lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCCCOC(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UOZTXBTUHKICSN-RLUTVEAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.61, ALogP 2.81, HBA 7, HBD 3, PSA 109.03, QED 0.18
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to TTK (unknown origin)
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 47 nM (pChEMBL 7.329999923706055)
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 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 = 28 nM (pChEMBL 7.550000190734863)
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 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 = 51 nM (pChEMBL 7.289999961853027)
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 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 = 64 nM (pChEMBL 7.190000057220459)
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 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 = 57 nM (pChEMBL 7.239999771118164)
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 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 = 27 nM (pChEMBL 7.570000171661377)
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 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 = 21 nM (pChEMBL 7.679999828338623)
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 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 = 151 nM (pChEMBL 6.820000171661377)
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 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 = 246 nM (pChEMBL 6.610000133514404)
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 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 = 194 nM (pChEMBL 6.710000038146973)
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 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 = 79 nM (pChEMBL 7.099999904632568)
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 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 = 139 nM (pChEMBL 6.860000133514404)
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 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 = 178 nM (pChEMBL 6.75)
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 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 = 720 nM (pChEMBL 6.139999866485596)
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 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 = 2900 nM (pChEMBL 5.539999961853027)
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 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 = 650 nM (pChEMBL 6.190000057220459)
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 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 = 350 nM (pChEMBL 6.460000038146973)
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 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 = 360 nM (pChEMBL 6.440000057220459)
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 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 = 1200 nM (pChEMBL 5.920000076293945)
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 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 = 250 nM (pChEMBL 6.599999904632568)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 > 6200 nM (pChEMBL 5.208000183105469)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: 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 = 360 nM (pChEMBL 6.440000057220459)
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: 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 = 1700 nM (pChEMBL 5.769999980926514)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant human GST-tagged CDK4/cyclin D1 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 = 910 nM (pChEMBL 6.039999961853027)
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: 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 = 2700 nM (pChEMBL 5.570000171661377)
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 after 8 hrs by Western blot analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
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 after 8 hrs by Western blot analysis
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
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 after 8 hrs by Western blot analysis
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.18, ALogP 3.17, HBA 6, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C#N)nn12
InChIKey: MJXDEWFHPFEJGC-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.18, ALogP 2.41, HBA 6, HBD 1, PSA 106.36, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(=O)O)nn12
InChIKey: GZXOWOHQIVJXEJ-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.18, ALogP 3, HBA 6, HBD 2, PSA 105.82, QED 0.72
Compound (SMILES): CNc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: ZKBRUBZCHQISOA-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 404.18, ALogP 4.35, HBA 5, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): CC(O)c1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: MRBWGNISLLFDCV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.19, ALogP 4.36, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(CO)n2nc(C(F)(F)F)cc12
InChIKey: UFEHEJFNANDFOX-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.16, ALogP 3.8, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): COCc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: YZHIGUYRISCRJU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.19, ALogP 4.45, HBA 5, HBD 1, PSA 68.52, QED 0.68
