lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PZJIORSTWTVMPM-UZRFBLNJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.64, ALogP 4.24, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ZAUGVKYIEPVOOO-CGBBJANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 576.65, ALogP 3.07, HBA 7, HBD 4, PSA 120.03, QED 0.18
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OFDBSOZDYKJEFG-CAALGAHQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 562.63, ALogP 3.03, HBA 7, HBD 4, PSA 120.03, QED 0.2
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: VDLAKWBRPSVZBP-XPLIUGCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 562.63, ALogP 3.59, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OOOLZCKPVRMIHJ-QKDGCWAWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 588.54, ALogP 3.7, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: HRIOTEGBWIQIPA-ZZSUWZICSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 564.65, ALogP 3.05, HBA 8, HBD 3, PSA 117.62, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: BNFJJDOJXXRZDV-NAOLWSJMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 565.63, ALogP 3.38, HBA 8, HBD 3, PSA 125.83, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PMIMNVFAGLMWQP-NNWAQCLVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.64, ALogP 3.5, HBA 7, HBD 3, PSA 112.69, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-UDLQCLCKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-DAMLKHMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): COc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YDLJWZHCJHGQOV-MMIABTCFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.6, ALogP 3.15, HBA 5, HBD 3, PSA 90.57, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: JJZNHUUZTYYRMQ-KYJTYKTMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.6, ALogP 4.09, HBA 5, HBD 3, PSA 90.57, QED 0.29
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: KVJZSBQIJYQMHT-STZPNVHWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 546.63, ALogP 3.45, HBA 6, HBD 4, PSA 110.8, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: KNBBTCRFFYVMIG-CTLVIRCOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 434.58, ALogP 2.85, HBA 5, HBD 4, PSA 101.57, QED 0.33
Compound (SMILES): [2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)(C)C)c1
InChIKey: FIUDDEQHPBHZBI-CPTQHNDESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: WHGCVYRLVFZOSN-JUZXMZQFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 546.63, ALogP 3.93, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding affinity to STK16 (unknown origin)
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CC[C@@H](O)C3)CC2)n1
InChIKey: JOAJAXWKPSMMPG-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 541.67, ALogP 2.8, HBA 9, HBD 2, PSA 126.65, QED 0.4
Compound (SMILES): COC1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIKey: PNNXIBYYPQRHFG-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 569.73, ALogP 3.84, HBA 9, HBD 1, PSA 115.65, QED 0.37
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(F)(F)CC3)CC2)n1
InChIKey: JQCBHTULSVVPFD-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.68, ALogP 4.46, HBA 8, HBD 1, PSA 106.42, QED 0.38
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CC[C@@H](F)C3)CC2)n1
InChIKey: PLJKGPIWOOUPAJ-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.67, ALogP 3.78, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIKey: BXZQZGKOTDCAKN-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.69, ALogP 4.07, HBA 8, HBD 1, PSA 106.42, QED 0.37
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIKey: LZFPDJIWDHUHJG-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.64, ALogP 3.98, HBA 8, HBD 2, PSA 106.34, QED 0.44
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIKey: MSNLSSCFMUKCNV-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.63, ALogP 3.37, HBA 9, HBD 2, PSA 119.23, QED 0.44
Compound (SMILES): CS(=O)(=O)CCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: UXBBRWNEXINJRZ-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.52, ALogP 1.95, HBA 9, HBD 2, PSA 119.23, QED 0.58
Compound (SMILES): CS(=O)(=O)NCCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: JPCGBNVFAUAQSJ-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.56, ALogP 1.85, HBA 9, HBD 3, PSA 131.26, QED 0.41
Compound (SMILES): OCC(O)COc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ATAFJTOBINKREW-YEFDVDDDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.45, ALogP 1.26, HBA 9, HBD 4, PSA 125.55, QED 0.47
Compound (SMILES): CCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: INESNNFVDPZTKT-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.45, ALogP 3.32, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): OCCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: SPBVUOILOVHJPD-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.45, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): COc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: MUNGYPZWBYEXFS-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.4, ALogP 2.54, HBA 7, HBD 2, PSA 85.09, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: CVPRZXVWXVVWIX-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.38, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(N3CCc4ccccc43)n2)CC1
InChIKey: GPOWPOIXOOBZKA-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.4, ALogP 2.89, HBA 5, HBD 2, PSA 61.28, QED 0.91
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3n[nH]c4ccccc34)n2)CC1
InChIKey: NIWQPPGSGWOACD-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.37, ALogP 2.74, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1
InChIKey: DPTBYUQHDCZBPL-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 309.37, ALogP 2.53, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3ccc4ccccc43)n2)CC1
