lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(C)c21
InChIKey: WIQGPOWORKUTND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.58, ALogP 4.94, HBA 5, HBD 1, PSA 63.93, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KRJQQXQOPZJOSC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 442.54, ALogP 2.4, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: PLADVISFXRAPMA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.52, ALogP 5.51, HBA 5, HBD 1, PSA 67.84, QED 0.39
Compound (SMILES): CCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: VMCQYTNLTZJCIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC#CCOc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIKey: HIBWRSXXRMHOLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.47, ALogP 4.03, HBA 4, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: SEFCVQRMTNTWJO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.41, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(C(F)(F)F)cc21
InChIKey: CDOSJOMPTRDTHQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 504.55, ALogP 5.65, HBA 5, HBD 1, PSA 63.93, QED 0.36
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: XAUUSUAZNMIGRK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.51, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc21
InChIKey: QEABMFNRUQJING-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: KQSXGBBQVLGKRD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 513.03, ALogP 6.63, HBA 5, HBD 1, PSA 54.7, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(CCCCCC)C(=O)NO)cc1
InChIKey: TXIMSNHHNJBLTN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.47, ALogP 2.71, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIKey: JUKIJVGLFPZICB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21
InChIKey: FGOSLGBBJZIYHE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: MNQFMKHWJNOSIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.43, ALogP 3.17, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Nc1nc(N2CCN3CCCCC3C2)cc2nc(-c3ccco3)nn12
InChIKey: NNJCLZSWRSXCMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.4, ALogP 1.64, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(OCC(=O)O)c3)CC2)c2ccccc21
InChIKey: JZRHKTJJMJCAGM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: KTMMYBDZBIJPLY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.39, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccccc2)cc1
InChIKey: CDIBBFPULKXHGN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.43, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2ccccc21
InChIKey: FAWAGJVGOIPRSX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 594.34, ALogP 6.16, HBA 5, HBD 1, PSA 63.93, QED 0.29
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21
InChIKey: XUYOZHRTHKAKTL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.58, ALogP 4.94, HBA 5, HBD 1, PSA 63.93, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: QFAMXNMLWJDJPV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 472.56, ALogP 2.41, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Nc1cc(N2CCN3CCCCC3C2)nc2nc(-c3ccco3)nn12
InChIKey: LNDBFNCGBUWYHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.4, ALogP 1.64, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O
InChIKey: ZERWJGDOIKPLKM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.6, ALogP 5.84, HBA 5, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): Nc1cc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: GHFKWFDVWIFPQJ-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C(C)=O)cc3C(=O)O)CC2)c2ccccc21
InChIKey: UXOIIHIYVLNWQF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 478.59, ALogP 4.84, HBA 6, HBD 1, PSA 81, QED 0.31
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)c2ccccc21
InChIKey: SKBJEXJAGCSGRL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3982 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): Nc1nc(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: PPJDAMZDKYHOPV-IRXDYDNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.26, HBA 9, HBD 1, PSA 101.61, QED 0.54
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccccc2)cc1
InChIKey: XWQYRXPGPDOWAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.4, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: VEMPUXZNKSUVFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.44, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): COCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: LVAJRQDSXRFOTR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 1, PSA 63.93, QED 0.56
Compound (SMILES): COCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: DDRDBIHCGXAAID-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.52, ALogP 4.38, HBA 5, HBD 1, PSA 63.93, QED 0.53
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(F)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: WTIORDULYOQUBE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 424.52, ALogP 4.89, HBA 4, HBD 1, PSA 54.7, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: NOIOOWNKXMUESY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C2CCCCC2)cc1
InChIKey: ILUVAAMGYFXXGD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.45, ALogP 3.64, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CC3CC3)c3ccccc23)CC1
InChIKey: VBXUDFDAMGGOQA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 5.01, HBA 4, HBD 1, PSA 54.7, QED 0.56
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cc(C(=O)O)ccc3Br)CC2)c2ccccc21
InChIKey: RPSZKBDNKHVSEN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 485.42, ALogP 5.52, HBA 4, HBD 1, PSA 54.7, QED 0.43
Compound (SMILES): CC(Oc1ccccc1-c1ccccn1)C1=NCCN1
InChIKey: WRRWKIRSGSSXLV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: AFWQDDUMQAQVSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccncc1)C1=NCCN1
InChIKey: DPCJPADNVXIGHH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCCCC2)cc1
InChIKey: MKEVHBFZBURDHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.45, ALogP 2.32, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCOCC2)cc1
InChIKey: IWSABXACJQMTBL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 1.16, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CC3CC3)c3cc(F)ccc23)CC1
