lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cn1
InChIKey: UFIHKMIIFDAPMU-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 1.58, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(=O)[nH]c1
InChIKey: OIDWONIRTGINFI-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 238.29, ALogP 0.86, HBA 4, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/NC(=O)NC2=O)cn1
InChIKey: LIAACNJALSXRCE-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.2, ALogP 0.27, HBA 4, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(=O)[nH]c2)N1
InChIKey: KCGRXDLDBDVSCP-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.17, ALogP -0.44, HBA 3, HBD 3, PSA 91.06, QED 0.43
Compound (SMILES): NC1=N/C(=C/c2ccc(=O)[nH]c2)C(=O)N1
InChIKey: TVACIWCABTURHA-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP -0.84, HBA 4, HBD 3, PSA 100.34, QED 0.52
Compound (SMILES): CSC1=N/C(=C/c2ccc(=O)[nH]c2)C(=O)N1
InChIKey: ZZIYELIISHHBGI-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.27, ALogP 0.56, HBA 4, HBD 2, PSA 74.32, QED 0.7
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)[nH]c2)N(C)C1=S
InChIKey: RRJZJNPWSWEXKX-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 249.29, ALogP 0.4, HBA 3, HBD 1, PSA 56.41, QED 0.58
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1F
InChIKey: KBOBFFDUKAWYFY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.5, ALogP 3.27, HBA 4, HBD 3, PSA 111.09, QED 0.56
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1
InChIKey: YIZGSWYIXVMETJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.81, ALogP 1.99, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1
InChIKey: KVQZUZVIKTWMTQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 379.26, ALogP 2.1, HBA 4, HBD 3, PSA 108.01, QED 0.55
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CCCCC1
InChIKey: VQEAZMDLMHWDFY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 430.81, ALogP 2.91, HBA 4, HBD 3, PSA 111.09, QED 0.62
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)CCCCC1
InChIKey: YLPBVLCRUFBDEO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 348.33, ALogP 1.81, HBA 5, HBD 2, PSA 125.13, QED 0.48
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1
InChIKey: NEJGUCSKQVFSJQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.35, ALogP 1.48, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(NC(=O)N3CCCCC3)c(F)c2)CCCCC1
InChIKey: KTIQHTPWWOJKML-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.5, ALogP 2.92, HBA 4, HBD 3, PSA 114.33, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: ICQCMPQEFWZGRJ-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.47, ALogP 3.31, HBA 5, HBD 4, PSA 91.54, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: KHAQNNMTWYYNDF-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: RALPPESOHBXWNC-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 2, PSA 76.71, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc3c(c2)CO[C@@]3(CCCN(C)C)c2ccc(F)cc2)[nH]1
InChIKey: UODQXXGSEDHXMT-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 99740 nM (pChEMBL 4)
Descriptors: MW 456.57, ALogP 5.7, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc4c(c3)CO[C@@]4(CCCN(C)C)c3ccc(F)cc3)[nH]2)c1
InChIKey: KKDCGFKOSZFKQG-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 89240 nM (pChEMBL 4.050000190734863)
Descriptors: MW 456.57, ALogP 5.7, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccccc4Cl)[nH]3)ccc21
InChIKey: OGJSDUPPLUKDNL-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 81410 nM (pChEMBL 4.090000152587891)
Descriptors: MW 476.98, ALogP 6.05, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4cccc(Cl)c4)[nH]3)ccc21
InChIKey: KMRLTTHFIBURNA-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 26530 nM (pChEMBL 4.579999923706055)
Descriptors: MW 476.98, ALogP 6.05, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccc(Cl)cc4)[nH]3)ccc21
InChIKey: AFYLKUNLQWZPOJ-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.98, ALogP 6.05, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccccc4F)[nH]3)ccc21
InChIKey: HTUVXWIELTWJPX-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.53, ALogP 5.53, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4cccc(F)c4)[nH]3)ccc21
InChIKey: OCFRLVHJBLUDNQ-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 44830 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.53, ALogP 5.53, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccc(F)cc4)[nH]3)ccc21
InChIKey: VKCRGXTUZFSTLE-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.53, ALogP 5.53, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4cccc(Br)c4)[nH]3)ccc21
InChIKey: UCUICAJZDAGNQZ-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 78020 nM (pChEMBL 4.110000133514404)
Descriptors: MW 521.43, ALogP 6.16, HBA 4, HBD 1, PSA 54.04, QED 0.32
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccccc4I)[nH]3)ccc21
InChIKey: SENYPCLOOXYAMF-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 25910 nM (pChEMBL 4.590000152587891)
Descriptors: MW 568.43, ALogP 6, HBA 4, HBD 1, PSA 54.04, QED 0.28
Compound (SMILES): COc1cc(-c2nnc(-c3ccc4c(c3)CO[C@@]4(CCCN(C)C)c3ccc(F)cc3)[nH]2)ccc1O
InChIKey: PFKUUNDNHJXQMN-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 488.56, ALogP 5.11, HBA 6, HBD 2, PSA 83.5, QED 0.36
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nnc(-c4ccc(-c5nnn[nH]5)cc4)[nH]3)ccc21
InChIKey: SXKKUUAHHRQZBD-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 75890 nM (pChEMBL 4.119999885559082)
Descriptors: MW 510.58, ALogP 4.57, HBA 7, HBD 2, PSA 108.5, QED 0.31
