lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: LJUOJSBZZTZROX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CN1CCN(c2cc(NC3CCCC3)nc(N)n2)CC1
InChIKey: XUICXFGTHQTVRJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 276.39, ALogP 1.17, HBA 6, HBD 2, PSA 70.31, QED 0.86
Compound (SMILES): Cc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: VJSRKELPFTVDAV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.53, ALogP 4.86, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: YERQPNCASYFOJZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.59, ALogP 3.95, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): C[S+]([O-])c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: WGIPWFWDEXLPAV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 406.59, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: MUZLANQKAWPCBM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.54, ALogP 4.75, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CSc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: PQSOMXBPDSHUJE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.59, ALogP 5.27, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(N)=O)cc3)CC2)CC1
InChIKey: WQRJQIVAIVUPIZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 387.52, ALogP 3.65, HBA 4, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccccn3)CC2)CC1
InChIKey: LRGWOPWKHXCPLW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccncn3)CC2)CC1
InChIKey: PPFBJVUEGARPHQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.48, ALogP 3.34, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ncccn3)CC2)CC1
InChIKey: QIKMKYWRYBRCJY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.48, ALogP 3.34, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3cnccn3)CC2)CC1
InChIKey: NXNZCIXBIDICRH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.48, ALogP 3.34, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccnc(C#N)n3)CC2)CC1
InChIKey: RWQKIGZIUGVLET-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.49, ALogP 3.21, HBA 6, HBD 0, PSA 82.35, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C#N)ncn3)CC2)CC1
InChIKey: ULTPMBFRFOMPCB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.49, ALogP 3.21, HBA 6, HBD 0, PSA 82.35, QED 0.79
Compound (SMILES): Cc1cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc(C#N)n1
InChIKey: KNCPOVOEJDRDFH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.51, ALogP 3.52, HBA 6, HBD 0, PSA 82.35, QED 0.77
Compound (SMILES): Cc1nc(C#N)cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIKey: UAHQMRMCBWBRIN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.51, ALogP 3.52, HBA 6, HBD 0, PSA 82.35, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: DHWMMRYZGBZJHY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.56, ALogP 3.62, HBA 5, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4cnccn4)CC3)CC2)cc1
InChIKey: AZYQJKQMRSQAAQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.55, ALogP 3.01, HBA 6, HBD 0, PSA 66.4, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncccn4)CC3)CC2)cc1
InChIKey: ORGZHQHMKHQREG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.55, ALogP 3.01, HBA 6, HBD 0, PSA 66.4, QED 0.79
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIKey: MNTULTNMBIANEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.58, ALogP 3.32, HBA 6, HBD 0, PSA 66.4, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1
InChIKey: CQGOOXRESMDIBQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.01, ALogP 4.27, HBA 5, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(F)cn4)CC3)CC2)cc1
InChIKey: RGACNFDMTKAALK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.55, ALogP 3.76, HBA 5, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): Cc1ccc(N2CCC(C3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)nc1
InChIKey: RWXDSWAVXKMDMF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.59, ALogP 3.93, HBA 5, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1
InChIKey: ZAXNJHATRXZXGK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.57, ALogP 3.49, HBA 6, HBD 0, PSA 77.3, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1
InChIKey: UUMPPUAHNVJXCJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.56, ALogP 4.64, HBA 5, HBD 0, PSA 53.51, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)cc1
InChIKey: PYPROMLQJSTKNW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.99, ALogP 3.67, HBA 6, HBD 0, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)nc(C#N)n1
InChIKey: CQVIOYGVYWJQDB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.91, ALogP 3.23, HBA 7, HBD 0, PSA 81.83, QED 0.79
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)nc1
InChIKey: XYIOHXCUULYVIG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)cn1
InChIKey: GOVGOKPXNWGDER-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1
InChIKey: PGXPWGAAHUNTQI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: RWBWCXVARSSZKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.94, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: HGXIXRDSWVTXLX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIKey: XFJBGINZIMNZBW-CRAIPNDOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.97, ALogP 3.25, HBA 7, HBD 0, PSA 85.28, QED 0.66
Compound (SMILES): Clc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(-n4ccnn4)cc3)CC2)nc1
InChIKey: XCMQGEUINVIVHT-DYESRHJHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.94, ALogP 4.03, HBA 7, HBD 0, PSA 68.96, QED 0.57
Compound (SMILES): Clc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(-n4ccnn4)cn3)CC2)nc1
InChIKey: SPYYSSJCCWKFGM-VQIMIIECSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.92, ALogP 3.43, HBA 8, HBD 0, PSA 81.85, QED 0.57
Compound (SMILES): Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3nc(C)cc(C#N)n3)CC2)nc1
InChIKey: LNSCXGSOFFKSIA-IEBWSBKVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.48, ALogP 3.08, HBA 7, HBD 0, PSA 87.82, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCCC2CC2CCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: UKIRDFAQOIZTRR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 515.07, ALogP 6.04, HBA 5, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.58, ALogP 3.69, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1
InChIKey: ZAZPPOBRQFIKRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.52, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1
InChIKey: VRJXNVWZJIUSSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: OXVZLPIGSCONSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.69, ALogP 5.41, HBA 5, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIKey: PFLVUDAFKXUKEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.62, ALogP 4.36, HBA 5, HBD 0, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(C#N)ccc3C2=O)CC1
InChIKey: UAORLSRHSCKPEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.54, ALogP 3.17, HBA 5, HBD 0, PSA 59.81, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: XKAIELUQYYUCFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.55, ALogP 3.28, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@@H](c5ccc(C(C)(C)C)cc5)CC4)cc3)oc12
InChIKey: KFIQMXGFKZZXAY-GUOBSTCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.72, ALogP 8.49, HBA 4, HBD 1, PSA 78.92, QED 0.27
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5ccc(C(C)(C)C)cc5)CC4)cc3)oc12
InChIKey: KFIQMXGFKZZXAY-ALOJWSFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.72, ALogP 8.49, HBA 4, HBD 1, PSA 78.92, QED 0.27
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@@H](c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: COPWJQCMDFSJPF-GRGXKFILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.61, ALogP 8.21, HBA 4, HBD 1, PSA 78.92, QED 0.26
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: COPWJQCMDFSJPF-AQYVVDRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.61, ALogP 8.21, HBA 4, HBD 1, PSA 78.92, QED 0.26
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@@H](c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: AEHATJSZWAWZQR-GRGXKFILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 545.61, ALogP 8.21, HBA 4, HBD 1, PSA 78.92, QED 0.26
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: AEHATJSZWAWZQR-AQYVVDRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.61, ALogP 8.21, HBA 4, HBD 1, PSA 78.92, QED 0.26
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)c1
InChIKey: JSRBMOUYSZZGTG-QUPDYRNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.64, ALogP 7.5, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): Cc1cccc([C@H]2CC[C@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)c1
InChIKey: JSRBMOUYSZZGTG-HCGLCNNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.64, ALogP 7.5, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: ZBHXNYOFQHFHLL-TYKWCNGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.6, ALogP 9.23, HBA 4, HBD 1, PSA 78.92, QED 0.22
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: ZBHXNYOFQHFHLL-XUTJKUGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.6, ALogP 9.23, HBA 4, HBD 1, PSA 78.92, QED 0.22
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CC[C@H](c5ccc(Cl)cc5)CC4)cc3)oc12
InChIKey: UJUIYSADEMWXEE-AQYVVDRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.05, ALogP 7.85, HBA 4, HBD 1, PSA 78.92, QED 0.29
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CN(c5ccc(Cl)cn5)C(=O)O4)cc3)oc12
InChIKey: DYHSBUMQEJVHQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.96, ALogP 5.29, HBA 7, HBD 1, PSA 121.35, QED 0.37
Compound (SMILES): C=C(C)c1ccc(N2CC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1
InChIKey: PCIIXMIUYFKJJX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.58, ALogP 5.67, HBA 7, HBD 1, PSA 121.35, QED 0.33
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CN(c5ccc(-c6ccccc6C#N)cn5)C(=O)O4)cc3)oc12
InChIKey: KGGYPAOXOBGMEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 582.62, ALogP 6.18, HBA 8, HBD 1, PSA 145.14, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccc(N3CC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)OC3=O)nc2)s1
InChIKey: IZBGYRCJSTWJCI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 577.67, ALogP 6.68, HBA 8, HBD 1, PSA 121.35, QED 0.23
Compound (SMILES): Cc1ccc(OC(C)C)c(-c2ccc(N3CC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)OC3=O)nc2)c1
InChIKey: VIVUSGQIOHHEHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 629.72, ALogP 7.4, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc(N2CC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1
InChIKey: SSTIZZITTNMWGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 633.68, ALogP 7.23, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIKey: VIKKXFYHSNSWKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.61, ALogP 7.21, HBA 8, HBD 1, PSA 130.58, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc(N2C[C@@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1
InChIKey: SSTIZZITTNMWGI-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 633.68, ALogP 7.23, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc(N2C[C@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)OC2=O)nc1
InChIKey: SSTIZZITTNMWGI-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 633.68, ALogP 7.23, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@H]4CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIKey: VIKKXFYHSNSWKV-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.61, ALogP 7.21, HBA 8, HBD 1, PSA 130.58, QED 0.19
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@H]4CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIKey: VIKKXFYHSNSWKV-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 641.61, ALogP 7.21, HBA 8, HBD 1, PSA 130.58, QED 0.19
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@]4(C)CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIKey: UGWNBYVDMSHMDF-UUWRZZSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 655.63, ALogP 7.6, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@]4(C)CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIKey: UGWNBYVDMSHMDF-UMSFTDKQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 655.63, ALogP 7.6, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): Cc1cc(C)c(-c2c(C)nn3c(NCCN)cc(C)nc23)c(C)c1
InChIKey: UVAHCYCPGXCPIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.31, HBA 5, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: CVABPTLRAQIZJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.4, ALogP 4.51, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): CCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: KXVKWNPVAHBIOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY Y1 receptor in human SK-N-MC cells assessed as inhibition of NPY-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.42, ALogP 4.9, HBA 7, HBD 2, PSA 72.71, QED 0.45
Compound (SMILES): CCCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: BDXJFKAUYFPXFH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY Y1 receptor in human SK-N-MC cells assessed as inhibition of NPY-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.45, ALogP 5.29, HBA 7, HBD 2, PSA 72.71, QED 0.4
Compound (SMILES): CCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: UXIALOMGVLZUED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293T cells assessed as inhibition of glutamate-induced calcium flux by calcium fluorescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 283.31, ALogP 3.3, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C#N)c2)nc1
InChIKey: JEDUIRYTLKUMNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293T cells assessed as inhibition of glutamate-induced calcium flux by calcium fluorescence assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CCCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: TUWKJYXUJISFEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293T cells assessed as inhibition of glutamate-induced calcium flux by calcium fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 297.33, ALogP 3.69, HBA 3, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1ccccc1
InChIKey: OAXZPTTYXBVVPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 expressed in HEK293T cells assessed as effect on glutamate-induced calcium flux by calcium fluorescence assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.95, ALogP 6.98, HBA 4, HBD 1, PSA 70.71, QED 0.3
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1cccc(F)c1
InChIKey: WRLPOVDSSWLTDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 expressed in HEK293T cells assessed as effect on glutamate-induced calcium flux by calcium fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.94, ALogP 7.12, HBA 4, HBD 1, PSA 70.71, QED 0.28
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1ccc(F)cc1
InChIKey: YDSUZUAREGGIJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 expressed in HEK293T cells assessed as effect on glutamate-induced calcium flux by calcium fluorescence assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 492.94, ALogP 7.12, HBA 4, HBD 1, PSA 70.71, QED 0.28
Compound (SMILES): N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1cccc2ccccc12
InChIKey: QXMHSRQAHOLIQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 expressed in HEK293T cells assessed as effect on glutamate-induced calcium flux by calcium fluorescence assay
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.01, ALogP 8.14, HBA 4, HBD 1, PSA 70.71, QED 0.25
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1cc(-c2cc(F)cc(F)c2)ccn1
InChIKey: YXFCIGALVQFZGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 expressed in HEK293T cells assessed as effect on glutamate-induced calcium flux by calcium fluorescence assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.91, ALogP 6.79, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: GMTCWDQOSDUWEX-MHWRWJLKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.29, ALogP 1.57, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): CN(C)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIKey: BHBALPVPJLHIKQ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.49, ALogP 2.49, HBA 2, HBD 0, PSA 14.24, QED 0.64
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)c1
InChIKey: SCGPHYAAZDZFFO-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 524.71, ALogP 5.48, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)c3)cc1)CC2.[Br-].[Br-]
InChIKey: KQHQDMFPRSEQEI-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 644.82, ALogP 5.52, HBA 6, HBD 0, PSA 51.16, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6ccccc6C5)cc4)cc3)cc1)C2
InChIKey: PWYKODUQZFCOHP-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 524.71, ALogP 5.48, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc5c(c4)OCO5)nc(-c4ccccc4C)c3C2)c1
InChIKey: DLXNCEJKEWNGNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-0499 from human ERG
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.58, ALogP 6, HBA 5, HBD 1, PSA 76.58, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cnccc4C#N)nc(-c4ccccc4C)c3C2)c1
InChIKey: PHLWFZAXCSGRRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-0499 from human ERG
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 474.57, ALogP 5.54, HBA 5, HBD 1, PSA 94.8, QED 0.42
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: WBFZANJQMLFGOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-0499 from human ERG
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.55, ALogP 5.06, HBA 5, HBD 1, PSA 83.9, QED 0.47
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cnc(C#N)nc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: PUUQCIRREZCBEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-0499 from human ERG
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.56, ALogP 4.93, HBA 6, HBD 1, PSA 107.69, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4c(C)noc4C)nc(-c4ccccc4C)c3C2)c1
InChIKey: JUFJOGWAHDLPEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-0499 from human ERG
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 5.88, HBA 5, HBD 1, PSA 84.15, QED 0.41
Compound (SMILES): C#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: YKIVECDGASVMLO-XMHGGMMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.4, ALogP 1.99, HBA 5, HBD 3, PSA 100.02, QED 0.19