lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: AMAVJINBCBZRCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): O=C(c1n[nH]c2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: CACDSTLXMIALPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.39, ALogP 2.72, HBA 6, HBD 1, PSA 97.14, QED 0.59
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCn1c2ccccc2c2cnccc21
InChIKey: OPFRBMAAOMJVSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 418.54, ALogP 6.95, HBA 4, HBD 0, PSA 35.64, QED 0.26
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCn1c2ccccc2c2cnccc21
InChIKey: MBRGIDAUVMZILJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.57, ALogP 7.34, HBA 4, HBD 0, PSA 35.64, QED 0.24
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCCn1c2ccccc2c2cnccc21
InChIKey: JRWBNECKRJFWHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.6, ALogP 7.73, HBA 4, HBD 0, PSA 35.64, QED 0.21
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCCCn1c2ccccc2c2cnccc21
InChIKey: WIBZBHAULNIINQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c1cnccc1n2CCCCCCCCCn1c2ccncc2c2cc(OC)ccc21
InChIKey: UHWJIWJJNDGXLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.68, ALogP 8.14, HBA 6, HBD 0, PSA 54.1, QED 0.15
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: HVLBRSNGGVLOEK-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.61, ALogP 5.81, HBA 2, HBD 0, PSA 17.62, QED 0.22
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: PFKUKLVQUNQDPK-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.64, ALogP 6.2, HBA 2, HBD 0, PSA 17.62, QED 0.19
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: DQGOQXAHWCYMFP-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.67, ALogP 6.59, HBA 2, HBD 0, PSA 17.62, QED 0.17
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: JMXLLZKAAIMOBQ-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: RPVPAKIWTVNRFR-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 550.75, ALogP 7, HBA 4, HBD 0, PSA 36.08, QED 0.12
Compound (SMILES): CC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIKey: NCGXVXAWEHFENJ-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 518.75, ALogP 7.95, HBA 2, HBD 0, PSA 17.62, QED 0.12
Compound (SMILES): OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIKey: PMUWDIDEHFRKTL-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 550.75, ALogP 5.89, HBA 4, HBD 2, PSA 58.08, QED 0.13
Compound (SMILES): CCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIKey: NKPZBKMTEFBLRN-UHFFFAOYSA-L
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.8, ALogP 8.73, HBA 2, HBD 0, PSA 17.62, QED 0.1
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: BJBIAMDOQDJAHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.66, ALogP 5.83, HBA 4, HBD 0, PSA 16.34, QED 0.33
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: JYADYCRETGCYTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.69, ALogP 6.22, HBA 4, HBD 0, PSA 16.34, QED 0.29
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: HCYMADVHXFCXLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 482.72, ALogP 6.61, HBA 4, HBD 0, PSA 16.34, QED 0.25
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: UOUFDKZYWIUMHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1
InChIKey: IFDUUTRILGIIKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 556.8, ALogP 7.02, HBA 6, HBD 0, PSA 34.8, QED 0.18
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)[nH]c2)NC1=S
InChIKey: IWSWTVREIULVFV-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 235.27, ALogP 0.06, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(=O)[nH]c1
InChIKey: ILQADRCJYUVSEN-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 221.24, ALogP -0.28, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)n(Cc3ccccc3)c2)NC1=S
InChIKey: ORESZEYKAHLKRD-NTEUORMPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH
Measurement: Ki = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 325.39, ALogP 1.58, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1
InChIKey: NEJGUCSKQVFSJQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.35, ALogP 1.48, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: ICQCMPQEFWZGRJ-OAQYLSRUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 2, PSA 76.71, QED 0.6
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 (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 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.48, ALogP 4.57, HBA 4, HBD 2, PSA 67.15, QED 0.7
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 568 nM (pChEMBL 6.25)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
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 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
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](Cc3ccccc3)CO2)cc1
InChIKey: NZBHFBGHVBAHOW-FQEVSTJZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-flagged recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 pre-incubated for 15 mins before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-flagged recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 pre-incubated for 15 mins before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
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: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.45, ALogP 2.33, HBA 6, HBD 4, PSA 117.42, QED 0.48
Compound (SMILES): CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cnccc21
InChIKey: OTNJLOBFUMVRLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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)c2cccnc2)nc2ccc(C(F)(F)F)cc21
InChIKey: KJFJNOQRMGDJEA-LLVKDONJSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21
InChIKey: GAPKQSFTRWQZTL-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.41, ALogP 2.78, HBA 7, HBD 1, PSA 113.56, QED 0.67
Compound (SMILES): CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21
InChIKey: BBYGAEPKKAXIBP-GFCCVEGCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.48, ALogP 2.63, HBA 7, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: BFDSCBNQKZOCJH-GRVQADPTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.47
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: AYQSOQAXHARFPU-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced SPDEF gene expression by Array Plate assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: KEYYQAMBUIZXPY-WTVGNSLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of DHT-induced SPDEF gene expression by Array Plate assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.68, ALogP 2.63, HBA 10, HBD 3, PSA 156.66, QED 0.32
