lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccc(C)cc3C)cnn2-c2ccccc2)cc1
InChIKey: DJFADAJUGGIVQF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.59, ALogP 4.53, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cncnc4)n3c2n1
InChIKey: TZXIXSQRVRXOPF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4)n3c2n1
InChIKey: DNMZGQJGUUMZHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 305.34, ALogP 2.96, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4C)n3c2n1
InChIKey: KKGNLHFXELBTHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(C)nc4)n3c2n1
InChIKey: VMEUPRBQHDBTRG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4Cl)n3c2n1
InChIKey: LXNUCQLVMSHVOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.79, ALogP 3.62, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccncc4C)n3c2n1
InChIKey: NASINOLFIIRYNU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccncc4Cl)n3c2n1
InChIKey: CWJZCMLRNFECBA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 339.79, ALogP 3.62, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccnc4OC)n3c2n1
InChIKey: DGISDXJWSURSPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4OC)n3c2n1
InChIKey: LPDZZRZIMYOFQN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccccc3n12
InChIKey: PYGVXOGEKPDRFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.35, ALogP 3.87, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(F)cc3n12
InChIKey: HCAMZAYKKOGLSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.34, ALogP 4.01, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(F)cc3n12
InChIKey: QRNKDQJPJRUZFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 306.34, ALogP 4.01, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3ccc(F)cc3n12
InChIKey: VCYNWUHOQVCKIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 305.36, ALogP 4.61, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12
InChIKey: AQRCAEFOEVCQPT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 322.8, ALogP 4.52, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(Cl)cc3n12
InChIKey: YLDDMTIJXUXGIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.8, ALogP 4.52, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: XAQBODRJFGSLRC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: QHGMHJUMRABSPO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: KDFDPGGJRRRULO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1ncccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: FMHQKWMVSBVGPC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1ccncc1-c1nc(C)c2c(C)nc3c(F)cc(F)cc3n12
InChIKey: CGKCKVMRGPUISE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.33, ALogP 4.15, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(F)cc3n12
InChIKey: HLHJPSPCRBIQQL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.33, ALogP 4.15, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cnccc3C)n12
InChIKey: WFSLPYROCMIATC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3sc(C)nc3C)n12
InChIKey: XFCSSYSGGAIHKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 4.39, HBA 6, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3c(C)nn(C)c3C)n12
InChIKey: LUIFKRLOZBLHEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 353.4, ALogP 3.66, HBA 6, HBD 0, PSA 57.24, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n12
InChIKey: VVBTTWHJRZWRPW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 335.38, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(OC(F)F)cc(F)cc3n12
InChIKey: OJPMZYKWMBETBC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.36, ALogP 5.22, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): CCOc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n12
InChIKey: SQZHNYUQGYHEOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 349.41, ALogP 5.01, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(OCC(F)(F)F)cc(F)cc3n12
InChIKey: QAKWVFQSSVUOOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 403.38, ALogP 5.55, HBA 4, HBD 0, PSA 39.42, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(OCC4CC4)cc(F)cc3n12
InChIKey: AWXHWRQAQZWKQX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.45, ALogP 5.4, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nc(C)c2c(C)nc3c(O)cc(F)cc3n12
InChIKey: CUCTWVMJSNSTKF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.36, ALogP 4.32, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: GMVMJTOBEXWBGG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 403.49, ALogP 3.71, HBA 7, HBD 0, PSA 64.78, QED 0.52
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: HMJXSCNBHAGAML-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 403.49, ALogP 3.71, HBA 7, HBD 0, PSA 64.78, QED 0.52
Compound (SMILES): COc1cc(OCc2ccccc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: FPWOWXHTJZXANJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 424.5, ALogP 5.46, HBA 6, HBD 0, PSA 61.54, QED 0.38
Compound (SMILES): COc1cc(OC(F)F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ZHLLRTLCOXWEIS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 384.39, ALogP 4.48, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: WLBFHVBWNVZOKE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: KNPRYLFUIRHVFZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: MLJILDFMLRVIKN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OC(F)F)cc3n12
InChIKey: SIGZFMSWUAQLPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 372.35, ALogP 4.61, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC(F)(F)F)cc3n12
InChIKey: XCTJCGBYOUBBCH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 404.37, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.45
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC4CC4)cc3n12
InChIKey: GEVPWAZNJXIORL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 376.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): COc1cc(F)c2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2c1
InChIKey: DYFFQXLHZJUSTD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 353.4, ALogP 3.66, HBA 6, HBD 0, PSA 57.24, QED 0.55
Compound (SMILES): CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](O)CN2)C1=O
InChIKey: ZETIFIIPHSQINF-PMBRNAONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.56, ALogP 0.47, HBA 6, HBD 5, PSA 122.13, QED 0.33
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)C1=O