Compound (SMILES): COc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1OCCO2
InChIKey: KMBHNILDGJPMCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 344.37, ALogP 1.7, HBA 5, HBD 2, PSA 89.65, QED 0.88
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)c(=O)[nH]1
InChIKey: PWVVNHHXNLVAKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.93, ALogP 4.7, HBA 6, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)[nH]1
InChIKey: WEXSIZXYLPOYGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.4, ALogP 3.71, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc(C(C)c3ccccc3)cc2)c(=O)[nH]1
InChIKey: KPGCNDYXBLQTHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.46, ALogP 4.07, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccn(C(C)c3ccccc3)c(=O)c2)c(=O)[nH]1
InChIKey: MRLJERMPALQHNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.44, ALogP 2.69, HBA 4, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)nc2C)c(=O)[nH]1
InChIKey: GGEMCYUQLVBIKT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.45, ALogP 3.04, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: MTMSPAATZWERCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.49, HBA 3, HBD 2, PSA 66.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@@H](C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3cnn(C)c3)c3ccccc23)c(=O)[nH]1
InChIKey: PIRWUVIJXUTVQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 84.71, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccn3)c3ccccc23)c(=O)[nH]1
InChIKey: QMLDYJBLIQAXSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.51, ALogP 4.19, HBA 4, HBD 2, PSA 79.78, QED 0.51
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C)c3ccccc23)c(O)n1
InChIKey: FIRTTWLRGQQVTR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 351.45, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21
InChIKey: MYWNZTHIEBCRIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 365.48, ALogP 4.57, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(O)n1
InChIKey: AKANQVIAQBUJFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.78, HBA 5, HBD 2, PSA 87.46, QED 0.64
Compound (SMILES): COC[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21
InChIKey: WKFRRFRFXHKQES-OAHLLOKOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.48, ALogP 3.8, HBA 5, HBD 2, PSA 76.38, QED 0.68
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCOCC3)c3ccccc23)c(=O)[nH]1
InChIKey: HFMSKVHOEPULNV-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.54, ALogP 4.17, HBA 4, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(C)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LWNTVQSWMPMEHZ-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.58, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: IOGHJBSCCRITPR-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.68, ALogP 3.81, HBA 5, HBD 2, PSA 104.27, QED 0.5
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
InChIKey: PFPSFENQCNMITC-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.54, ALogP 3.87, HBA 5, HBD 2, PSA 85.35, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: LHGUZCKPFXXVPV-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.68, ALogP 3.51, HBA 6, HBD 2, PSA 113.5, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(S(=O)(=O)CC)CC2)c2ccccc12
InChIKey: WAGAGEBMDGMBPC-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 540.73, ALogP 4.45, HBA 5, HBD 2, PSA 104.27, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OCC(F)(F)F)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: AMBMOTZDUXPNCE-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 596.67, ALogP 4.44, HBA 6, HBD 2, PSA 113.5, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: ULQVOSFGFYDDOI-HXUWFJFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.5, ALogP 4.28, HBA 6, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: NZBHFBGHVBAHOW-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.53, ALogP 4.75, HBA 5, HBD 2, PSA 76.71, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(F)cc3)CO2)cc1
InChIKey: PXBKFXDPVCGEAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3cccc(F)c3)CO2)cc1
InChIKey: OXEVGGGODZSGHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(C(F)(F)F)cc3)CO2)cc1
InChIKey: CWMNOKNVRDNOMV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.45, ALogP 4.76, HBA 5, HBD 3, PSA 88.74, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CO2)cc1
InChIKey: QOEJRHVNEAVQSB-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.45, ALogP 3.44, HBA 6, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: XIJULSWEWIXTBU-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.44, ALogP 3.13, HBA 6, HBD 3, PSA 101.63, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: XGUMOIKZVRQIMY-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 3, PSA 88.74, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: SRIRSXLHDKCIBH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.55, ALogP 4.94, HBA 5, HBD 3, PSA 88.74, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SVBPBHIXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-flagged recombinant HDAC6 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1
InChIKey: FYAWEPJUGYZQDE-SXOMAYOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.55, ALogP 5.48, HBA 5, HBD 3, PSA 88.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3c[nH]cn3)CO2)cc1
InChIKey: KKWSSPSMAXPDHE-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(Cl)c3)n2)CC1
InChIKey: CGNHCGYUESNHJH-HDJSIYSDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.85, ALogP 5.31, HBA 3, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCC(C(N)=O)CC3)cc3cccnc23)c1
