lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)cc1
InChIKey: RAESPQAPPCZADM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 428.43, ALogP 4.64, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2C)cc1
InChIKey: JERXGCMGNSLRPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 25.42 nM (pChEMBL 7.590000152587891)
Descriptors: MW 440.46, ALogP 4.51, HBA 7, HBD 2, PSA 106.95, QED 0.4
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(F)c1
InChIKey: MIOCLIIDOZSSJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 21.49 nM (pChEMBL 7.670000076293945)
Descriptors: MW 446.42, ALogP 4.77, HBA 6, HBD 2, PSA 97.72, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(Cl)c1
InChIKey: ACJIAFNNEWUNMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 22.33 nM (pChEMBL 7.650000095367432)
Descriptors: MW 462.87, ALogP 5.29, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HKEQVVBFVRJYKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 42.56 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.88, ALogP 6.17, HBA 6, HBD 2, PSA 97.72, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccccc2)c1C(F)(F)F
InChIKey: IXQVOQFORHPULY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.4, ALogP 5.35, HBA 6, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIKey: INDJGASHDAHITR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.39, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: ULHLSSWDQFLSBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 500.39, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2C(F)(F)F)cc1
InChIKey: JFMYRJPDWWETFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.42, ALogP 5.35, HBA 7, HBD 2, PSA 106.95, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)c(F)c2)c1C(F)(F)F
InChIKey: KITULLJILQDKGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11.26 nM (pChEMBL 7.949999809265137)
Descriptors: MW 518.38, ALogP 5.62, HBA 6, HBD 2, PSA 97.72, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F
InChIKey: GQMNYKVVDDJLJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 15.69 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.83, ALogP 6.14, HBA 6, HBD 2, PSA 97.72, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1C(F)(F)F
InChIKey: LKXFTIYQORPZAZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.15 nM (pChEMBL 7.739999771118164)
Descriptors: MW 584.84, ALogP 7.02, HBA 6, HBD 2, PSA 97.72, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccccc2)c1C(F)(F)F
InChIKey: VOMKUDNWGOHVBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11.37 nM (pChEMBL 7.940000057220459)
Descriptors: MW 464.41, ALogP 5.21, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIKey: DIYFIJZJYHBFPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10.73 nM (pChEMBL 7.96999979019165)
Descriptors: MW 482.4, ALogP 5.35, HBA 6, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: PEYAQSGXFRHNQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 482.4, ALogP 5.35, HBA 6, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2C(F)(F)F)cc1
InChIKey: AGSNMCNJFXCEEZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 16.38 nM (pChEMBL 7.789999961853027)
Descriptors: MW 494.43, ALogP 5.22, HBA 7, HBD 2, PSA 106.95, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(F)c2)c1C(F)(F)F
InChIKey: IWYJNVYPJDNYTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 21.27 nM (pChEMBL 7.670000076293945)
Descriptors: MW 500.39, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(F)c(Cl)c2)c1C(F)(F)F
InChIKey: KOHWGWCMWOVIQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19.39 nM (pChEMBL 7.710000038146973)
Descriptors: MW 516.84, ALogP 6, HBA 6, HBD 2, PSA 97.72, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1C(F)(F)F
InChIKey: KZUMWGIQXBUOND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 21.26 nM (pChEMBL 7.670000076293945)
Descriptors: MW 566.85, ALogP 6.88, HBA 6, HBD 2, PSA 97.72, QED 0.23
Compound (SMILES): O=C(O)Cn1nnnc1COc1ccccc1
InChIKey: HQGWPIDPXLUIDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2320000 nM (pChEMBL 2.630000114440918)
Descriptors: MW 234.22, ALogP 0.34, HBA 6, HBD 1, PSA 90.13, QED 0.8
Compound (SMILES): O=C(O)c1cc(NCc2ccc(Br)cc2)ccc1O
InChIKey: WZPQXCFICGCMNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.16, ALogP 3.47, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(O)c1cc(NCc2cccc3c2OCO3)ccc1O
InChIKey: WNVGHUTXAIKUJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.27, ALogP 2.43, HBA 5, HBD 3, PSA 88.02, QED 0.75
Compound (SMILES): Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: BJCZMMOGTXVENP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 230.22, ALogP 1.73, HBA 4, HBD 3, PSA 96.44, QED 0.54
Compound (SMILES): COc1ccc(N)cc1-c1cc(C(=O)O)ccn1
InChIKey: GWUDJBKKAIIHDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 310000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 244.25, ALogP 2.04, HBA 4, HBD 2, PSA 85.44, QED 0.81
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccccc3O)ccc2O)c1
InChIKey: WRJFKLBFJUCLNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3cccc(O)c3)ccc2O)c1
InChIKey: KXOVUSAGQCZZDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
InChIKey: MXKVATSZRALAIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
InChIKey: SXVDKQLIPBWXCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: PFBZIQYZEQEWFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.36, ALogP 3.33, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: YFHFMKPDDDYUFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.25, ALogP 4.1, HBA 4, HBD 3, PSA 99.52, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)cc1
InChIKey: OCGISZPIWOLXLM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccno3)ccc2O)c1
InChIKey: CHDXCVXKGSUDPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.28, ALogP 2.39, HBA 6, HBD 3, PSA 125.55, QED 0.63
Compound (SMILES): COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: HHHINYOXTBYXCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.29, ALogP 1.74, HBA 5, HBD 3, PSA 108.75, QED 0.73
Compound (SMILES): N#Cc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: NARDFYYIAAFALG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 240.22, ALogP 2.02, HBA 4, HBD 2, PSA 94.21, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: KWHVUGFDWSYWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.26, ALogP 2.11, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): Cn1nccc1CNc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: PREOFGLQTARTHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.34, ALogP 2.5, HBA 6, HBD 3, PSA 100.27, QED 0.62
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NCc3cccc4c3OCO4)ccc2O)c1
InChIKey: MEOSUZPVXMAFHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 364.36, ALogP 3.49, HBA 6, HBD 3, PSA 100.91, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NCc3ccc(Br)cc3)ccc2O)c1
InChIKey: AKLBBPABHKTNRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.24, ALogP 4.53, HBA 4, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length N-terminal His-tagged human recombinant LSD1 (1 to 852 residues) expressed in Escherichia coli BL21(DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by peroxidase coupled assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: XQXLJFXFNXYRML-HSJNEKGZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human recombinant p300 catalytic domain (1284 to 1673 residues) expressed in Escherichia coli using H4-8 peptide substrate by radiometric assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1009.86
Compound (SMILES): C=C(C)[C@@H](/C=C/C(C)C)C[C@@]12C[C@@H](/C=C\C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: VKPJJVWRZUAEMI-SBKXAVDDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full length recombinant human His6-tagged p300 expressed in baculovirus infected Sf21 cells using N-terminal H3 peptide substrate after 10 mins by radiometric filter binding assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 602.81, ALogP 8.63, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](/C=C\C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1O
InChIKey: FUUZEEZZASVRTN-XSSGZIDHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full length recombinant His6-tagged p300 (unknown origin) expressed in baculovirus infected sf21 cells using histone substrate after 10 mins by liquid scintillation counting method in presence of [3H]acetyl-CoA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 616.84, ALogP 8.75, HBA 6, HBD 1, PSA 89.9, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIKey: CVSHHZDMYAPZPV-DFYJTYCZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human recombinant C-terminal GST-tagged p300 (1195 to 1673 residues) expressed in competent Escherichia coli DH5alpha cells using histone substrate after 30 mins by scintillation counting method in presence of [3H]acetyl-CoA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 723.65, ALogP -3.41, HBA 12, HBD 13, PSA 377.19, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIKey: GRAFKVRBLJRCBH-NCBISDQCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human recombinant C-terminal GST-tagged p300 (1195 to 1673 residues) expressed in competent Escherichia coli DH5alpha cells using histone substrate after 30 mins by scintillation counting method in presence of [3H]acetyl-CoA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 608.56, ALogP -2.37, HBA 10, HBD 11, PSA 310.79, QED 0.04
Compound (SMILES): C=C1C(=O)O[C@@H](C(=O)O)[C@@H]1CCC
InChIKey: UMIRDYGSSPYJKQ-RNFRBKRXSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human GST-tagged GCN5 expressed in bacterial system using histone H3 as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by radiometric gel assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 184.19, ALogP 0.97, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: VEWFTYOFWIXCIO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 catalytic domain (unknown origin) using N-terminal histone H3 substrate by orthogonal fluorescence assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.35, ALogP 2.23, HBA 6, HBD 0, PSA 82.03, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cs2)cc1OC