InChIKey: PVYCGZPNCKAIJN-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 690.83, ALogP 4.32, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIKey: KJMWIIZCJOFKRK-ZTZATMENSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 691.82, ALogP 3.71, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3cccnc3)CN2)C1=O
InChIKey: MOVPTFOREGYDPM-XJKZSDIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 691.82, ALogP 3.71, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIKey: FZIQKNHVTXYMDZ-JCLCBAPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 634.77, ALogP 4.6, HBA 6, HBD 3, PSA 103.79, QED 0.23
Compound (SMILES): CC(C)C[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIKey: XUDKRDYEFWKYOR-YLBSFMFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 634.77, ALogP 4.45, HBA 6, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): CC(C)C[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIKey: OMRUCWQDVCCDPB-OLPGIOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.64, ALogP 2.84, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](N)CN2)C1=O
InChIKey: XOYZPRDIMSHLPA-TWRNEFRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 613.75, ALogP 2.2, HBA 6, HBD 5, PSA 136.79, QED 0.24
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](N)CN2)C1=O
InChIKey: XOYZPRDIMSHLPA-MRWURJTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.75, ALogP 2.2, HBA 6, HBD 5, PSA 136.79, QED 0.24
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)C1=O
InChIKey: CSMGKZHGVDOCQO-GNHNZFDNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing swedish mutant APP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 704.86, ALogP 4.46, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C(F)(F)F)c3)CN2)C1=O
InChIKey: FAJUKEHUTZFPSJ-OGBHQHSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 772.86, ALogP 5.47, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C#N)c3)CN2)C1=O
InChIKey: WHJDHEFEUPUHMG-JRNHVIPRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 729.87, ALogP 4.33, HBA 7, HBD 4, PSA 143.79, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccc(F)cc3)CN2)C1=O
InChIKey: PYFPQNUDNPPKCN-OGBHQHSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 722.85, ALogP 4.59, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccn3)CN2)C1=O
InChIKey: JUNJDMWAWDTTAA-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 705.85, ALogP 3.85, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccnc3)CN2)C1=O
InChIKey: DBYZUQAQFHNTAT-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HPLC method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 705.85, ALogP 3.85, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-BHBYDHKZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-POURPWNDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC(C)N1Cc1ccccc1C(F)(F)F
InChIKey: OSVKWGISTRDGRF-XZZJRJTHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 798.95, ALogP 7.36, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-XWDCEDKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-YSJGZBICSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3205.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: VPTGYWMREYGKIX-BGHXVXDTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2444.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: RMEXGMNRSYUMOG-XSPLVYNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3075.6
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)cc2)cc1
InChIKey: QOXMDHVVENYQFJ-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.44, ALogP 2.31, HBA 6, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC=CCN1O
InChIKey: NPPGCZWIPTWDAM-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.42, ALogP 3.32, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CC=CCN1O
InChIKey: AFAZTSCLENHGJT-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.41, ALogP 1.7, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O
InChIKey: NSMCPQNAHIFGCB-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.41, ALogP 1.7, HBA 6, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: CUGNLRWAORUYPI-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.48, ALogP 2.55, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIKey: KTGKATYAFOIELE-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.89, ALogP 2.89, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: AFHDVSQBDWGAQU-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 394.47, ALogP 2.25, HBA 6, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CC=CCN1O
InChIKey: OXHLNRMJXSJQIA-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 2.9, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CC=CCN1O
InChIKey: TVNIMIJQBWZCGY-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.54, ALogP 1.84, HBA 6, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: YBTXAIOMVIXCOD-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 522.02, ALogP 3, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): O=C1[C@H](N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: SRFKWSJTGCWGBQ-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 520.05, ALogP 4.16, HBA 6, HBD 1, PSA 90.39, QED 0.42
Compound (SMILES): CN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: ZODGWBSBSVHUNW-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 535.07, ALogP 2.92, HBA 7, HBD 1, PSA 93.63, QED 0.41
Compound (SMILES): O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIKey: XLEZHEBRRDABNS-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.05, ALogP 2.94, HBA 7, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: GLGMQKYHXRSKKD-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.64, ALogP 2.59, HBA 7, HBD 1, PSA 90.39, QED 0.47
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIKey: OQNMPVNWQUKGKU-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human MMP2 (amino acids 1 to 660) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.66, ALogP 2.33, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1
InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIKey: CBBFRJXEYNSBNX-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.49, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1
InChIKey: QSCSYOXKKXOUTB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(F)c3)C2)CC1
InChIKey: OYZLCGDWJHDELT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.46, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88