InChIKey: BTIQMRMFSUEDOT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.42, ALogP 2.87, HBA 5, HBD 1, PSA 95.9, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCC(CO)CC3)cc3cccnc23)c1
InChIKey: MAYWACNVGOUYEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.42, ALogP 3.38, HBA 5, HBD 1, PSA 73.04, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCC(O)CC3)cc3cccnc23)c1
InChIKey: QCUDYPFUGBBWLV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.39, ALogP 3.13, HBA 5, HBD 1, PSA 73.04, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCOCC3)cc3cccnc23)c1
InChIKey: CVPKWXCIRUILCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.36, ALogP 3.01, HBA 5, HBD 0, PSA 62.04, QED 0.73
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIKey: QTSVWTOOIVCRTC-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.87, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(OC)cc21
InChIKey: SCBYFKBIGNLXLQ-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.9, ALogP 3.76, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(C(F)(F)F)cc21
InChIKey: GZEBDYPIIBQKLB-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.87, ALogP 4.77, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: JTJHWPZHGXPNLS-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.31, ALogP 4.54, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(C#N)ccc21
InChIKey: CAXOHDJNVLNQFB-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.88, ALogP 3.62, HBA 5, HBD 1, PSA 87.78, QED 0.72
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(CO)ccc21
InChIKey: BZVBLAIMHMZKEO-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.9, ALogP 3.24, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(CO)cc21
InChIKey: AFCBFUKNQZGESW-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.9, ALogP 3.24, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(C(N)=O)ccc21
InChIKey: AZARZXPPTBHSKU-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.9, ALogP 2.85, HBA 5, HBD 2, PSA 107.08, QED 0.66
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(CN(C)C)cc21
InChIKey: RPHQHONTYLPFAB-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 420.97, ALogP 3.81, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(N3CCOCC3)ccc21
InChIKey: RHPFHNFTPUBQQQ-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.98, ALogP 3.59, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(S(C)(=O)=O)cc21
InChIKey: GHJHGZKWKLQQOO-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 441.96, ALogP 3.15, HBA 6, HBD 1, PSA 98.13, QED 0.63
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cccc(Cl)c21
InChIKey: FLYXTTPNIGWWKY-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.32, ALogP 4.4, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cccnc21
InChIKey: YXIVCZGIYADXQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.86, ALogP 3.14, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccncc21
InChIKey: LRPNITWPHYVRQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.86, ALogP 3.14, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cnccc21
InChIKey: OTNJLOBFUMVRLU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.86, ALogP 3.14, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ncccc21
InChIKey: AGTWTNALRMIKJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.86, ALogP 3.14, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)C2CC2)nc2ccc(C(F)(F)F)cc21
InChIKey: MMQJRQKIIOSHQH-SECBINFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.39, ALogP 3.22, HBA 4, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)C2CCCC2)nc2ccc(C(F)(F)F)cc21
InChIKey: LELQDIWSGRAFQR-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.44, ALogP 4, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccccc2)nc2ccc(C(F)(F)F)cc21
InChIKey: WTCZLNOVVTULFB-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.42, ALogP 4.11, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(F)cc2)nc2ccc(C(F)(F)F)cc21
InChIKey: CUXYCPLCNZQYIO-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.41, ALogP 4.25, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C)cc2)nc2ccc(C(F)(F)F)cc21
InChIKey: OCPCKFPFCKFYQJ-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.45, ALogP 4.42, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nc2ccc(C(F)(F)F)cc21
InChIKey: GJEMHCDKAUSJON-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.43, ALogP 3.99, HBA 5, HBD 1, PSA 87.78, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cccc(Cl)c2)nc2ccc(C(F)(F)F)cc21
InChIKey: CNNYMQSDYQDLRY-LLVKDONJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.87, ALogP 4.77, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nc2ccc(C(F)(F)F)cc21
InChIKey: XMNQHBNCGQLYCC-GFCCVEGCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.43, ALogP 3.99, HBA 5, HBD 1, PSA 87.78, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(NC(C)=O)c(C)c2)nc2ccc(C(F)(F)F)cc21
InChIKey: KKOPJSVSPWYFMA-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 468.5, ALogP 4.38, HBA 5, HBD 2, PSA 93.09, QED 0.56
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(CC(C)C)cc2)nc2ccc(C(F)(F)F)cc21
InChIKey: GNFAMJFJZGPKJW-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.53, ALogP 5.31, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2c(F)cc(F)cc2F)nc2ccc(C(F)(F)F)cc21
InChIKey: MLWKTXXUFQXJGA-SECBINFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor translocation
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.39, ALogP 4.53, HBA 4, HBD 1, PSA 63.99, QED 0.58