lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIKey: MZYILFOKCRYYRO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 466.58, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CCN2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIKey: DMFOIHXHPDSGEJ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.6, ALogP 5.48, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIKey: RDLRORHWOZYTGM-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.62, ALogP 5.52, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)cc1
InChIKey: XTJMRCLOINUNKE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse recombinant MGAT2 assessed as reduction in enzyme-mediated deacylation of oleoyl-CoA incubated for 20 mins by CPM dye based fluorescence assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 466.62, ALogP 5.52, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): Nc1c2c(nc3sccc13)CCCC2
InChIKey: PMWMMNQYOBSEDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.3, ALogP 2.76, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Nc1c2c(nc3c4c(nn13)CCC4)CCC2
InChIKey: DKJLZDLLDSQAOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 60910 nM (pChEMBL 4.210000038146973)
Descriptors: MW 214.27, ALogP 1.29, HBA 4, HBD 1, PSA 56.21, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1C1CCCCC1S3)CCCC2
InChIKey: GTVDFNBZJUIHHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.41, ALogP 3.67, HBA 3, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): N#Cc1ncn(Cc2ccccc2Cl)c1/N=C/c1cc(Cl)cc(Cl)c1O
InChIKey: DALKCVMSYFMKDO-LIMNOBDPSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha assessed as reduction in enzyme-mediated kinetoplast DNA decatenation incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 34930 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.67, ALogP 5.22, HBA 5, HBD 1, PSA 74.2, QED 0.6
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 0.543 nM (pChEMBL 9.270000457763672)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 350.83, ALogP 3.87, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): COc1ccc(-c2c[nH]c3c(NS(C)(=O)=O)cccc23)cc1F
InChIKey: OKTNWHAYYQGWET-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.37, ALogP 3.35, HBA 3, HBD 2, PSA 71.19, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3cccc(Cl)c3)c[nH]c12
InChIKey: SXIDZLMPGLSSSR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competition binding assay
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 304.35, ALogP 3.35, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CCSCC(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21
InChIKey: NPIDLCLCPCJDAM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.87, ALogP 4.87, HBA 4, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): C=C(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21
InChIKey: IYKFIINNQOFITE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.73, ALogP 4.04, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCOCC(C(=O)c1ccc(Cl)cc1)n1cnc2ncnc(N)c21
InChIKey: KUAQQWXZBQXKEU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.79, ALogP 2.52, HBA 7, HBD 1, PSA 95.92, QED 0.69
Compound (SMILES): COCCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: VARCSQSOWLMGTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 248.28, ALogP 0.78, HBA 3, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): COCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: ZWBARJOHZLFHQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 234.25, ALogP 0.39, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCCO1)C2
InChIKey: OZYHJESEJQARLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 260.29, ALogP 0.92, HBA 3, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCO)C2
InChIKey: HGBGVYVWYQKXTN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 220.23, ALogP -0.27, HBA 3, HBD 2, PSA 83.63, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: BDTIOERZNDWXLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 266.3, ALogP 1.94, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCc1ccccc1)C2
InChIKey: QMFJNBILTNXCGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 178 nM (pChEMBL 6.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.35, ALogP 2.37, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2
InChIKey: JDJQWPULECUFIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 281.31, ALogP 1.38, HBA 3, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCOCC1)C2
InChIKey: SDTLVPAVHMUAEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 303.36, ALogP 0.46, HBA 4, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCCCC1)C2
InChIKey: VWJCDLNJKREQPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCCCC1)C2
InChIKey: GKALQNMQWUAENE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 301.39, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: QKSNNWPLGOKMHZ-OKILXGFUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.44, ALogP 2.39, HBA 3, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCC(N3CCCCC3)CC1)C2
InChIKey: IFYZHTOYLJQIFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.52, ALogP 2.08, HBA 4, HBD 1, PSA 69.88, QED 0.82
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCCN1CCC(Cc3ccccc3)CC1)C2
InChIKey: XURWTHPKVQLLQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.52, ALogP 3.09, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CCN1CCCc3ccccc31)C2
InChIKey: WGTJWDKKJAQXMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 5776 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.41, ALogP 1.8, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: BIQGCSULLOYSIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: CJNLSQVARWMQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.49, ALogP 2.96, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: SBMWFEAZZKPUOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.65, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CC(=O)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: CMCZUAADWXQMGN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.35, ALogP 0.75, HBA 3, HBD 1, PSA 83.71, QED 0.87
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CC3)CC1)C2
InChIKey: VUYFNAULJNANJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.38, ALogP 1.14, HBA 3, HBD 1, PSA 83.71, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2
InChIKey: FJTANWLMPVRWJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.47, ALogP 2.31, HBA 3, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: BRGXBMWHIKYUSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 273.34, ALogP 0.84, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): CCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: INAAMCQWURLRDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: MSOMGRYOZBJWOT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 301.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: YEJCAPFHBURMPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(CC3CC3)CC1)C2
InChIKey: FSXCZROERMGUME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.4, ALogP 1.62, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: DYBBOUMPDJICSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 317.39, ALogP 0.85, HBA 4, HBD 1, PSA 75.87, QED 0.87
Compound (SMILES): Cc1ccccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: LVFBZVPGEPDXOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: 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 probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIKey: ITESAINVLAOGRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 8714 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: AHFNDPZJODGJTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 8991 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3Br)CC1)C2
InChIKey: NJRZPJLHTUEVTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 6916 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(Br)c3)CC1)C2
InChIKey: QPPJBNCZSPEBMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2
InChIKey: UZWHCDLHNJMQBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.33, ALogP 3.17, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3C(F)(F)F)CC1)C2
InChIKey: IIIYUFCWDAEBTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2
InChIKey: HRVLKKDUPMXUNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C2
InChIKey: FRWIIFSPNRVERL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 3627 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CN(C)c1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: SIZUTXILIWZSBX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 2.47, HBA 4, HBD 1, PSA 69.88, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccncc3)CC1)C2
InChIKey: AOZCRPBUUBEYOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccnc3)CC1)C2
InChIKey: OVLKNUOJLKTKMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: 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.Affinity binding constants (Kd) and DC50s (the compound concentration at which the polarization signal is diminished by 50% compared to untreated controls) of the test compounds can be determined as explained in WO 2010133647.
