lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)O1
InChIKey: DNGUFLXHRKMBAK-ISFYBOELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 10082.41
Compound (SMILES): C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23COCO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)O1
InChIKey: CTTLHXIUSMUDQD-NHYRGKLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 10112.44
Compound (SMILES): C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)O1
InChIKey: GDMNEAHOFRGNQY-ISFYBOELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 10097.42
Compound (SMILES): C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H](OCOC2c2ccccc2)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)O1
InChIKey: HWTAOKFILUOMOE-XDZNFEBASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 10188.53
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)c(Cl)c1
InChIKey: RITZJRAUYHPYLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccnc1
InChIKey: SVLJLEACLLUCRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccncc1
InChIKey: HDJCZKUMAPSZET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=c1n(CCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHJBKBICPFYODT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.84, ALogP 3.17, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): O=S1(=O)N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: VRQBYXDBZXNLRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.91, ALogP 2.58, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): O=c1n(CCCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHSCKLKHJPKZNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.86, ALogP 3.56, HBA 4, HBD 0, PSA 30.17, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3)[nH]2)cc1
InChIKey: ANHWCAHXALYTNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.46, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCc3ccccc3)[nH]2)cc1
InChIKey: MJMKUTBRKAYLMA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.49, ALogP 5.35, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): COc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: GGCIRWSFNZPXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IYQZXDNMDLWUPP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 5479 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): CC1(Cn2[nH]c3ccc(OCc4ccccc4)cc3c2=O)NC(=O)NC1=O
InChIKey: MTMCABVIUPBASP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.38, ALogP 1.51, HBA 5, HBD 3, PSA 105.22, QED 0.6
Compound (SMILES): CC1(Cn2[nH]c3cc(OCc4ccccc4)ccc3c2=O)NC(=O)NC1=O
InChIKey: YLNUUCGXIVYTDQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.38, ALogP 1.51, HBA 5, HBD 3, PSA 105.22, QED 0.6
Compound (SMILES): COc1cc2[nH]n(CC3(c4ccccc4)NC(=O)NC3=O)c(=O)c2cc1OC
InChIKey: SHEYYOPIWRPHLH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.38, ALogP 1.08, HBA 6, HBD 3, PSA 114.45, QED 0.57
Compound (SMILES): COc1ccc2[nH]n(CC3(c4ccccc4)NC(=O)NC3=O)c(=O)c2c1
InChIKey: OXEVTLWXFDHNQD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.35, ALogP 1.07, HBA 5, HBD 3, PSA 105.22, QED 0.61
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: JXRAVILGJNFJFT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.33, ALogP 1.52, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CNC(CO)(COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1
InChIKey: DUXYVWLGBFHNLM-CUXXENAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.67, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)NCC(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HVFSQSLQHUCYDO-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 556.66, ALogP 2.37, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)CC1
InChIKey: MSXGPWPTXORIBR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2c([nH]c3ccccc23)CC1
InChIKey: CYMMDQPIVHDAPZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: QSICSVCKHDCRGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.35, ALogP 1.8, HBA 7, HBD 3, PSA 138.44, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: QYBCKBVSSSDGAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.38, ALogP 2.04, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: CJHXBFSJXDUJHP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity at mouse GPR109A receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): O=C(O)C1=C(NC(=O)C2(Cc3nc(-c4ccc(O)cn4)no3)CC2)CCCC1
InChIKey: UNHFVKSTAUXQPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.39, ALogP 2.19, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: XRTCZMPGERZCKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: WNJWFQHRCYRXOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): COc1ccccc1CCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: YKCXYNCLHSMBJV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.52, ALogP 4.53, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccsc1)N2
InChIKey: ZGVZXPRTLYOKED-SNRMKQJTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.49, ALogP 5.68, HBA 3, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(Cl)s1)N2
InChIKey: ATRWKMRSGLIGPZ-BKTGTZMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.94, ALogP 6.33, HBA 3, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ncc[nH]1)N2
