lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2cc(NCCC(=O)O)c3ccccc3n2)cc1
InChIKey: QUNHIAJQQAQSGK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.49, ALogP 5.85, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: ZXXXTYVMXGMMNB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.55, ALogP 4.7, HBA 6, HBD 2, PSA 101.15, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ACGXBTDJTWEIEW-NLFFAJNJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.49, ALogP 3.44, HBA 5, HBD 3, PSA 109.42, QED 0.52
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCC(=O)O)c2C#N)cc1
InChIKey: BIQBTSGPKAVRDG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.46, ALogP 5.47, HBA 5, HBD 2, PSA 95.24, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: ACGXBTDJTWEIEW-CPJSRVTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.49, ALogP 3.44, HBA 5, HBD 3, PSA 109.42, QED 0.52
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CNC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-GBXCKJPGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: CVPSVBFSEFEFEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.55, ALogP 4.91, HBA 6, HBD 2, PSA 101.15, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-YKSBVNFPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c23)CCC1
InChIKey: MUPYJWFHURBOHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 426.46, ALogP 4.47, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CNC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c23)CCC1
InChIKey: IVLGPCILSBEGDK-BGBGKBECSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.59, ALogP 0.71, HBA 10, HBD 7, PSA 177.03, QED 0.18
Compound (SMILES): O=C(O)C(CS)C1CCNCC1
InChIKey: AYOUKDACKXEDFA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCC(=O)O)c2C#N)cc1
InChIKey: KLJOAWKZRANTLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.35
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1
InChIKey: MSWUIXJALUVQIS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.52, ALogP 6.25, HBA 5, HBD 2, PSA 95.24, QED 0.28
Compound (SMILES): N=C(N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NDKUATGVOUGBIH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): CC(=N)N1CCC(C(CS)C(=O)O)CC1
InChIKey: ODTIDKLOSIANQV-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.33, ALogP 1.33, HBA 3, HBD 3, PSA 64.39, QED 0.39
Compound (SMILES): NCC(=O)N1CCC(C(CS)C(=O)O)CC1
InChIKey: NPCZDASYWFJQJA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 246.33, ALogP -0.19, HBA 4, HBD 3, PSA 83.63, QED 0.6
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(C)CC(=O)O)c2C#N)cc1
InChIKey: VMVYQMLYTWPIEP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.49, ALogP 5.5, HBA 5, HBD 1, PSA 86.45, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)O)c2C#N)cc1
InChIKey: IGUNQZNGHPVGOO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.52, ALogP 5.89, HBA 5, HBD 1, PSA 86.45, QED 0.35
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC(=O)O)c3ccccc3)c2C#N)cc1
InChIKey: VOLNDMYSCVVZFU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.56, ALogP 7.2, HBA 5, HBD 1, PSA 86.45, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(Cl)c(C(CS)C(=O)O)c1
InChIKey: DDXTYELBFUMBFH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 273.75, ALogP 1.74, HBA 3, HBD 5, PSA 99.2, QED 0.33
Compound (SMILES): Nc1cccc(C(CS)C(=O)O)c1
InChIKey: WOYCAJIRNXWVLG-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 197.26, ALogP 1.37, HBA 3, HBD 3, PSA 63.32, QED 0.51
Compound (SMILES): N=C(N)c1ccc(C(CS)C(=O)O)cc1
InChIKey: RIFDSZLUNQNXHW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 224.28, ALogP 1.07, HBA 3, HBD 4, PSA 87.17, QED 0.35
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(CC)C(=O)O)c2C#N)cc1
InChIKey: CYYGJEUXNUKLNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.52, ALogP 6.25, HBA 5, HBD 2, PSA 95.24, QED 0.32
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(CC(F)(F)F)C(=O)O)c2C#N)cc1
InChIKey: STAUHDPRKSDZTQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.49, ALogP 6.8, HBA 5, HBD 2, PSA 95.24, QED 0.25
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(Cc3ccccc3)C(=O)O)c2C#N)cc1
InChIKey: IJOJGBPBGILVQZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.59, ALogP 7.09, HBA 5, HBD 2, PSA 95.24, QED 0.21
Compound (SMILES): O=C(O)C(CS)CC1CCNCC1
InChIKey: ZYVSJXROQJSTDA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated thrombin activatable fibrinolysis inhibitor
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(Cc3cccnc3)C(=O)O)c2C#N)cc1
InChIKey: MKWDRBALOPVPKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.58, ALogP 6.48, HBA 6, HBD 2, PSA 108.13, QED 0.22
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(C)C(C)C(=O)O)c2C#N)cc1
InChIKey: COHAJIOMCQCWQI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.52, ALogP 5.89, HBA 5, HBD 1, PSA 86.45, QED 0.36
Compound (SMILES): Cc1c(CN(CCCCc2ccccc2)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: FCRDGLPGMABUKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.78, ALogP 6.77, HBA 5, HBD 0, PSA 50.48, QED 0.17