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: QHAJNTFLVQPGDQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.17, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)F)nn12
InChIKey: MFILFHJGVHTMEW-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 387.17, ALogP 4.23, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccnn12
InChIKey: ORNPDVMVQUKYLE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.17, ALogP 3.3, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccnn12
InChIKey: BPCHHKXGJFXGRO-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.17, ALogP 2.54, HBA 5, HBD 1, PSA 82.57, QED 0.58
Compound (SMILES): CCc1cc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)n2n1
InChIKey: RMJIJZTUNKBXMN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.22, ALogP 3.86, HBA 5, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): CCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc(OC)n2n1
InChIKey: QOAHYCKNBSEPNZ-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.22, ALogP 3.1, HBA 5, HBD 1, PSA 82.57, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)C)nn12
InChIKey: FBOBBIQRVQOSMF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.25, ALogP 4.42, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C(C)C)nn12
InChIKey: BMQQLAKKPBQYND-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 = 10 nM (pChEMBL 8)
Descriptors: MW 395.25, ALogP 3.66, HBA 5, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C3CC3)nn12
InChIKey: FIZKIVGFRFWFSS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.23, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C3CC3)nn12
InChIKey: DXSFEZBLZCGIEI-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 393.23, ALogP 3.41, HBA 5, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)O)nn12
InChIKey: LMGUYYRKCSRAIH-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.22, ALogP 3.35, HBA 6, HBD 2, PSA 88.75, QED 0.72
Compound (SMILES): COCc1cc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)n2n1
InChIKey: OERWWVGNBDTLRS-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.22, ALogP 3.44, HBA 6, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): COCc1cc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc(OC)n2n1
InChIKey: NBVWYJGOOAQQHF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.22, ALogP 2.68, HBA 6, HBD 1, PSA 91.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)=O)nn12
InChIKey: WPIPZOUMYNFJRO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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=O)nn12
InChIKey: BYRLXEVEBDHKLP-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 365.18, ALogP 3.11, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(/C=N/O)nn12
InChIKey: DYIJDJQBOLVHHO-PTXOJBNSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.19, ALogP 3.11, HBA 7, HBD 2, PSA 101.11, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: VHYJJZZCHUGEDB-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 405.16, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: CGEGILNKWHABIV-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.16, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: OODHUQZPZLVRNY-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 404.18, ALogP 4.49, HBA 5, HBD 0, PSA 56.49, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Cc2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: UHBUMOOBVXABDJ-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 335.29, ALogP 3.18, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1ccc(CNc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: BIPWGPASUVKXCY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 391.18, ALogP 4.68, HBA 5, HBD 1, PSA 51.45, QED 0.7
Compound (SMILES): COc1ccc(C(O)Cc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: VBFAYOJVHJXVMZ-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 406.19, ALogP 4.34, HBA 5, HBD 1, PSA 59.65, QED 0.7
Compound (SMILES): COc1ccc(C(O)Cc2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: FCWIFPBOIKZMNU-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.3, ALogP 3.03, HBA 5, HBD 1, PSA 59.65, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: RARCYWIEWUGXNA-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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.27, ALogP 2.82, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: CMHSUVQOBHWOJF-DUXPYHPUSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 388.18, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: PRXNNQRBXHRZRG-NSCUHMNNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc(CCc2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: VJPXICHKIMULCX-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 321.3, ALogP 3.54, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): COc1ccc(C(=O)c2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: LKJCOUAKTBUBPD-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.26, ALogP 2.99, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): COc1ccc(C(O)c2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: PCHJMMCRUACMBB-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 323.27, ALogP 2.84, HBA 5, HBD 1, PSA 59.65, QED 0.81
Compound (SMILES): COc1ccc(Cc2ccncc2)c2cc(C(F)(F)F)nn12