InChIKey: QGNDFGGINNTJBD-XKQJLSEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 4.34, HBA 3, HBD 2, PSA 49.94, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1nccs1)N2
InChIKey: PLWPCJPGGKYBQI-XKQJLSEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.48, ALogP 5.08, HBA 4, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccnc1)N2
InChIKey: CNNUJDZNNSAQIY-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.45, ALogP 5.01, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CCCc1cc(-c2cccc(C(C)(C)C)c2)nc(C#N)n1
InChIKey: UFQYUTMOGQOOFL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1
InChIKey: ASFRYMKNZGDSTP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 291.4, ALogP 4.63, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1
InChIKey: UXVCQUAZYFJMPX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 301.37, ALogP 2.37, HBA 5, HBD 0, PSA 83.71, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C)c2)nc(C#N)n1
InChIKey: LWTLVKKUNGVFHE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.31, ALogP 3.28, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1
InChIKey: NLJPAHSZKMGUDW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 248.29, ALogP 2.84, HBA 4, HBD 0, PSA 73.36, QED 0.84
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C)c2)nc(C#N)n1
InChIKey: DQIASLCZULZUNM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 251.33, ALogP 3.58, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(C2CCCCCC2)nc(C#N)n1
InChIKey: UOAUUFFKQMFGTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.35, ALogP 3.74, HBA 3, HBD 0, PSA 49.57, QED 0.76
Compound (SMILES): N#Cc1nn(C2CCCCCC2)c(=O)n(CCCN2CCCCC2)c1=O
InChIKey: VHWPWYONONRYCQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.47, ALogP 2.05, HBA 7, HBD 0, PSA 83.92, QED 0.75
Compound (SMILES): N#Cc1nn(C2CCCCCC2)c(=O)n(CCCN2CCOCC2)c1=O
InChIKey: UNCARMCJLDOGTA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 0.89, HBA 8, HBD 0, PSA 93.15, QED 0.72
Compound (SMILES): CC(C)c1cccc(-n2nc(C#N)c(=O)n(CCCN3CCCCC3)c2=O)c1
InChIKey: ZYXLJLBAZLNCHS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.48, ALogP 2.27, HBA 7, HBD 0, PSA 83.92, QED 0.77
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: UBBWGPMMVOSPDJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.44, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2cccc(F)c2)S1(=O)=O
InChIKey: QIQQZHLHCWKLNI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.43, ALogP 2.63, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12
InChIKey: YOHRIASJHGRMLP-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 449.56, ALogP 4.46, HBA 6, HBD 3, PSA 92.66, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: UJYYVUFESIJSEY-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: JMBOYLIMLIXSDW-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 293.8, ALogP 2.72, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCNC2)CCN1c1cccc(Cl)c1
InChIKey: FRYFTASOYSPSFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCNCC2)CCN1c1cccc(Cl)c1
InChIKey: GBXGGFJVHZPNGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: AREYZFZATPKFNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.35, ALogP 3.09, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccnc1
InChIKey: GDBWCGSXGHDTJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 260.34, ALogP 1.47, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): c1ccc(N2CCN(CC3CCCCN3)C2)cc1
InChIKey: HVBAGGJDXDXSAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12
InChIKey: MPRAWMBLBDQDOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 267.67, ALogP 2.02, HBA 3, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12
InChIKey: VHQZZDZWVQELLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 237.69, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12
InChIKey: WTEGNIQOIXBABJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.34, ALogP 3.38, HBA 4, HBD 4, PSA 98.24, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12
InChIKey: VCIZMGNKKFEEHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.34, ALogP 3.67, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): N#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: RCCBJHSSJMJYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: LVVUIDVZHWGUNJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: SUILXSKDXYZNDK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3)[nH]2)cc1
InChIKey: CQHOCTZCLLUZPI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccccc3S2(=O)=O)(c2ccc(F)cc2)N1
InChIKey: NCEBBHOMOAWRPQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 375.38, ALogP 1.06, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): O=C1NC(=O)C(CN2CC3CCCCN3C2=O)(c2ccc(F)cc2)N1
InChIKey: UKGIAXIYHPXKEB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 2729 nM (pChEMBL 5.559999942779541)
Descriptors: MW 346.36, ALogP 1.15, HBA 3, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): O=C1NC(=O)C(CN2CC3CCCN3C2=O)(c2ccc(F)cc2)N1
InChIKey: RAEHZADZKOMXFG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.34, ALogP 0.76, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): CC1(CN2Cc3cccnc3C2=O)NC(=O)NC1=O
