lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: PPVUWIPMTWCPPI-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.35, ALogP 1.6, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1
InChIKey: WQDQLEVSENNAPX-GHMZBOCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): C[C@@H]1CO[C@@H](C)CN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: WQDQLEVSENNAPX-MNOVXSKESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C
InChIKey: XCJBWBMTIYUPEB-MNOVXSKESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C
InChIKey: XCJBWBMTIYUPEB-QWRGUYRKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H](C)OCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: XCJBWBMTIYUPEB-GHMZBOCLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C
InChIKey: AWAVDYSFJHYFSJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 332.38, ALogP 1.99, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: IKJQAMMPHAQXBH-HUUCEWRRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 330.36, ALogP 1.74, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@H]3CCC[C@@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: IKJQAMMPHAQXBH-GJZGRUSLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.36, ALogP 1.74, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: KXTWFYBMSDHQDY-HZPDHXFCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 344.39, ALogP 2.13, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: LZPSMMDCTAIZFR-ZIAGYGMSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 332.34, ALogP 0.59, HBA 7, HBD 0, PSA 69.48, QED 0.8
Compound (SMILES): CCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: PMPKHPFXAIZBOG-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 265.38, ALogP 2.23, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): CCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: PLPROBAPTWEZRZ-LFIBNONCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 279.41, ALogP 2.62, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): CCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: NYZBWYKOACNPCI-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.44, ALogP 3.01, HBA 3, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): CCCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: LYISWUXLTMZDOI-QGOAFFKASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.46, ALogP 3.4, HBA 3, HBD 2, PSA 59.64, QED 0.32
Compound (SMILES): COc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: PUQJCHRWUJRHMP-NTEUORMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 251.35, ALogP 1.84, HBA 3, HBD 2, PSA 59.64, QED 0.48
Compound (SMILES): C/C(CCc1ccc(OCCC(C)C)cc1)=N\NC(N)=S
InChIKey: WQGFGJWYTSSIGY-QGOAFFKASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.46, ALogP 3.25, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: SPYJXBLTHXLADH-XMHGGMMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.49, ALogP 3.79, HBA 3, HBD 2, PSA 59.64, QED 0.3
Compound (SMILES): CCCCCCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: YTUWSUMZABRGAU-LTGZKZEYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.54, ALogP 4.57, HBA 3, HBD 2, PSA 59.64, QED 0.25
Compound (SMILES): CCC(CC)Oc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: HCJCGTPPQXABFT-LDADJPATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.46, ALogP 3.4, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): C/C(CCc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIKey: QZRKSIULMLZMQI-XSFVSMFZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.45, ALogP 3.41, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): C/C(CCc1ccc(OCc2ccc(Br)cc2)cc1)=N\NC(N)=S
InChIKey: XUJOGRJJXHORCE-FYJGNVAPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.35, ALogP 4.17, HBA 3, HBD 2, PSA 59.64, QED 0.41
Compound (SMILES): C/C(CCc1ccc(OCCCc2ccccc2)cc1)=N\NC(N)=S
InChIKey: UJJKRKPNUPEOHD-CJLVFECKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.51, ALogP 3.84, HBA 3, HBD 2, PSA 59.64, QED 0.31
Compound (SMILES): CCOC(=O)COc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIKey: LLMDQJKQQWDTBJ-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.42, ALogP 1.77, HBA 5, HBD 2, PSA 85.94, QED 0.33
Compound (SMILES): Cc1c2c(n3c1CCNc1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: HQEPYUJWKKZMDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.87, ALogP 3.66, HBA 4, HBD 2, PSA 77.12, QED 0.8
Compound (SMILES): Cc1c2c(n3c1CCN(C)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: VACWRNKBAQJRMW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.89, ALogP 3.69, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): CCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O
InChIKey: DDHGFRIEDWXTHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 399.92, ALogP 4.08, HBA 4, HBD 1, PSA 68.33, QED 0.83
Compound (SMILES): CCCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O
InChIKey: FKJCCKZLXXZQBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.95, ALogP 4.47, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): Cc1c2c(n3c1CCN(CC(C)C)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: IUFLGSIBXYKVKX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.98, ALogP 4.71, HBA 4, HBD 1, PSA 68.33, QED 0.77
Compound (SMILES): C#CCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O
InChIKey: LGHNWOHAKUQRAW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 409.92, ALogP 3.69, HBA 4, HBD 1, PSA 68.33, QED 0.77
Compound (SMILES): Cc1c2c(n3c1CCN(CCC(C)C)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: QXIHYVJVVDIBTE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442, ALogP 5.1, HBA 4, HBD 1, PSA 68.33, QED 0.72
Compound (SMILES): CCCCCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O
InChIKey: YMMPABJXIKGNNR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442, ALogP 5.25, HBA 4, HBD 1, PSA 68.33, QED 0.64
Compound (SMILES): Cc1c2c(n3c1CCN(Cc1ccoc1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: UGBMELZZZKQHRB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.95, ALogP 4.85, HBA 5, HBD 1, PSA 81.47, QED 0.62
Compound (SMILES): Cc1c2c(n3c1CCN(CC#N)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O