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: RGHQRULWHKEQHE-GRVQADPTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 528.64, ALogP 3.09, HBA 8, HBD 3, PSA 130.36, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-XVRWHRFDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 BD1 (K71 to N194 residues) expressed in bacterial expression system using H4K5acIC8acK12acK16ac-biotinylated peptide as substrate preincubated for 30 mins followed by substrate addition by AlphaScreen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: GKMMNQCWGZRQTN-HBLJOAJLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.64, ALogP 2.3, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12
InChIKey: MFAGIEMFDDDLMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 509.65, ALogP 6.11, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(N)cc(F)cc12
InChIKey: XUTOMVGDKDXBCI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from human progesterone receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.46, ALogP 5.34, HBA 3, HBD 2, PSA 54.28, QED 0.42
Compound (SMILES): COc1ccc(F)cc1-c1c[nH]c2c(NC(C)=O)cccc12
InChIKey: CVQKNTTYZMQDMD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.32, ALogP 3.94, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3ccccc3)c2c1
InChIKey: KBXBYJUQOSJVJK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.41, ALogP 3.52, HBA 3, HBD 2, PSA 71.19, QED 0.77
Compound (SMILES): COc1cc(NS(C)(=O)=O)c2[nH]c(C)c(-c3cc(F)ccc3OC)c2c1
InChIKey: URYARKSTCIJGME-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.43, ALogP 3.67, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc2cc[nH]c12
InChIKey: MEWQFKSUHJZGCA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 210.26, ALogP 1.54, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1c(CN(C)Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)(C)C)cc12
InChIKey: KPKCYUMBFMYREG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.67, ALogP 6.28, HBA 4, HBD 2, PSA 74.43, QED 0.28
Compound (SMILES): COc1cc(F)ccc1-c1c(Cc2ccccc2)[nH]c2c(NS(C)(=O)=O)cc(C(C)C)cc12
InChIKey: DLHJAQJQFLHXNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.58, ALogP 6.07, HBA 3, HBD 2, PSA 71.19, QED 0.35
Compound (SMILES): COc1ccc(F)cc1-c1c(-c2ccccc2)[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: VBGYFNUDIFNZRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.47, ALogP 5.02, HBA 3, HBD 2, PSA 71.19, QED 0.49
Compound (SMILES): COc1cc(F)ccc1-c1c(C)[nH]c2c(NS(C)(=O)=O)cc(F)cc12
InChIKey: SAVAEFOXNWPFKB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.39, ALogP 3.8, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: XCCRMYVOJIFMED-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.83, ALogP 3.87, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3cccc(Cl)c3)c[nH]c12
InChIKey: SXIDZLMPGLSSSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.8, ALogP 3.86, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): COc1ccccc1-c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: UTPNUAIWPWLJEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.38, ALogP 3.22, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3ccc(F)cc3)c[nH]c12
InChIKey: JXRAVTIDZDMHLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.35, ALogP 3.35, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): COCCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: VARCSQSOWLMGTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 248.28, ALogP 0.78, HBA 3, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCc1ccccc1)C2
InChIKey: QMFJNBILTNXCGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 280.33, ALogP 1.98, HBA 2, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCc1ccccc1)C2
InChIKey: JGWQDYTVDJMRNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 294.35, ALogP 2.37, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCOCC1)C2
InChIKey: SDTLVPAVHMUAEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.34, ALogP 0.07, HBA 4, HBD 1, PSA 75.87, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCOCC1)C2
InChIKey: FGRNZZFSZOJDGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 303.36, ALogP 0.46, HBA 4, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCCCC1)C2
InChIKey: GKALQNMQWUAENE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.39, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCCc3ccccc31)C2
InChIKey: WGTJWDKKJAQXMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed. In a further preferred screening method, the PARP proteins are PARP-1, PARP-2 and PARP-3. The term PARP protein encompasses full-length native proteins as well as fragments thereof. More preferably, R11 is hydrogen or methyl, m is 0 or 1; when m is 1, n is 3 or 6, X′″ is trifluoroacetate. The 5H-phenanthridin-6-one-derived probe (IP) was selected for its capability of binding to the PARP proteins, both encompassing full-length native proteins and fragments thereof.The polarization signal can be measured, e.g., by a plate reader such as the Saphire2 (Tecan). Data analysis was performed, e.g., by using the Dynafit software. Displacement data were also fitted, e.g., by using Excel spreadsheet (Microsoft Inc. Seattle, USA) to a four parameter logistic model (4PL), or Hill-Slope model. The assay was used to test compounds of the present invention. The displacement ability of the test compounds of formula (I) is in correlation with the compounds affinity for the NAD pocket of the enzyme. Specific probes of formula (IP) used in the assay are:  P1. 9-Dimethylamino-11,11-dimethyl-1-(3-{methyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-carbamoyl}-propyl-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P2. 9-Dimethylamino-11,11-dimethyl-1-[3-(3-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-propylcarbamoyl)-propyl])-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate;  P3. 9-Dimethylamino-11,11-dimethyl-1-[3-(6-{[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-amino}-hexylcarbamoyl)-propyl]-2,3,4,11-tetrahydro-naphtho[2,3-g]quinolinium trifluoroacetate.A compound of formula (IP) as defined above can be prepared as described in WO 2010/133647.The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3. The ability of the probe of formula (IP) to bind full-length PARP-1, -2 and -3 has been previously reported (WO 2010/133647). The assay has been validated as described in WO 2010/133647.
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.41, ALogP 2.19, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2
InChIKey: UREAUZAZNZXBOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 1.8, HBA 3, HBD 1, PSA 66.64, QED 0.93