD 3, PSA 48.05, QED 0.49
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: PIYPSTIVNHVVBW-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O
InChIKey: LLXFDJBUWABDDG-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.84, ALogP 5.3, HBA 2, HBD 3, PSA 48.05, QED 0.55
Compound (SMILES): C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: FXAJZMRVNZSWPK-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: XRYJPXTUVITKHR-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.38, ALogP 4.92, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIKey: OKAULKUIKJJWBO-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.83, ALogP 5.44, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(Cl)c(-c3cccc4cc[nH]c34)c2Cl)NC(C)(C)[C@@H]1O
InChIKey: YGMLWTSGRUHJEE-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.3, ALogP 5.81, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O
InChIKey: KEOBSGVCNPPEQR-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): Cc1ccc2c(O)c(C(=O)O)ccc2n1
InChIKey: VUKWLYLGIHTCKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 203.2, ALogP 1.95, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: PLRZDAARMASYET-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 520.56, ALogP 5.42, HBA 6, HBD 1, PSA 76.53, QED 0.37
Compound (SMILES): COC(Cc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: IHQHQYDJCSAWCM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.58, ALogP 6.07, HBA 6, HBD 0, PSA 65.53, QED 0.29
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NCC(O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: FLILCMVWRWFVSR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 535.57, ALogP 5.29, HBA 7, HBD 2, PSA 88.56, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(N4CCC(N5CCN(c6ccc(C(F)(F)F)cc6)CC5)C4=O)cc3)oc12
InChIKey: SQSOSUJLVMXEKH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2742 nM (pChEMBL 5.559999942779541)
Descriptors: MW 545.57, ALogP 5.62, HBA 6, HBD 0, PSA 76.61, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(=O)NCCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: JQHSVHGNMWCSQT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 532.57, ALogP 6.73, HBA 5, HBD 1, PSA 82.16, QED 0.3
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: HZGRSKASCNYHDQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.54, ALogP 6.34, HBA 5, HBD 1, PSA 82.16, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
InChIKey: NLSPHUUFXPUPJJ-FMGWEMOISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of partially purified human placental beta-glucocerebrosidase after 15 to 60 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 189.21, ALogP -2.23, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): CCCCN1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2CO
InChIKey: QWJDIYVWDIRBLX-MTVMDMGHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of partially purified human placental beta-glucocerebrosidase after 15 to 60 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 245.32, ALogP -0.72, HBA 5, HBD 4, PSA 84.16, QED 0.53
Compound (SMILES): CCCCCCCCCN1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2CO
InChIKey: JKMIBPLGAZFHHV-JZAWBGDQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of partially purified human placental beta-glucocerebrosidase after 15 to 60 mins
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 315.45, ALogP 1.23, HBA 5, HBD 4, PSA 84.16, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccccc2)C(=O)O)cc1
InChIKey: NEMYGZVTKXQVPT-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 302.35, ALogP 2.72, HBA 3, HBD 1, PSA 71.44, QED 0.7
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1
InChIKey: CPGKMMMSMJKHDL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: KSDORXSBAJOQKH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.35, ALogP 3.94, HBA 4, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: LYYSRRLDPCPRDC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: IHKNEMYSHFRMOS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CCNc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: PYHCYHNXLIEWSB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 244.32, ALogP 3.12, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CTJAMSGCMYAVCZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.37, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: QVWKRMXAYICTFS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.39, ALogP 4.3, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CCNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CULJEMIZFZIMCZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.42, ALogP 4.34, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: TYVWUBVBBNANOO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.46, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: YJSIMMVEIYLSHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.49, ALogP 5.97, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: GJTDOHMDTQOMGR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 8666 nM (pChEMBL 5.059999942779541)
Descriptors: MW 331.42, ALogP 4.62, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: BZQVGLXPUAZILB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1
InChIKey: CALAEFSQWBJMDU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 5333 nM (pChEMBL 5.269999980926514)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: DYSRECIVMDGUQU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: ZAOAKWGRHJIYTD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 306.37, ALogP 3.48, HBA 5, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Clc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: SENUIYRNLCTXDG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki = 2805 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1
InChIKey: HENXDAXZQIPSPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.45, ALogP 4.68, HBA 5, HBD 2, PSA 58.01, QED 0.57
Compound (SMILES): CN(C)CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2[nH]ncc2c1
InChIKey: BMFRTFUXTDHARJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.41, ALogP 3.79, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: RVPSPMYVDLPRIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: HLFSCVDUUVJVCD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: PJNPAVYZHHPABL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 2
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.52, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DGLDUQZIRFLLRH-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 564.56, ALogP 6.04, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DGLDUQZIRFLLRH-ZUKKLESISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 564.56, ALogP 6.04, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: RRPFZSIJHKDDSJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 599, ALogP 6.69, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2F)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DHQDDKPFKFTCEM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 582.55, ALogP 6.18, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2C)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AKNNBMGJZOFXCC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 578.58, ALogP 6.35, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccccc1CN(C)C(=O)C1(c2ccc(Cl)c(Cl)c2)CC1CN1CCC(NC(C)=O)(c2ccccc2)CC1
InChIKey: BDROXNCOLLNVCM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 594.58, ALogP 6.05, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: VBLXYTXLCHOLLW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.55, ALogP 6.18, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NUISDCKIKSBXQV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599, ALogP 6.69, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): COc1cccc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c1
InChIKey: FPDYNLCFLHJVOJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 594.58, ALogP 6.05, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HNONFUHKZPMDDO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 632.55, ALogP 7.06, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YETKRYBVNARESA-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 582.55, ALogP 6.18, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZYQUJIGXLRKQQU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599, ALogP 6.69, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccc(C)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XQZPJUKBNPBJEI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 578.58, ALogP 6.35, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIKey: QLLNKTNPRXOQMG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.58, ALogP 6.05, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BHFWFRYXVQJKHL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 632.55, ALogP 7.06, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CSc1ccc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIKey: WKAVKEJZJBPTLN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 610.65, ALogP 6.76, HBA 4, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(Cl)c2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GNXSWEKHDYCYOO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 633.45, ALogP 7.34, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccc(Cl)cc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BEGFCGPNILKSKQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 633.45, ALogP 7.34, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YUJFTKLYMNNTRQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 633.45, ALogP 7.34, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: MFOSXQZBPFJMMX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 633.45, ALogP 7.34, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): COc1ccc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c(OC)c1
InChIKey: ZCNZYJLLFKFZPD-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 624.61, ALogP 6.05, HBA 5, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): COc1ccc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1OC
InChIKey: PIMLSCWBKRKXLA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 624.61, ALogP 6.05, HBA 5, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): COc1cc(CN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CC2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc(OC)c1
InChIKey: HFXOGTRXHXSDKI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 624.61, ALogP 6.05, HBA 5, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccs2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: FJASHILMBMXOEQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.59, ALogP 6.1, HBA 4, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccsc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: TVOHRYCZUZVYDP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 570.59, ALogP 6.1, HBA 4, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OMOZANRLCKXLFC-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.65, ALogP 5.01, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: UJMRCKFCSDQECV-QVWWMRLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 548.1, ALogP 5.52, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C)cc2)CC1
InChIKey: MCBQGSWTDVDPQI-RYCFQHDISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.68, ALogP 5.18, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1ccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIKey: PYWFDBJXAYACSN-QPQHGXMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.68, ALogP 4.88, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PMCMZVCDFBQLGH-GMCHKSTQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]Lu AE93103 from human NK3 receptor expressed in BHK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 581.65, ALogP 5.89, HBA 3, HBD 1, PSA 52.65, QED 0.34