InChIKey: UOEGYWWWSHVNGP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) using N-terminal histone H3-20 peptide substrate incubated for 3.5 mins by liquid scintillation counting method in presence of [3H]acetyl-CoA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.7, ALogP 7.05, HBA 9, HBD 0, PSA 84.33, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4)C3C2)n1C
InChIKey: SBCYNHCFJBYRJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.57, ALogP 3.47, HBA 8, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C
InChIKey: GOLAHDQVVNCLCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 492.57, ALogP 4.49, HBA 8, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C
InChIKey: YTXILLIRPDSLHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by CYPEX assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.56, ALogP 4.63, HBA 8, HBD 0, PSA 63.22, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C
InChIKey: FZEUFNLUEJZENL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using diethoxyflourescein as substrate by CYPEX assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)n1C
InChIKey: SOTGCULHLGVSKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)n1C
InChIKey: MYIVBWHBNPYKLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)n1C
InChIKey: QCALWRVXYCHRSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.58, ALogP 3.34, HBA 9, HBD 0, PSA 87.01, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cc(Cl)cc(Cl)c4)C3C2)n1C
InChIKey: JYMJYHGKDBZGLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(Cl)cc4Cl)C3C2)n1C
InChIKey: LJXBPSXSJHVHOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)n1C
InChIKey: YZMAJSYJKLQFNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.55, ALogP 3.75, HBA 8, HBD 0, PSA 63.22, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C
InChIKey: ZFACTJHKUXTZMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: IYZBRQAAJGEDNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using diethoxyflourescein as substrate by CYPEX assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(C(F)(F)F)c4)C3C2)nnc1-c1cnccn1
InChIKey: AENHFZZMNBETCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 0.224 nM (pChEMBL 9.649999618530273)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: MGPBHFVVGJDFMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: OACVKINMDRORAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)nnc1-c1cnccn1
InChIKey: UDUUCGMSUBUXNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4F)C3C2)nnc1-c1cnccn1
InChIKey: JRIJSUZYSFOPFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 3.1, HBA 8, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIKey: WXPNHKQJDJARLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): Cc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1
InChIKey: XLJQOKQZCYRQNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: ANTOILZBKKIMIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 435.6, ALogP 3.27, HBA 8, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): COc1ccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)cc1
InChIKey: AMIGTUQPTNLQHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): COc1cccc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)c1
InChIKey: RARLPFKZTJRIOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): COc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: JOHOQMIETZSDOL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 451.6, ALogP 2.97, HBA 9, HBD 0, PSA 72.2, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: KNAFTDDIPPEGMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(OC(F)(F)F)c4)C3C2)nnc1-c1cnccn1
InChIKey: IZZNYYLQSUDWDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: ZXYDGAXWWXINKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.57, ALogP 3.86, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C#N)cc4)C3C2)nnc1-c1cnccn1
InChIKey: ZKVBATRJUREUMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)nnc1-c1cnccn1
InChIKey: HJWWNWMERDPVMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C#N)C3C2)nnc1-c1cnccn1
InChIKey: QYAPJFAWWAJNJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.58, ALogP 2.84, HBA 9, HBD 0, PSA 86.76, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
InChIKey: QNDFBMWALLMDKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 3.75, HBA 9, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4F)C3C2)nnc1-c1cnccn1
InChIKey: OMXJWXICMCUBRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using diethoxyflourescein as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.55, ALogP 3.24, HBA 8, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): COc1cc(N2CCC3CN(CCCSc4nnc(-c5cnccn5)n4C)CC32)ccc1F
InChIKey: OMOJVKDXKKEFQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 469.59, ALogP 3.11, HBA 9, HBD 0, PSA 72.2, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: NNIDXNUKZKKKGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 507.56, ALogP 4.12, HBA 8, HBD 0, PSA 62.97, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIKey: CTPVTXDLFFRQAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.56, ALogP 4.12, HBA 8, HBD 0, PSA 62.97, QED 0.27