lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(nc(NCCCCCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: ALQICOJQDRHPNA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 2.24, HBA 9, HBD 2, PSA 106.3, QED 0.47
Compound (SMILES): CONc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: CQWRQINOVNKCQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 285.27, ALogP 1.24, HBA 9, HBD 1, PSA 95.3, QED 0.57
Compound (SMILES): COCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: TVZYBCDIIKGBLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.32, ALogP 1.33, HBA 9, HBD 1, PSA 95.3, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCOc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WXPASSFLHJVUDM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.39, ALogP 2.76, HBA 9, HBD 1, PSA 95.3, QED 0.46
Compound (SMILES): CN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: BPVBTVZJKPLWTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.3, ALogP 1.34, HBA 8, HBD 0, PSA 77.28, QED 0.55
Compound (SMILES): CCCCN(C)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AXCOIUNNTSIFCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 2.51, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CCN(CC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UUWALMKJHYTCTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.12, HBA 8, HBD 0, PSA 77.28, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: KULSLKRKVJIVSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 4.46, HBA 8, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CN(c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C1CCCCC1
InChIKey: FAFPLOBEBFMXSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.04, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: QNYQLGNNYUTDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.91, HBA 8, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): Cn1cc2c(nc(N(Cc3ccccc3)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFCOJDOZDJSKRE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.48, HBA 8, HBD 0, PSA 77.28, QED 0.38
Compound (SMILES): CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ZEBYAUVRHKMQPR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.35, ALogP 1.09, HBA 9, HBD 1, PSA 97.51, QED 0.59
Compound (SMILES): Cn1cc2c(nc(N3CCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWXMPQITWQKZFD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.87, HBA 8, HBD 0, PSA 77.28, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NC34CC5CC(CC(C5)C3)C4)n3nc(-c4ccco4)nc23)n1
InChIKey: YXQCCLBYMCTKHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.65, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NC3C4CC5CC(C4)CC3C5)n3nc(-c4ccco4)nc23)n1
InChIKey: YIRYRKPJVKXGQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.51, HBA 8, HBD 1, PSA 86.07, QED 0.58
Compound (SMILES): Cn1cc2c(nc(NCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MMLCOPCVUQJKKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.37, ALogP 2.88, HBA 8, HBD 1, PSA 86.07, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: OWWOFJVMVLDYOC-GFCCVEGCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.39, ALogP 3.44, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FPMBUTWGTHHSLU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: MHQQFDVNGWLYMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 375.39, ALogP 2.89, HBA 9, HBD 1, PSA 95.3, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSFFINUACIWIKO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.81, ALogP 3.54, HBA 8, HBD 1, PSA 86.07, QED 0.51
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: COEIQPILCBFUEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 363.36, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FSPHFYJVKIBWCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.36, ALogP 3.9, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWVVPKMOFGWWBE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.42, ALogP 2.9, HBA 10, HBD 1, PSA 104.53, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NTSZYLQRYJXMAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 4.55, HBA 8, HBD 1, PSA 86.07, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NCCc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DOQMMBVTJMYBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.39, ALogP 2.93, HBA 8, HBD 1, PSA 86.07, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Cl)c(=O)[nH]1
InChIKey: YCVPIQVPVZOBCC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 469.01, ALogP 2.94, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: LMZYNSBAUOTKJP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 513.46, ALogP 3.05, HBA 6, HBD 1, PSA 95.6, QED 0.61
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(I)c(=O)[nH]1
InChIKey: PZCNHDOGDRUQGL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.46, ALogP 2.89, HBA 6, HBD 1, PSA 95.6, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(C)c(=O)[nH]1
InChIKey: LJKRWWRMJNLUAZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.56, ALogP 2.03, HBA 6, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A4 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.59, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CCC)c(=O)[nH]1
InChIKey: HUGWFIPJELVPLM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.62, ALogP 2.68, HBA 6, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(C)c(=O)[nH]1
InChIKey: JJCOQCZLTSYGNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 448.59, ALogP 2.59, HBA 6, HBD 1, PSA 95.6, QED 0.7
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(CC)c(=O)[nH]1
InChIKey: BZDRZIQUALKTIL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.62, ALogP 2.85, HBA 6, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C)c(CC)c(=O)[nH]1
InChIKey: VXPUIDKIWFICQA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 434.56, ALogP 2.03, HBA 6, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CCC)c(CC)c(=O)[nH]1
InChIKey: AEZZVSLBGSHTME-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 462.62, ALogP 2.68, HBA 6, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: GGLQVMOBNRDPBA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 499.43, ALogP 2.66, HBA 6, HBD 1, PSA 95.6, QED 0.66
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: CWVNZROHIPHKBQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.49, ALogP 3.44, HBA 6, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: YULLWYIOBSEHGJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.54, ALogP 4.22, HBA 6, HBD 1, PSA 95.6, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Cl)c(=O)[nH]1
InChIKey: HMDMDJRCMJBNEE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 454.98, ALogP 2.55, HBA 6, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GVJMOYXLONOQAI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.55, ALogP 1.65, HBA 6, HBD 1, PSA 95.6, QED 0.75
Compound (SMILES): Nc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1
InChIKey: WLGZDMZMTSYYCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex after 120 mins
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 347.46, ALogP 3.89, HBA 3, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1
InChIKey: TWWDJNAPASELAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex after 120 mins
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.46, ALogP 3.89, HBA 3, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1
InChIKey: CHYLBWWOFBNLRH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex after 120 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.55, ALogP 3.68, HBA 4, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1
InChIKey: ILDQLSNTKXJRTC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex after 120 mins
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.55, ALogP 3.68, HBA 4, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1cccc(F)c1
InChIKey: GVHHTNDTNQCVTM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1F
InChIKey: CHUAHDIGOWMONV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)C(Cc1ccc(F)cc1)C(=O)NCc1ccccc1
InChIKey: UBULRDFJXZRBJH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected insect cells using L-arginine-7-amido-4-methylcoumarine as substrate by spectrofluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)C(Cc1ccc(F)cc1)C(=O)NCc1ccc(F)cc1
InChIKey: RDXBTUMSUACFNS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 3956 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.32, ALogP 1.95, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NO)/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccc1
InChIKey: HBAHBNBSTKMKLS-GDNBJRDFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.32, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)/C(=C\c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1
InChIKey: AFTNYQQEGYCLRW-DHDCSXOGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 332.31, ALogP 2.17, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccncc1
InChIKey: RVPIPYSTJHZFRC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 299.33, ALogP 1.06, HBA 4, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccncc1
InChIKey: AARPXDCRBCEZAI-UVTDQMKNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.31, ALogP 1.29, HBA 4, HBD 3, PSA 91.32, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: JUAAGLFBLRABBL-BDHWBISBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO 2B7 cells expressing wild type APP695 assessed as reduction in Abeta40/Abeta42 levels incubated for 16 hrs by sandwich ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1010.22
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BYPTUSJUZLWKPS-NVUXHHRNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO 2B7 cells expressing wild type APP695 assessed as reduction in Abeta40/Abeta42 levels incubated for 16 hrs by sandwich ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1024.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: RMYLRTHTIYLUCB-NLPVQCNXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 707.87, ALogP 1.75, HBA 8, HBD 4, PSA 174.45, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O
InChIKey: BAGQHZIZGKYGNB-HSDQXRKWSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 836, ALogP 0.5, HBA 10, HBD 6, PSA 246.64, QED 0.09
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: MKMWZJMYZYDWCM-CLFZCTPNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 610.75, ALogP 1.76, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-HVGQEOIXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using peptide substrate by time-course measurement-based fluorescence analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-FXTBQCRKSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-WNKJXKKFSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VZRWUYQWJBSEAG-YGPBSGGXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 868.04, ALogP 0.27, HBA 10, HBD 8, PSA 277.87, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: GJTOCPGDDLTBBD-LHRJYYJOSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 957.18, ALogP 1.5, HBA 10, HBD 8, PSA 269.67, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC(C)C