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: AZTSGCZWMJWVIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 579.09, ALogP 5.77, HBA 5, HBD 0, PSA 50.48, QED 0.27
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CC3)c2C#N)cc1
InChIKey: QAXIKRUPOMVHJA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.5, ALogP 6.01, HBA 5, HBD 2, PSA 95.24, QED 0.35
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccccn2)n1C
InChIKey: LGAWSQIHIHBBPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 580.08, ALogP 5.16, HBA 6, HBD 0, PSA 63.37, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CCCC3)c2C#N)cc1
InChIKey: APVYAJFJTFKTEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.55, ALogP 6.79, HBA 5, HBD 2, PSA 95.24, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(C2CCCCC2)n1C
InChIKey: ZLKBASGPUKQPQI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.14, ALogP 6.28, HBA 5, HBD 0, PSA 50.48, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](Cc3ccccc3)C(=O)O)c2C#N)cc1
InChIKey: IJOJGBPBGILVQZ-GDLZYMKVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.59, ALogP 7.09, HBA 5, HBD 2, PSA 95.24, QED 0.21
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](Cc3ccccc3)C(=O)O)c2C#N)cc1
InChIKey: IJOJGBPBGILVQZ-LJAQVGFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.59, ALogP 7.09, HBA 5, HBD 2, PSA 95.24, QED 0.21
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccccc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: UXDIQNWZOHMMMV-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.5, ALogP 5.72, HBA 5, HBD 2, PSA 95.24, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(Cl)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: LIJDFVJSKFSHRR-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.94, ALogP 6.38, HBA 5, HBD 2, PSA 95.24, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(OC)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: WWGFSMUKANMFED-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 5.73, HBA 6, HBD 2, PSA 104.47, QED 0.34
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: GKXOETCIZGEUHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.08, ALogP 5.9, HBA 5, HBD 0, PSA 50.48, QED 0.25
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cc(C)ccc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: XZUXLKPYCZGTPW-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.53, ALogP 6.03, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: GKPCZGZPLOGYCG-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.94, ALogP 6.38, HBA 5, HBD 2, PSA 95.24, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3c(C)cccc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: OHBKFBUYFLGXKA-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.53, ALogP 6.03, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)c(F)c3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: PCLQBJLXAVFJEG-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 473.48, ALogP 6, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: SKTCNRCCXNSPSU-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.48, ALogP 6, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1F
InChIKey: HDQVJTSYZAJYSB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.51, ALogP 6.39, HBA 5, HBD 2, PSA 95.24, QED 0.27
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(F)c1
InChIKey: FLVLDGXVABQQQI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.51, ALogP 6.39, HBA 5, HBD 2, PSA 95.24, QED 0.27
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(C)c1
InChIKey: XEVFXBSLLHBULM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.54, ALogP 6.56, HBA 5, HBD 2, PSA 95.24, QED 0.26
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1C
InChIKey: ZBJDOHIXRMELIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483.54, ALogP 6.56, HBA 5, HBD 2, PSA 95.24, QED 0.26
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1F
InChIKey: CYPBPHFOJDBBMD-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.48, ALogP 6, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2cccc(F)c2)n1C
InChIKey: ZNFLKLSUIFKNRG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.08, ALogP 5.9, HBA 5, HBD 0, PSA 50.48, QED 0.25
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccccc2F)n1C
InChIKey: CGTBCWUDBIIJEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.08, ALogP 5.9, HBA 5, HBD 0, PSA 50.48, QED 0.25
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(Cl)cc2)n1C
InChIKey: SKOIKTGETGFVMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 613.54, ALogP 6.42, HBA 5, HBD 0, PSA 50.48, QED 0.23
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(O)cc2)n1C
InChIKey: KQZVHXDSIRAXSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 595.09, ALogP 5.47, HBA 6, HBD 1, PSA 70.71, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)c(F)c1
InChIKey: VFCIRWBTDSPGFT-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.48, ALogP 6, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)c(C)c1
InChIKey: XATXRHADIZNQEX-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.52, ALogP 6.17, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1C