InChIKey: DXTHSIZXMXMTFL-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.38, ALogP 3.14, HBA 5, HBD 2, PSA 62.97, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3nnc4ccccn34)n2)CC1
InChIKey: XPAKMIJLBUHCFY-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.36, ALogP 1.9, HBA 7, HBD 2, PSA 88.23, QED 0.77
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: RPBRKXHDLFDUJN-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 309.37, ALogP 2.51, HBA 6, HBD 2, PSA 75.34, QED 0.78
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
InChIKey: UWYRBEMRLWEHSY-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.48, ALogP 2.04, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1
InChIKey: KTJOPUTZKZLREI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.48, ALogP 2.8, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JANAZDXNIOBICQ-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.41, ALogP 2.07, HBA 7, HBD 2, PSA 97.62, QED 0.75
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: YGGYBJSDWZSAAU-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.38, ALogP 1.89, HBA 7, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: VWIDJTODOGUOHO-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.51, ALogP 1.33, HBA 8, HBD 2, PSA 117.93, QED 0.62
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: KFIDJSXUJCJHQB-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): c1ccc2c(c1)nnn2-c1ccnc(NC2CCCCC2)n1
InChIKey: YVLVTFFRFJLZON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.36, ALogP 2.96, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KLBYVSOKDTXAPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured at 1 hr by Western blot analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.4, ALogP 5.34, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCCCN4CCCCC4)cc23)c1
InChIKey: CMIAMHVCKPWEGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured at 1 hr by Western blot analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.39, ALogP 5.42, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): O=C(CCOc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FCAVKAMZQCESHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured at 1 hr by Western blot analysis
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.34, ALogP 5.54, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C#N)nn12
InChIKey: PNSCSWQRGNOPKL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 362.18, ALogP 3.17, HBA 6, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): CC(O)c1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: MRBWGNISLLFDCV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.19, ALogP 4.36, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccnn12
InChIKey: ORNPDVMVQUKYLE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.17, ALogP 3.3, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCc1cc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)n2n1
InChIKey: RMJIJZTUNKBXMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.22, ALogP 3.86, HBA 5, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C3CC3)nn12
InChIKey: FIZKIVGFRFWFSS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 377.23, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)=O)nn12
InChIKey: WPIPZOUMYNFJRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.2, ALogP 3.5, HBA 6, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(/C=N/O)nn12
InChIKey: DYIJDJQBOLVHHO-PTXOJBNSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 380.19, ALogP 3.11, HBA 7, HBD 2, PSA 101.11, QED 0.41
Compound (SMILES): COc1ccc(CNc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: BIPWGPASUVKXCY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.18, ALogP 4.68, HBA 5, HBD 1, PSA 51.45, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: PRXNNQRBXHRZRG-NSCUHMNNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc(Cc2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: ORKNNDSKZFUCDF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.27, ALogP 3.35, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): COc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F
InChIKey: PKCHWHMQABQDIP-GAJHUEQPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.45, ALogP 3.75, HBA 6, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ncc1F
InChIKey: GFLJEIYYKHTWBI-GAJHUEQPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.45, ALogP 3.75, HBA 6, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): COCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIKey: WRPGNWQVJUWOTB-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.45, ALogP 3.58, HBA 6, HBD 1, PSA 86.23, QED 0.58
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: ASYOFUWVHKKMKT-WMZHIEFXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.44, ALogP 3.47, HBA 6, HBD 1, PSA 100.79, QED 0.66
Compound (SMILES): COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F
InChIKey: ZFEMHEFGCVEMHG-GAJHUEQPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.45, ALogP 3.75, HBA 6, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): COCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIKey: JCTVNMWALGTXGT-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.46, ALogP 3.44, HBA 6, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCCS3)cc1
InChIKey: DXKTUEURAASGGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.43, ALogP 3.32, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(CCC1CCCC1)Nc1nnc2n1CCS2
InChIKey: GNNYYUFPAQKZRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 266.37, ALogP 2.29, HBA 5, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CCC1CCCCC1)Nc1nnc2n1CCS2
InChIKey: UVPFWJCKEJKCCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.4, ALogP 2.68, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(CCc1ccccc1Cl)Nc1nnc2n1CCS2
InChIKey: IGUUHDRIMHCZGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.79, ALogP 2.61, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): O=C(CCc1c(Cl)cccc1Cl)Nc1nnc2n1CCS2
InChIKey: DJNXWSQAIXTYAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2
InChIKey: APINASOTMBYJNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) after 60 mins by LC-MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1ccc(Cl)cc1Cl)Nc1nnc2n1CCS2
InChIKey: WPVANBBTWUUEFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) after 60 mins by LC-MS analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): [3H]C([3H])([3H])Oc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-RLXJOQACSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to human recombinant GPR35 expressed in CHO cells by scintillation counting analysis in presence of MgCl2
Measurement: Kd = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: WLZBCJBUOLWPFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 436.19, ALogP 3.65, HBA 5, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1F
InChIKey: HCMGOMCPWNDASB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 436.19, ALogP 3.65, HBA 5, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): COc1cc(F)c(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: GDUANFXPOZTYKS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 454.18, ALogP 3.79, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: CVGSJQCEOMANDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.33, ALogP 3.06, HBA 5, HBD 2, PSA 105.84, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: UVEVEDKDYQVRGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 369.33, ALogP 2.76, HBA 6, HBD 2, PSA 115.07, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c(F)c1
InChIKey: RTSDWCLRLRCROX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 391.74, ALogP 3.54, HBA 5, HBD 2, PSA 105.84, QED 0.7
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: WXMCOLGPDOYHNK-UITAMQMPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.27, ALogP 1.47, HBA 5, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): CSc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: ZVURGRBGOSQMCA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domains PDE4B (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 421.23, ALogP 5.03, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccccc2Cl)c1.[Cl-]
InChIKey: NVNFCIHGTUROJR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2cccc(F)c2)c1.[Cl-]
InChIKey: NSAUSPOJFGJJFQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2cccc(Cl)c2)c1.[Cl-]
InChIKey: AYCOVPDAJSVEKM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): Cc1cccc(C[n+]2cccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2)c1.[Cl-]
InChIKey: VZMYKUATGOKKEK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccc(F)cc2)c1.[Cl-]
InChIKey: OYPOZPHJRPTOKI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccccc2F)cc1.[Cl-]
InChIKey: HBQXRADLWTVSGZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIKey: QTDLKSPWGACSAP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): Cc1ccccc1C[n+]1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1.[Cl-]
InChIKey: SJTZINCAQJKBEJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2cccc(F)c2)cc1.[Cl-]
InChIKey: BJYLTPFYVQPTRD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): Cc1cccc(C[n+]2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)c1.[Cl-]
InChIKey: ZOUISPYSVWNBPX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.46, ALogP 3.66, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2cccc(Cl)c2)cc1.[Cl-]
InChIKey: KRTRNXPTGZACEK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 442.88, ALogP 4, HBA 5, HBD 1, PSA 93.13, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(F)cc2)cc1.[Cl-]
InChIKey: PKKXXHVZMPLOIT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1.[Cl-]
InChIKey: XLAPDIKTRLXRFU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 477.33, ALogP 4.65, HBA 5, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: CVAGDBZKCJJJSD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.33, ALogP 4.65, HBA 5, HBD 1, PSA 93.13, QED 0.34
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc[n+](Cc2ccccc2F)c1.[Cl-]
InChIKey: WZKDTJFNEURGPA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 2 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.43, ALogP 3.49, HBA 5, HBD 1, PSA 93.13, QED 0.4
Compound (SMILES): CCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: RITQLPXGOBXXJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.4, ALogP 4.3, HBA 5, HBD 1, PSA 78.35, QED 0.66
Compound (SMILES): CCCCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIKey: XSENQSLYGBWOAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.46, ALogP 5.08, HBA 5, HBD 1, PSA 78.35, QED 0.65
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: GMUOLTAXOQFSCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.45, ALogP 4.93, HBA 5, HBD 1, PSA 78.35, QED 0.41
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: JSMOJRVVJOBNCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.44, ALogP 5.07, HBA 5, HBD 1, PSA 78.35, QED 0.39
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: DHAXWBWQDZCBTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.44, ALogP 5.07, HBA 5, HBD 1, PSA 78.35, QED 0.39
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Cl)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: GGYOBJKJCOTCNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc(Cl)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: KIPNZDMWXFZOHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: RHARXOISERKWSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 430.89, ALogP 5.59, HBA 5, HBD 1, PSA 78.35, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1Cl)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: ITQOMDDZMBJVCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.34, ALogP 6.24, HBA 5, HBD 1, PSA 78.35, QED 0.3