InChIKey: UXROPHBUPUPWOI-BQZHBXIKSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 909.14, ALogP 0.71, HBA 10, HBD 8, PSA 269.67, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: VOLBHADFPHYYLF-NZOZXCOESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 965.16, ALogP 0.01, HBA 12, HBD 8, PSA 295.97, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NXDIWJUYMKBICN-QDBLDGTHSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 0.724 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1041.26
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N)C(C)C
InChIKey: KQBGZTOQVQFMJZ-JTIJPRSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO 2B7 cells expressing wild type APP695 assessed as reduction in Abeta40/Abeta42 levels incubated for 16 hrs by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 907.12, ALogP 0.81, HBA 11, HBD 6, PSA 263.87, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: OCAGLXMEXWSQMK-BDSVAIAXSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1007.24
Compound (SMILES): CO[C@@H](C(=O)NCCC(c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: WQHBNFLTBJLEJU-UIAROPBGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Mn(II) form of human methionine aminopeptidase1 expressed in Escherichia coli at 100 mM
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.56, ALogP 2.62, HBA 6, HBD 4, PSA 112.16, QED 0.4
Compound (SMILES): CO[C@@H](C(=O)NCC1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: JFNUXOSYQRHRBI-AXRDIIPRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Mn(II) form of human methionine aminopeptidase1 expressed in Escherichia coli at 100 mM
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.55, ALogP 0.45, HBA 6, HBD 4, PSA 119.33, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)ccc1/C=C/c1ccc(O)cc1
InChIKey: FGYNZFHVGOFCMD-KHVHPYDTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 344.41, ALogP 5.45, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cnc(/C=C/c3ccc(OC)cc3)cn2)cc1
InChIKey: ZGXQLVRLPJXTIK-LQIBPGRFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.41, ALogP 4.83, HBA 4, HBD 0, PSA 44.24, QED 0.64
Compound (SMILES): C(=C/c1cnc(/C=C/c2ccc(N3CCOCC3)cc2)cn1)\c1ccc(N2CCOCC2)cc1
InChIKey: YJCPDWCLCJKUBY-FACPPWRESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.57, ALogP 4.49, HBA 6, HBD 0, PSA 50.72, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3cnc(/C=C/c4ccc(N5CCN(C)CC5)cc4)cn3)cc2)CC1
InChIKey: AVZZWGWWTATDJE-LQIBPGRFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.66, ALogP 4.32, HBA 6, HBD 0, PSA 38.74, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)ncn2)cc1
InChIKey: GOXJDFAJJRAMNV-YDWXAUTNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.5, ALogP 4.95, HBA 4, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3cc(/C=C/c4ccc(N5CCN(C)CC5)cc4)ncn3)cc2)CC1
InChIKey: STKDVMHZHNRUJF-LQIBPGRFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazene red from tau aggregate
Measurement: IC50 = 7469 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.66, ALogP 4.32, HBA 6, HBD 0, PSA 38.74, QED 0.52
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCC(O)c2ccccc2)c2ccccc21
InChIKey: DVRXJLCPNDQHSJ-YMNQCSKTSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D after 1 hr
Measurement: IC50 = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 450.5, ALogP 1.35, HBA 6, HBD 5, PSA 155.71, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VSINMSFIYLDAGY-JORRBWEZSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.45, ALogP -1.98, HBA 13, HBD 4, PSA 208.85, QED 0.35
Compound (SMILES): COCCC(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WYXCLPJXWBEPCA-XWHPDVPISA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.44, ALogP -3.2, HBA 14, HBD 5, PSA 221.24, QED 0.25
Compound (SMILES): COCC(C)(C)C(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGUHKKWTCSBRJY-IXXUVIMTSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.5, ALogP -2.56, HBA 14, HBD 5, PSA 221.24, QED 0.24
Compound (SMILES): CC(C)(C)C(O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XLQHUZMFAIRQAT-MPOKGTSVSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.47, ALogP -2.19, HBA 13, HBD 5, PSA 212.01, QED 0.31
Compound (SMILES): O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIKey: WBQXXEXQCBWJEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.57, ALogP 4.14, HBA 8, HBD 1, PSA 85.81, QED 0.55
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1
InChIKey: COJQUQBFOGVUBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.59, ALogP 4.96, HBA 7, HBD 1, PSA 68.74, QED 0.54
Compound (SMILES): C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCOCC3)c2)COC1
InChIKey: YXYRNIOFBYFCTC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.59, ALogP 4.2, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: LVRXBZNKAGNVHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.44, ALogP 4.07, HBA 6, HBD 2, PSA 82.29, QED 0.46