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccn3)CC1)C2
InChIKey: CCGJVGSERDTSKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccs3)CC1)C2
InChIKey: VASLQBSSVPMGKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 355.46, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccsc3)CC1)C2
InChIKey: RBNSMVGFGNNHLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 355.46, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccco3)CC1)C2
InChIKey: XEVOIPORGFHFTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 339.4, ALogP 2, HBA 4, HBD 1, PSA 79.78, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccoc3)CC1)C2
InChIKey: HAPBLGPUQRBOCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 339.4, ALogP 2, HBA 4, HBD 1, PSA 79.78, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc[nH]3)CC1)C2
InChIKey: RRKFGRBPRSLJIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 338.41, ALogP 1.73, HBA 3, HBD 2, PSA 82.43, QED 0.89
Compound (SMILES): Cn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: RQJRYJMBMVWZEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 1.74, HBA 4, HBD 1, PSA 71.57, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc4[nH]ccc34)CC1)C2
InChIKey: ZAILEKMOQXHRQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2
InChIKey: WFMWDGUOCLWPNZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: 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 probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCOCC3)CC1)C2
InChIKey: JDUWWYRZYIZTIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 1.38, HBA 4, HBD 1, PSA 75.87, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: UYRWBJIRLVJAMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 3937 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.44, ALogP 2.78, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC4(CC3)OCCO4)CC1)C2
InChIKey: VDHNNDGVTZVKBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.49, ALogP 1.89, HBA 5, HBD 1, PSA 85.1, QED 0.84
Compound (SMILES): NC(=O)c1c(F)ccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: TUJRHEPBGFDNPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MSLJBNUZYHPJBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(Cl)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MDAVOHPUDVLWCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: 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 probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 411.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(Cl)(Cl)CC3)CC1)C2
InChIKey: CXTSPYBVOJLLFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.34, ALogP 3.46, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: LIDPDKNJUKNKPQ-PEBGCTIMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.22, ALogP -2.5, HBA 10, HBD 5, PSA 197.75, QED 0.31
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: UTTXPVADCDYRBS-JXOAFFINSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.18, ALogP -2.37, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C
InChIKey: CMNHOTMTKIKUFQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Binding affinity to autotaxin (unknown origin) phosphodiesterase activity
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.74, ALogP 6.88, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: SVNKGQZUWGNNME-FDDDBJFASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.22, ALogP -2.2, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cc(-c3cccc(C(=O)O)c3)co2)cc(OC)c1OC
InChIKey: WLJBKPJKDQJKRM-FOKLQQMPSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of lactate dehydrogenase-A in human Raji cells assessed as reduction of intracellular lactate level after 3 hrs
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)s2)cc(OC)c1OC
InChIKey: GNBRKEXKCOIHLS-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 440.48, ALogP 3.9, HBA 7, HBD 2, PSA 106.45, QED 0.41
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccc(CO)c3)o2)c1
InChIKey: OWHKFYOJXLICPR-SRZZPIQSSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 364.36, ALogP 2.9, HBA 5, HBD 3, PSA 112.13, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccc4[nH]ncc4c3)o2)c1
InChIKey: QCEZVWUMLHGSRC-SSDVNMTOSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.36, ALogP 3.29, HBA 5, HBD 3, PSA 120.58, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccc4[nH]ccc4c3)o2)c1
InChIKey: MLUGAEOXORYDIO-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of lactate dehydrogenase-A in human Raji cells assessed as reduction of intracellular lactate level after 3 hrs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.89, HBA 4, HBD 3, PSA 107.69, QED 0.36
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: TYUVARMQUDPKMP-RQZCQDPDSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 297.27, ALogP 2.01, HBA 5, HBD 2, PSA 115.69, QED 0.65
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(O)cc2O)o1
InChIKey: WVNWXGUPFZZHDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 43290 nM (pChEMBL 4.360000133514404)
Descriptors: MW 439.43, ALogP 3.48, HBA 9, HBD 2, PSA 127.16, QED 0.43
Compound (SMILES): Nc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: NXUGNUNUQPRQIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 422.45, ALogP 3.65, HBA 8, HBD 1, PSA 112.72, QED 0.43
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: QUBLCFFIKVKFME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 44220 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.88, ALogP 4.72, HBA 7, HBD 0, PSA 86.7, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: BLDMCAJCUTWQRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 44930 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.93, QED 0.39
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LCPYSDJBXZLZLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 44760 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.43, ALogP 3.98, HBA 9, HBD 0, PSA 129.84, QED 0.28
Compound (SMILES): CC(C)C(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: WKFPHDJOQGQWKY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.84, ALogP 7.55, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: BTXPWFWKKABTDU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 724.93, ALogP 8.86, HBA 10, HBD 5, PSA 186.5, QED 0.07
Compound (SMILES): CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)C(C)C)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YZQHQZHJUAJWLA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 696.88, ALogP 7.93, HBA 10, HBD 5, PSA 186.5, QED 0.12
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: FINQJSXRBIUNSB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 710.91, ALogP 8.32, HBA 10, HBD 5, PSA 186.5, QED 0.11