InChIKey: IYALTJKOZIKDFX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.91, ALogP 3.58, HBA 5, HBD 1, PSA 92.12, QED 0.77
Compound (SMILES): C#CCCCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O
InChIKey: MZWJVWCHCUQOFG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.97, ALogP 4.47, HBA 4, HBD 1, PSA 68.33, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2
InChIKey: WCNWRBAQSUPKHE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 296.37, ALogP 3.04, HBA 3, HBD 1, PSA 65.09, QED 0.93
Compound (SMILES): CO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-WDDATRMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: BHKGHKHKDXVQJF-AFJIDDCJSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.52, ALogP 6.7, HBA 6, HBD 0, PSA 71.06, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: BHKGHKHKDXVQJF-ACSYHNTCSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.52, ALogP 6.7, HBA 6, HBD 0, PSA 71.06, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: LXXPVFWDVXTYTB-URAOTHONSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Irreversible inhibition of rat hormone sensitive lipase assessed as relative residual activity by kinetic analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.55, ALogP 7.09, HBA 6, HBD 0, PSA 71.06, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: LXXPVFWDVXTYTB-IIMAJNMQSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.55, ALogP 7.09, HBA 6, HBD 0, PSA 71.06, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: ZPRBDRVNNUTXRC-ONOMSOESSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.55, ALogP 7.15, HBA 5, HBD 0, PSA 61.83, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: ZPRBDRVNNUTXRC-KCWXNJEJSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.55, ALogP 7.15, HBA 5, HBD 0, PSA 61.83, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: SKWYYGFUDVULTB-YKGWIAGDSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.58, ALogP 7.54, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: SKWYYGFUDVULTB-SMSORMJASA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.58, ALogP 7.54, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOP1(=O)OCCC(C(=O)OC)=C(C)O1
InChIKey: UQUOYRVMTVUYSM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.57, ALogP 7.48, HBA 6, HBD 0, PSA 71.06, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCOP1(=O)OC(C)=C(C(=O)OC)CCC1(F)F
InChIKey: HNIVQWHVNRILLQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.57, ALogP 8.53, HBA 5, HBD 0, PSA 61.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: ZWCSIELZWHDDDD-UZTOHYMASA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 402.51, ALogP 6.62, HBA 5, HBD 0, PSA 61.83, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: LREDRRZRDNXREO-GTYOFVGBSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.62, ALogP 8.18, HBA 5, HBD 0, PSA 61.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC
InChIKey: VRXYJHDZLJKPIN-OGVWKLGRSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 486.67, ALogP 8.96, HBA 5, HBD 0, PSA 61.83, QED 0.1
Compound (SMILES): O=c1[nH]ccc2nc(COc3ccccc3)cn12
InChIKey: OGVVRTLAIDSBQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 241.25, ALogP 1.6, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): Cn1ccc2nc(COc3ccccc3)cn2c1=O
InChIKey: YPTRWKDUDRHXEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.61, HBA 5, HBD 0, PSA 48.53, QED 0.71
Compound (SMILES): O=c1n(CC2CC2)ccc2nc(COc3ccccc3)cn12
InChIKey: XPMKAMARGKDWAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.34, ALogP 2.49, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): O=c1n(Cc2ccccc2)ccc2nc(COc3ccccc3)cn12
InChIKey: GQBMZGPOCSFUHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=c1n(-c2cccc(F)c2)ccc2nc(COc3ccccc3)cn12
InChIKey: SRTWLGZQNILGSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=c1n(-c2ccc(F)c(F)c2)ccc2nc(COc3ccccc3)cn12
InChIKey: PGRUGPPNZWWKRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cn2)ccc2nc(COc3ccccc3)cn12
InChIKey: LKZAAVPPGRYYFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.33, ALogP 2.6, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)nc1
InChIKey: ZMNKGNKPCTUERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1cccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)n1
InChIKey: STGKQELYQDGFIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1ccnc(-n2ccc3nc(COc4ccccc4)cn3c2=O)c1
InChIKey: QXIQFXUJACNAQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CN(C)c1cccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)n1
InChIKey: PBNBQHHTASTDET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.41, ALogP 2.53, HBA 7, HBD 0, PSA 64.66, QED 0.55
Compound (SMILES): Cc1nc(-n2ccc3nc(COc4ccccc4)cn3c2=O)ccc1F
InChIKey: QECQCPXSTDSTMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.35, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cc1cc(-n2ccc3nc(COc4ccccc4)cn3c2=O)ncc1F
InChIKey: WKKSAZHJWFXYRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.35, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3cccc(F)c3)cn12
InChIKey: KNQUJIDTGNNNGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccc(F)cc3)cn12
InChIKey: TXCXBISTRCTDQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(OCc2cn3c(=O)n(-c4ccc(F)cc4)ccc3n2)c1
InChIKey: SLBUCFBPKYJQBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccn3)cn12
InChIKey: XOEQEJLSAVXHDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.33, ALogP 2.6, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3cccnc3)cn12
InChIKey: WGAOOXZLIVPKNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.33, ALogP 2.6, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)c(Cl)n12
InChIKey: WLTOANPSAPMNSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.78, ALogP 3.86, HBA 5, HBD 0, PSA 48.53, QED 0.55
Compound (SMILES): Cc1cc2nc(COc3ccccc3)cn2c(=O)n1-c1ccc(F)cc1
InChIKey: XNIZIIQAJOPTIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc(F)cc2)c(=O)n2cc(COc3ccccc3)nc12
InChIKey: KKAQSQHMORWTJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1N(c2cccc(F)c2)CCc2nc(COc3ccccc3)cn21
InChIKey: SLJWPYWRJGAODP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1cc(N2CCc3nc(COc4ccccc4)cn3C2=O)ccc1F
InChIKey: BSIXDGGMPVVKLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cn2)CCc2nc(COc3ccccc3)cn21
InChIKey: AQBVNIFCBKOJCU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.34, ALogP 3.03, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3nc(COc4ccccc4)cn3C2=O)nc1
InChIKey: MRFIIZKNVVVRJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 334.38, ALogP 3.2, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): Cc1nc(N2CCc3nc(COc4ccccc4)cn3C2=O)ccc1F
InChIKey: BIHGUMLBLNOKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.37, ALogP 3.34, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): Cc1cc(N2CCc3nc(COc4ccccc4)cn3C2=O)ncc1F
InChIKey: DLVMZOZLYPKKHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.37, ALogP 3.34, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3cccc(F)c3)cn21
InChIKey: XMDRLLZECSTZJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.34, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccc(F)cc3)cn21
InChIKey: JOCMWJJTDJCKCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.34, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1cccc(OCc2cn3c(n2)CCN(c2ccc(F)cc2)C3=O)c1
InChIKey: OTTOSJGLAGQCCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)c(Cl)n21
InChIKey: DRXSBJILZHMYIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 371.8, ALogP 4.29, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Cc1c(COc2ccccc2)nc2n1C(=O)N(c1ccc(F)cc1)CC2
InChIKey: RNQNCVMSXYZTNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.38, ALogP 3.94, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(F)ccc3n1CCO2
InChIKey: UYPCJEMQPTYLBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 34624 nM (pChEMBL 4.460000038146973)
Descriptors: MW 268.29, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1
InChIKey: QQKOWZNDOYFVMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 21668 nM (pChEMBL 4.659999847412109)
Descriptors: MW 288.71, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: UDICFWKTQORNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 27916 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.16, ALogP 4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)-c1nc3cc(Cl)ccc3n1CCO2
InChIKey: RWLRTASMRJNBEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 24342 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.16, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: GJOUAKSUVYSXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 11812 nM (pChEMBL 4.929999828338623)
Descriptors: MW 349.62, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JGKQCAXGHCWBFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 44117 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.2, ALogP 4.17, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JROBXYMZRKYBQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 19479 nM (pChEMBL 4.710000038146973)
Descriptors: MW 394.07, ALogP 4.62, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc([N+](=O)[O-])ccc3n1CCO2
InChIKey: CIJHTMWPSWHFCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 9443 nM (pChEMBL 5.03000020980835)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 0, PSA 70.19, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIKey: XXHGTBADVNCZIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.3, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: MXGGNICXQMYPIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 523.59, ALogP 4.22, HBA 7, HBD 2, PSA 105.56, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2C)cc1
InChIKey: HTKNUBQMFOLYMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 537.62, ALogP 4.53, HBA 7, HBD 2, PSA 105.56, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2C)cc1
InChIKey: DGCGTIPVYZSXQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 551.65, ALogP 4.79, HBA 7, HBD 2, PSA 105.56, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: LIENQOIGGNHRMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.66, ALogP 4.29, HBA 8, HBD 2, PSA 108.8, QED 0.34
Compound (SMILES): CCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn(C)c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2C)cc1
InChIKey: WXPJLCXTYMGXRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 593.73, ALogP 5.91, HBA 7, HBD 2, PSA 105.56, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3CC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: IUGSXHDXHDIVQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.66, ALogP 5.1, HBA 7, HBD 2, PSA 105.56, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3(C)CC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: PPTFGTCFCOMOGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 577.69, ALogP 5.28, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BAIPMFRRLZWORK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 581.67, ALogP 4.45, HBA 8, HBD 3, PSA 125.79, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2ccc([Si](C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: ZZDSWOCQIYNSIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 595.78
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: LLGWZKGWHZQPKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 585.73, ALogP 5.58, HBA 8, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cnc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: NRMBZHVLFQPBAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 581.68, ALogP 4.31, HBA 9, HBD 2, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: RVUVEXMFWAUCEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.68, ALogP 4.31, HBA 9, HBD 2, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: UELBFGOGQPMFRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 580.69, ALogP 4.92, HBA 8, HBD 2, PSA 118.45, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cnc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: GFKTZGSMJNFNJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 581.68, ALogP 4.31, HBA 9, HBD 2, PSA 131.34, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: SQXIEAGPJYZIOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after 24 hrs by flow cytometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 583.71, ALogP 5.16, HBA 8, HBD 2, PSA 105.56, QED 0.32