InChIKey: PKDGHGYNWFKPAF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 5.15, HBA 4, HBD 1, PSA 54.7, QED 0.53
Compound (SMILES): C=CCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: KTEZZEXASTZNJG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.78, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: JDFLTRXXHVSTHR-OCSRFSMESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.47, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ncnc5ccccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: BGXZPFVUHPXAOX-IRXDYDNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 498.55, ALogP 2.28, HBA 12, HBD 1, PSA 136.62, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UCYOUFWURNXRNU-SJORKVTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.52, ALogP 2.34, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3[C@@H](COc4ccccc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UIFPQIPWCRZDEB-DLBZAZTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.52, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VQNWSLIWEXGOQR-OALUTQOASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 361.48, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIKey: XSQGDFANXYXTME-ODYMAQSMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.5, ALogP 3.48, HBA 4, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: SJAYFBZBYNVSRV-MSOLQXFVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.55, ALogP 1.45, HBA 11, HBD 2, PSA 126.53, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3cc4nc(-c5ccco5)nn4c(N)n3)CCN2C1
InChIKey: KTTCVAOWXLLINN-OLZOCXBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3cc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: JXXCDQGHOXYUBX-OLZOCXBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): COc1ccc(OC[C@H]2CC[C@H]3CN(c4nc(N)n5nc(-c6ccco6)nc5n4)CCN3C2)cc1
InChIKey: DHWRYELCNPJLRF-IRXDYDNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.54, ALogP 2.35, HBA 11, HBD 1, PSA 120.07, QED 0.44
Compound (SMILES): COc1ccc(OC[C@@H]2CC[C@H]3CN(c4nc(N)n5nc(-c6ccco6)nc5n4)CCN3C2)cc1
InChIKey: DHWRYELCNPJLRF-SJORKVTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.54, ALogP 2.35, HBA 11, HBD 1, PSA 120.07, QED 0.44
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIKey: ZWUOWFXIMDPFSC-UNERYHBUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.48, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1
InChIKey: KJSXZRPNUTVPIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.53, ALogP 5.91, HBA 5, HBD 0, PSA 45.51, QED 0.35
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: DYWSRIKBZVIJHQ-NEPJUHHUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 0.22, HBA 10, HBD 2, PSA 127.63, QED 0.67
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: ZVDHOEUVHHSDMO-OLZOCXBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: RARVYCNOHVCVKJ-HOTGVXAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: FARQWWRBQXFTDH-RDJZCZTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2CC[C@@H](O)CCC2CCC2)cc1
InChIKey: BTPQFLLVGLESRX-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 373.49, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: ZWXKGRPSESCVJB-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 3.22, HBA 4, HBD 2, PSA 87.07, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1
InChIKey: QZDHBGDHOYXBBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.49, ALogP 4.53, HBA 6, HBD 0, PSA 84.98, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: VVGLPZDNIYZYJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.6, ALogP 4.36, HBA 7, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: FARQWWRBQXFTDH-WBVHZDCISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UZFQVIZUJKVOTM-RDJZCZTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ncnc5ccccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: BGXZPFVUHPXAOX-SJORKVTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.55, ALogP 2.28, HBA 12, HBD 1, PSA 136.62, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: DQBNEYSJJSAOQB-AHKZPQOWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 492.02, ALogP 6.06, HBA 3, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: MHUVOMTZDXDBOB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.83, ALogP 4.79, HBA 3, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1
InChIKey: DQHZKUGKKUSQEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.52, ALogP 6.05, HBA 5, HBD 0, PSA 45.51, QED 0.33
Compound (SMILES): Nc1cc(N2CCN3C[C@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NQHNXCOAFMEGDZ-OLZOCXBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: YWZNMVWFXLDPBH-HOCLYGCPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 482.5, ALogP 2.62, HBA 10, HBD 1, PSA 110.84, QED 0.46
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCC(=O)O
InChIKey: FMXWOQZGNLEQRU-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.46, ALogP 2.29, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIKey: LDTVAEAOOFGOEC-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.52, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PZYXMUMPLDRAAD-CABCVRRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)n3)c2)CCOCC1
InChIKey: ITXUVIRIRIWMQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.98, ALogP 6.56, HBA 5, HBD 0, PSA 45.51, QED 0.29
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZKFSWKJIUQZEKQ-NEPJUHHUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.42, ALogP 0.25, HBA 10, HBD 2, PSA 121.84, QED 0.67
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WVTQJNHKPUQFER-HKUYNNGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): O=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: MVSJYHSXLYISPF-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.44, ALogP 3.04, HBA 4, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1
InChIKey: CKAGNYHIHXYZET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.56, ALogP 6.22, HBA 5, HBD 0, PSA 45.51, QED 0.32
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4ccc5cccnc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: CWSLUZVZYCYUDL-VQTJNVASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.58, ALogP 3.64, HBA 10, HBD 1, PSA 110.84, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4ccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PJAYVTJZMSGLEZ-CABCVRRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.48, ALogP 1.16, HBA 11, HBD 1, PSA 119.43, QED 0.52