InChIKey: XYQPKINWQKRNDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.09, ALogP 5.67, HBA 7, HBD 0, PSA 93.62, QED 0.18
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1C
InChIKey: BDSNLFMNXLDPFX-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.52, ALogP 6.17, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(C#N)cc2)n1C
InChIKey: MPHCOQSUJSBYCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 604.1, ALogP 5.64, HBA 6, HBD 0, PSA 74.27, QED 0.26
Compound (SMILES): COc1ccc(-n2c(=O)c(CN(CCc3ccc(Cl)cc3)C3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)n2C)cc1
InChIKey: JZUNRVSSTGSVKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 609.12, ALogP 5.77, HBA 6, HBD 0, PSA 59.71, QED 0.24
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(N)cc2)n1C
InChIKey: AQIPJIQPPWTJAY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 594.11, ALogP 5.35, HBA 6, HBD 1, PSA 76.5, QED 0.28
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(C(=O)O)cc2)n1C
InChIKey: ZXHFDDRSACRPPE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.1, ALogP 5.46, HBA 6, HBD 1, PSA 87.78, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)c(CN(CCc3ccc(Cl)cc3)C3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)n2C)cc1
InChIKey: ZDLRYSGGDYFSSN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 636.14, ALogP 5.72, HBA 6, HBD 1, PSA 79.58, QED 0.26
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(N(C)C)cc2)n1C
InChIKey: FIFOMEQBDSUNLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 622.16, ALogP 5.83, HBA 6, HBD 0, PSA 53.72, QED 0.24
Compound (SMILES): Clc1cccc(-c2nncn2Cc2ccccc2)c1Cl
InChIKey: YNSIYUWRKDGFHD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2cnccc2Cl)n1C
InChIKey: SMRYRNGFJDIXJL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 614.52, ALogP 5.81, HBA 6, HBD 0, PSA 63.37, QED 0.25
Compound (SMILES): COc1ccncc1-n1c(=O)c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(C)n1C
InChIKey: RWGXMUHOOIXWAL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 610.11, ALogP 5.17, HBA 7, HBD 0, PSA 72.6, QED 0.26
Compound (SMILES): Clc1cccc(-c2ncnn2Cc2ccccc2)c1Cl
InChIKey: QBOIAECLOSIGFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1cccc(-c2cnnn2Cc2ccccc2)c1Cl
InChIKey: IIJRJMVBKYENMT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1c(CN(CCc2ccc(F)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: LSNSTLHAEKDOFR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 580.63, ALogP 5.39, HBA 5, HBD 0, PSA 50.48, QED 0.26
Compound (SMILES): Clc1cccc(-n2nncc2Cc2ccccc2)c1Cl
InChIKey: VNJCXEXCWAUCGA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.18, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Clc1cccc(-n2ncnc2Cc2ccccc2)c1Cl
InChIKey: CCZUQXSFOINFTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.18, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: GAYJNLSIUGXPOB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 607.63, ALogP 5.16, HBA 7, HBD 0, PSA 93.62, QED 0.19
Compound (SMILES): Clc1cccc(-c2cncn2Cc2ccccc2)c1Cl
InChIKey: VMVPXTRVUGLYJW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.19, ALogP 4.91, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Clc1cccc(-c2ccnn2Cc2ccccc2)c1Cl
InChIKey: JLXNQPOHHXWBCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 303.19, ALogP 4.91, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: SVYVANGGEXSFSF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.21, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1c(CN(CCc2cccnc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: PHKHASXZEUHMMH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.62, ALogP 4.65, HBA 6, HBD 0, PSA 63.37, QED 0.31
Compound (SMILES): COc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: WXZGZVKTKDRMPL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.21, ALogP 4.31, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: DXLMOAQRGYWAPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 372.18, ALogP 5.32, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): Cc1c(CN(CCc2ccccn2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: QBWZPEOEGKGJMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.62, ALogP 4.65, HBA 6, HBD 0, PSA 63.37, QED 0.31
Compound (SMILES): FC(F)c1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: XCFGLAOPQDNJPH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 354.19, ALogP 5.24, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1
InChIKey: DPJRLWYYOBWEIH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.7, ALogP 4.89, HBA 8, HBD 0, PSA 106.51, QED 0.2
Compound (SMILES): CSc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: YCZOFTMERJSWMI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.27, ALogP 5.02, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: LIJGGUJVCSVBQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.64, ALogP 4.28, HBA 8, HBD 0, PSA 106.51, QED 0.22
Compound (SMILES): CSc1ccccc1Cn1cnnc1-c1cccc(C(F)(F)F)c1Cl