Compound (SMILES): CCN(CC)CCC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIKey: ADOICFZLVOHSAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 501.63, ALogP 5.16, HBA 7, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: KYEFPHMQFQFRLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 using Poly (Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in formation of dextrorphan from dextromethorphan substrate after 30 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1
InChIKey: QPIYEMDFUZGJBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.43, ALogP 1.6, HBA 6, HBD 1, PSA 112.86, QED 0.61
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1
InChIKey: UFIZYOAAOVQQBA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 188181.2 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 375.43, ALogP 1.83, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: PAPJOSZEXJYPBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 94314 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.88, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Br)cc4)CC3)ccc2N1
InChIKey: SFQXNMTVWHBXHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 188181.2 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 436.33, ALogP 2.45, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1
InChIKey: HVQJGSYCTPJCRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 236906.1 nM (pChEMBL 3.619999885559082)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: BVJMWXIGDMKQEZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8405.7 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.43, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): O=Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: SSVMEIZADFTJPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.45, ALogP 1.5, HBA 5, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: DIVPIENZXFZJHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 415.47, ALogP 1.48, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)O)cc4)CC3)ccc2N1
InChIKey: NRZVUWFRIGMPJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.44, ALogP 1.39, HBA 5, HBD 2, PSA 107.02, QED 0.8
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(CO)cc4)CC3)ccc2N1
InChIKey: XHLPQABRSQUNNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.46, ALogP 1.18, HBA 5, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
InChIKey: VLLUKRPQSNNZJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 433.92, ALogP 2.55, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CO[C@@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
InChIKey: ZQVMWEUYRSPUDJ-WAPGDEMLSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 875.03, ALogP 4.93, HBA 14, HBD 4, PSA 218.19, QED 0.12
Compound (SMILES): CCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc32)c(CC)c1CCC(=O)O
InChIKey: QUYIGDGKOSEELL-QNGOZBTKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Competitive inhibition of DNA-PK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.59, ALogP 4.45, HBA 4, HBD 4, PSA 128.36, QED 0.33
Compound (SMILES): COc1cc(Br)c(C=O)cc1OC
InChIKey: UQQROBHFUDBOOK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK assessed as inhibition of p53 peptide phosphorylation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 245.07, ALogP 2.28, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=Cc1ccc(N2CCOCC2)cc1O
InChIKey: QOZQSTNLPIFIAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK isolated from human HeLa cell extract assessed as inhibition of p53 peptide fragment phosphorylation after 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 207.23, ALogP 1.04, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(-c3ccccc3)c(N3CCOCC3)cc(O)c12
InChIKey: CXILKGKCFULRQK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Mus musculus
UniProt: P97313
Assay: Inhibition of DNA-PK in C57BL6 mouse endothelial cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.45, ALogP 4.67, HBA 5, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1ccc2c(sc3ccccc32)c1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QTHMDWMLGQUUJO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.53, ALogP 5.97, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): C=C1C(=O)OC[C@@H]1C(=O)N1Cc2cc3ccccc3nc2C1
InChIKey: ZBNZDAFYCKBXCS-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Irreversible inhibition of ATM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.31, ALogP 1.81, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): C=C1C(=O)OCC1(C(=O)OCC)C(=O)OCC
InChIKey: DWTRUJZBUANZGW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Irreversible inhibition of ATM
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.23, ALogP 0.21, HBA 6, HBD 0, PSA 78.9, QED 0.3
Compound (SMILES): COc1ccc(CCNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DXMBXEZNSPKQQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.45, ALogP 2.94, HBA 10, HBD 1, PSA 104.53, QED 0.43
Compound (SMILES): CC(CCc1ccccc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: VAHWESGSDSLQQO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.45, ALogP 3.7, HBA 8, HBD 1, PSA 86.07, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NCCc3c[nH]c4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: QCJSUMWNJLEJCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.43, ALogP 3.41, HBA 8, HBD 2, PSA 101.86, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NCCO)n3nc(-c4ccco4)nc23)n1
InChIKey: BIZYDEANTSBRQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity
Measurement: Ki = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 299.29, ALogP 0.68, HBA 9, HBD 2, PSA 106.3, QED 0.57