InChIKey: UJIPOPYBPYUDID-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 4818 nM (pChEMBL 5.320000171661377)
Descriptors: MW 260.25, ALogP -0.36, HBA 4, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): CC1(CN2Cc3ncccc3C2=O)NC(=O)NC1=O
InChIKey: VVGGPAWDOACFKX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.25, ALogP -0.36, HBA 4, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): COc1cc2c(cn1)CN(CC1(c3ccc(F)cc3)NC(=O)NC1=O)C2=O
InChIKey: IVWBDVJIUHIJFU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.34, ALogP 0.92, HBA 5, HBD 2, PSA 100.63, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)OCC(O)(CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: WWWYAFACATVPMH-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 557.64, ALogP 2.8, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: AIDCSWYNABJDHJ-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 557.64, ALogP 2.41, HBA 6, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: KWOISCWHVUWIQV-PIIWDFAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 543.66, ALogP 3.16, HBA 6, HBD 3, PSA 121.96, QED 0.32
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cccc4[nH]cc(c34)C21
InChIKey: VAGUGVHWYBXLRK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCN1CCc3[nH]c4ccccc4c3C21
InChIKey: RKVOQFDZLRUOCJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cccc4[nH]cc(c34)C21
InChIKey: BOVIKQWJNPOZRM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1
InChIKey: IIKPRPQRMUVZMA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]radioligand from human recombinant dopamine D5 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(O)C1=C(NC(=O)C2(Cc3nc(-c4ccc(O)cn4)no3)CCC2)CCCC1
InChIKey: OXJBHWIYUACCSQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.42, ALogP 2.58, HBA 7, HBD 3, PSA 138.44, QED 0.67
Compound (SMILES): O=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
InChIKey: CZFNZXDSUAWMJO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.35, ALogP 0.77, HBA 8, HBD 4, PSA 158.67, QED 0.57
Compound (SMILES): CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: KSENNMCETJAXHC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.38, ALogP 2.36, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: HCDVHIWBTBWYFA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.41, ALogP 2.53, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): O=C(O)C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc(O)cn3)no2)CCCC1
InChIKey: PSKPOJIUOVATKK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 430.31, ALogP 2.59, HBA 7, HBD 3, PSA 138.44, QED 0.59
Compound (SMILES): Cc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTSXERKGHGFELV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 389.5, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: ODHPQKBPZNUARX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NNVMIQMBTAAZFU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: PEVLAFDVQRAQGN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.56, ALogP 4.7, HBA 5, HBD 1, PSA 39.72, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1CCCCC1)N2
InChIKey: QGZKHGLNCVRRIJ-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.51, ALogP 5.83, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](CCCCO)N2
InChIKey: XXAXXEVBKAQDRU-IEZWGBDMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIKey: CJHMDTGGICGPNW-PDWMJMLSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.39, ALogP 4.67, HBA 3, HBD 2, PSA 47.28, QED 0.82
Compound (SMILES): O=C(NCCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIKey: FDLZKAHBFBTSIT-KSCDAYEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.5, ALogP 4.39, HBA 4, HBD 4, PSA 82.62, QED 0.48
Compound (SMILES): CCCc1cc(C2CCCCCCC2)nc(C#N)n1
InChIKey: AWOXPJKLDJGFMS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 257.38, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(C2CCCCC2)nc(C#N)n1
InChIKey: WGTHPYHNMKDPLN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 229.33, ALogP 3.35, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ADOJZMMSYUTJST-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.4, ALogP 4.35, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.49, ALogP 4.2, HBA 4, HBD 0, PSA 52.81, QED 0.76
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2cccc(C)c2)S1(=O)=O
InChIKey: KOMVBLAWAGFCNI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.47, ALogP 2.8, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIKey: ZFGMAUXPSXKTKJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: FPJZMICPDWNXEV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.43, ALogP 2.63, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(=O)=O
InChIKey: VXBYAINQGAYGQT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.47, ALogP 2.8, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(OC)cc2)S1(=O)=O
InChIKey: FZUUUZNHPYGRAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.47, ALogP 2.5, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2CN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: GJIHZDZOVHMYJS-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12
InChIKey: PBWBADGNVJJHFC-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43