InChIKey: XUEAROJZGYXFSS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.83, ALogP 5.39, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): Cc1c(CN(CCc2ccc(S(N)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: JXJFJFTVOXIPTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.72, ALogP 3.9, HBA 7, HBD 1, PSA 110.64, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1Cn1cnnc1-c1cccc(C(F)(F)F)c1Cl
InChIKey: QRFDOFPUGVLFGD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.82, ALogP 4.07, HBA 5, HBD 0, PSA 64.85, QED 0.64
Compound (SMILES): Cc1c(CN(CCc2ccc(N)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: YKZYBXQFYKHVPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.65, ALogP 4.83, HBA 6, HBD 1, PSA 76.5, QED 0.3
Compound (SMILES): Clc1cccc(-c2nncn2Cc2cccc3ccccc23)c1Cl
InChIKey: IQWPGHVLMKJIRT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.24, ALogP 5.45, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): N#CCNC(=O)C1CC(F)(F)CCC1c1cnccc1-c1ccc(SCF)cc1
InChIKey: GJOBCXRHMCXBRY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.47, ALogP 4.93, HBA 4, HBD 1, PSA 65.78, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: YFKXPSSBZKHPEO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.2, ALogP 4.75, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CSc1ccc(-c2cnccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: AJRNJDJUBJKIPH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.48, ALogP 4.63, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): CSc1ccc(-c2ncccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: DGVFVGNXSMNOJP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.48, ALogP 4.63, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[n+]3[O-])CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIKey: PYOGILABXFGYCT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from CCR3 receptor in human eosinophils
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 578.09, ALogP 4.26, HBA 6, HBD 0, PSA 77.42, QED 0.23
Compound (SMILES): Fc1ccc(C(F)(F)F)c(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIKey: YZTDGLRNKMJTDW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.17, ALogP 5.46, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): CSc1ccc(-c2c[n+]([O-])ccc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: VCBDFTWLPGEPSD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.48, ALogP 3.87, HBA 4, HBD 1, PSA 79.83, QED 0.35
Compound (SMILES): CSc1ccc(-c2c(C3CCC(F)(F)CC3C(=O)NCC#N)cc[nH]c2=O)cc1
InChIKey: PRMPFYDBURPTBI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.48, ALogP 3.92, HBA 4, HBD 2, PSA 85.75, QED 0.57
Compound (SMILES): Fc1ccc(C(F)(F)F)cc1Cn1cnnc1-c1cccc(Cl)c1Cl
InChIKey: XZPVUDTWHCTMRS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.17, ALogP 5.46, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): CSc1ccc(-c2c[nH]c(=O)cc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: PQLBQAQERCGRPF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.48, ALogP 3.92, HBA 4, HBD 2, PSA 85.75, QED 0.57
Compound (SMILES): CSc1ccc(-c2c(C3CCC(F)(F)CC3C(=O)NCC#N)nnn2Cc2ccccc2)cc1
InChIKey: VSXIBNPUZDZFBP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.57, ALogP 4.87, HBA 6, HBD 1, PSA 83.6, QED 0.38
Compound (SMILES): COc1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIKey: JHJMURQPZHRFJM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.21, ALogP 4.31, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc(C)sc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: MBVPXUZJUNQONX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 421.54, ALogP 5, HBA 5, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): CSc1ccc(-c2cn(C)nc2C2CCC(F)(F)CC2C(=O)NCC#N)cc1
InChIKey: HKMXKYIDIHEDMF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humaized rabbit cathepsin K
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.49, ALogP 3.97, HBA 5, HBD 1, PSA 70.71, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIKey: CVZFLMXFDBHDBT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.18, ALogP 5.32, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(Cn2cnnc2-c2cccc(Cl)c2Cl)cc1
InChIKey: KMUJTYLLFBYZHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.18, ALogP 5.32, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): COc1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1OC
InChIKey: KHPUGKNAHWJLJN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.23, ALogP 4.32, HBA 5, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): Clc1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1Cl
InChIKey: OTOGPYFULGVCRR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.07, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Clc1ccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c(Cl)c1
InChIKey: ZMLZUOZGWUIJMT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.07, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)N(C)C3=O)cc2)c2ccccc2n1
InChIKey: XTOUSIOCVVYRQR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3C(=O)NC(=O)N3C)cc2)c2ccccc2n1
InChIKey: LGAMIUMXRWOVGN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6