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PZYXMUMPLDRAAD-GJZGRUSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): NC[C@@H]1CC[C@H]2CN(c3cc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: JXXCDQGHOXYUBX-STQMWFEESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4ccc5[nH]ccc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PQULNQNPBSSWGR-RBUKOAKNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 3.57, HBA 9, HBD 2, PSA 113.74, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4cncn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WYUVXSPWYZTIEW-KBPBESRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.47, ALogP 0.55, HBA 12, HBD 1, PSA 132.32, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4cnnn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UBXUIXVKKIUXSY-STQMWFEESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.46, ALogP -0.05, HBA 13, HBD 1, PSA 145.21, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: QWTBQYLKKFHZCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.56, ALogP 5.92, HBA 6, HBD 0, PSA 54.74, QED 0.31
Compound (SMILES): NC[C@@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: DYWSRIKBZVIJHQ-RYUDHWBXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.43, ALogP 0.22, HBA 10, HBD 2, PSA 127.63, QED 0.67
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LBDWEHSOAXQGLV-HKUYNNGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of 5-TAMRA-labeled ARC-1530 from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNc4ncccn4)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DSQLBFMGYPCTIQ-CVEARBPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.52, ALogP 1.77, HBA 11, HBD 2, PSA 126.53, QED 0.47
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(OC(F)(F)F)cc4)n3)c2)CCOCC1
InChIKey: YZIJAVCWPFPPRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.53, ALogP 6.81, HBA 6, HBD 0, PSA 54.74, QED 0.23
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LBDWEHSOAXQGLV-MJGOQNOKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: XSSSZWNOKWNALH-HOTGVXAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WMQUITKHVXQQNT-QAPCUYQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.54, ALogP 2.33, HBA 10, HBD 2, PSA 113.64, QED 0.42
Compound (SMILES): Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: CDSXPZHISTVUSW-UXHICEINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 654.61, ALogP 3.36, HBA 14, HBD 1, PSA 140.49, QED 0.26
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MKK1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: GUQAIXOPXQIGPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.61, ALogP 4.56, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): Nc1nc(N2CCN3[C@@H](CO)CCC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: BVHMECAORVFDFD-QWHCGFSZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 1, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: XSSSZWNOKWNALH-CVEARBPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KZEPGKSOBQLTNB-MJGOQNOKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Cc1nn(C)c(Cl)c1CNC[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: VLARWIPUMWYZST-CVEARBPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 512.02, ALogP 1.75, HBA 12, HBD 2, PSA 131.46, QED 0.39
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1
InChIKey: ZLVGYQMTSKBKPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.59, ALogP 6.53, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)c(Cl)c4)n3)c2)CCOCC1
InChIKey: GSMXOCMZRAYWSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.42, ALogP 7.22, HBA 5, HBD 0, PSA 45.51, QED 0.25
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: VYFAKYCVMRPFBH-PXNSSMCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccco4)Cc4ccco4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NRGHFOSJRREENZ-UXHICEINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 529.61, ALogP 3.15, HBA 12, HBD 1, PSA 131.13, QED 0.32
Compound (SMILES): COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: VZFWOGVRKBWPKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.51, ALogP 4.67, HBA 6, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
InChIKey: JTASBVPEDOWYBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.49, ALogP 4.43, HBA 7, HBD 0, PSA 104.33, QED 0.31
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
InChIKey: CFXVMISMBBBSCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.62, ALogP 2.84, HBA 9, HBD 2, PSA 98.75, QED 0.59
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: VYFAKYCVMRPFBH-XLIONFOSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KHVFGJJNDRNHLI-HOTGVXAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccccn4)Cc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KBQGPLQKTKHTIL-QPPBQGQZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: HNYJIMBAFFAEPW-RPWUZVMVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1cc(N2CCN3C[C@@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NQHNXCOAFMEGDZ-STQMWFEESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1cc(N2CCN3[C@@H](CO)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: AJJBVAFBIRUTBT-QWHCGFSZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 1, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3[C@@H](CO)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NVJCHFPWEHYAGF-NWDGAFQWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.42, ALogP 0.4, HBA 10, HBD 2, PSA 121.84, QED 0.67
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4cccnc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NVKOPDWEMXIWRT-DLBZAZTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.52, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LQXFZCGWDUOTIA-HOTGVXAUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: HNYJIMBAFFAEPW-ZEQRLZLVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: YUWUNBIALAFOFR-MSOLQXFVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.55, ALogP 1.45, HBA 11, HBD 2, PSA 126.53, QED 0.44
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZKFSWKJIUQZEKQ-RYUDHWBXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.42, ALogP 0.25, HBA 10, HBD 2, PSA 121.84, QED 0.67