InChIKey: ORKNNDSKZFUCDF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domains PDE3A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.27, ALogP 3.35, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C(F)(F)F)nn12
InChIKey: CKVIZDXHRLMKMW-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.16, ALogP 3.55, HBA 5, HBD 1, PSA 82.57, QED 0.52
Compound (SMILES): COc1cccc2c(C(=O)Nc3c(Cl)cncc3Cl)c(C(F)(F)F)nn12
InChIKey: IGHLODVHSRZSQA-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 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.16, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.71
Compound (SMILES): COc1cccc2c(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)c(C(F)(F)F)nn12
InChIKey: SZWIWEJHSXQNFT-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 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 421.16, ALogP 3.55, HBA 5, HBD 1, PSA 82.57, QED 0.52
Compound (SMILES): COc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F
InChIKey: PKCHWHMQABQDIP-GAJHUEQPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 422.46, ALogP 3.44, HBA 6, HBD 1, PSA 86.23, QED 0.6
Compound (SMILES): Cc1n[nH]c(C)c1CCC(=O)Nc1nnc2n1CCS2
InChIKey: MFFZLCHXVSDXCC-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 292.37, ALogP 1.3, HBA 6, HBD 2, PSA 88.49, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCCS3)cc1
InChIKey: DXKTUEURAASGGW-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 316.43, ALogP 3.32, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(Nc1nnc2n1CCCS2)c1ccccc1
InChIKey: YWWGDCFJYFTFQU-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 260.32, ALogP 2.03, HBA 5, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): CC(C)CC(=O)Nc1nnc2n1CCCS2
InChIKey: PSPLMIZRYPJZLI-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 240.33, ALogP 1.76, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): CC(=O)Nc1nnc2n1CCCS2
InChIKey: HTWVUABWSVFZBF-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 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 198.25, ALogP 0.73, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(Nc1nnc2n1CCS2)C1CC1
InChIKey: AUYTYUIUBJRLJT-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 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.26, ALogP 0.73, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1nnc2n1CCS2)C1CCC1
InChIKey: ZMAKLNGTHCMQJG-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 224.29, ALogP 1.12, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): O=C(Nc1nnc2n1CCS2)C1CCCC1
InChIKey: BQOYNWDBVCGSMN-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 238.32, ALogP 1.51, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): O=C(Nc1nnc2n1CCS2)C1CCCCC1
InChIKey: KSZOLIJUMNAWAQ-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 252.34, ALogP 1.9, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): O=C(CC1CCCCC1)Nc1nnc2n1CCS2
InChIKey: ZLVBRODKTDLLBH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.37, ALogP 2.29, HBA 5, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CC1CCOCC1)Nc1nnc2n1CCS2
InChIKey: HGROQGKIHLLDFI-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.34, ALogP 1.14, HBA 6, HBD 1, PSA 69.04, QED 0.89
Compound (SMILES): O=C(CCC1CCCC1)Nc1nnc2n1CCS2
InChIKey: GNNYYUFPAQKZRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.4, ALogP 2.68, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(CCC1CCCCCC1)Nc1nnc2n1CCS2
InChIKey: MEDYPYDJMVEPGH-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 294.42, ALogP 3.07, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc2n1CCS2
InChIKey: ONCJSFSSELVSLU-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 274.35, ALogP 1.96, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCCC1CCCCC1)Nc1nnc2n1CCS2
InChIKey: PFBKQGHZLCZJTR-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.42, ALogP 3.07, HBA 5, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nnc2n1CCS2
InChIKey: VFUWAHUHAFPOSG-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.38, ALogP 2.35, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(NCc1ccccc1)Nc1nnc2n1CCS2
InChIKey: BRDLGGNPTNEDOF-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 275.34, ALogP 1.71, HBA 5, HBD 2, PSA 71.84, QED 0.89
Compound (SMILES): O=C(CCC1CCNCC1)Nc1nnc2n1CCS2
InChIKey: XGWXRNCKMQNTJY-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.39, ALogP 1.1, HBA 6, HBD 2, PSA 71.84, QED 0.86
Compound (SMILES): O=C(CCc1ccccc1F)Nc1nnc2n1CCS2
InChIKey: KJHZFVNEKYERNS-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.34, ALogP 2.09, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): O=C(CCc1ccccc1Cl)Nc1nnc2n1CCS2
InChIKey: IGUUHDRIMHCZGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): Cc1cccc(C)c1CCC(=O)Nc1nnc2n1CCS2
InChIKey: LYJMTDMQIGWSDV-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.4, ALogP 2.57, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2
InChIKey: APINASOTMBYJNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged human TNKS1 expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1cccnc1)Nc1nnc2n1CCS2
InChIKey: WMZLBAPRODMKCQ-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 275.34, ALogP 1.35, HBA 6, HBD 1, PSA 72.7, QED 0.91
Compound (SMILES): O=C(CCc1ccncc1)Nc1nnc2n1CCS2
InChIKey: JKLKHDIYGATSOY-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 275.34, ALogP 1.35, HBA 6, HBD 1, PSA 72.7, QED 0.91