lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: USKSMRVWDCYDTJ-WWNGRIQCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 500.6, ALogP 4.14, HBA 5, HBD 4, PSA 115.73, QED 0.18
Compound (SMILES): CCCC/C(=C\c1ccc(O)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: ZVFVCZGDAPWMJD-NIJSQZSCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.68, ALogP 4.64, HBA 6, HBD 3, PSA 113.96, QED 0.19
Compound (SMILES): CCCC/C(=C\c1ccc(OC)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: ZVZSRXVKWZRLLU-JGDSNHNJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 572.7, ALogP 4.94, HBA 6, HBD 2, PSA 102.96, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccccc3)CC2)CC1
InChIKey: FJRWMVVJEPYPMD-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.5, ALogP 4.55, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: MTCKKSBPIWYEMR-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 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.53, ALogP 4.86, HBA 3, HBD 0, PSA 32.78, QED 0.76
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), 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 = 338 nM (pChEMBL 6.46999979019165)
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), 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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.59, ALogP 3.95, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3cccc(S(C)(=O)=O)c3)CC2)CC1
InChIKey: DOONTXWGPCQFJL-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 = 1900 nM (pChEMBL 5.71999979019165)
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), 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 = 11 nM (pChEMBL 7.960000038146973)
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), 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 = 25 nM (pChEMBL 7.599999904632568)
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), 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 = 600 nM (pChEMBL 6.21999979019165)
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), 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 = 76 nM (pChEMBL 7.119999885559082)
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), 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 = 831 nM (pChEMBL 6.079999923706055)
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), 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 = 116 nM (pChEMBL 6.940000057220459)
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), 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 = 526 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), 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 = 103 nM (pChEMBL 6.989999771118164)
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), 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 = 6 nM (pChEMBL 8.220000267028809)
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), 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 = 6 nM (pChEMBL 8.220000267028809)
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), 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 = 1 nM (pChEMBL 9)
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), 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 = 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), 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 = 39 nM (pChEMBL 7.409999847412109)
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), 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 = 201 nM (pChEMBL 6.699999809265137)
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), 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 = 98 nM (pChEMBL 7.010000228881836)
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), 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 = 57 nM (pChEMBL 7.239999771118164)
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), 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 = 48 nM (pChEMBL 7.320000171661377)
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), 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 = 19 nM (pChEMBL 7.71999979019165)
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), 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 = 18 nM (pChEMBL 7.75)
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), 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 = 62 nM (pChEMBL 7.210000038146973)
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), 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 = 13 nM (pChEMBL 7.889999866485596)
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), 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 = 5 nM (pChEMBL 8.300000190734863)
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), 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 = 2 nM (pChEMBL 8.699999809265137)
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), 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 = 8 nM (pChEMBL 8.100000381469727)
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), 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 = 30 nM (pChEMBL 7.519999980926514)
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), 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 = 19 nM (pChEMBL 7.71999979019165)
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 = 38 nM (pChEMBL 7.420000076293945)
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 = 0.3 nM (pChEMBL 9.520000457763672)
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 = 18 nM (pChEMBL 7.75)
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), 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 = 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), 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 = 4 nM (pChEMBL 8.399999618530273)
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), 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 = 2 nM (pChEMBL 8.699999809265137)
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), 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 = 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), 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 = 0.2 nM (pChEMBL 9.699999809265137)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2342 nM (pChEMBL 5.630000114440918)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 582.62, ALogP 6.18, HBA 8, HBD 1, PSA 145.14, QED 0.24
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CN(c5ccc(-c6ccccc6C(N)=O)cn5)C(=O)O4)cc3)oc12
InChIKey: ALAXWHQOGZOUFA-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 600.64, ALogP 5.41, HBA 8, HBD 2, PSA 164.44, 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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 655.63, ALogP 7.6, HBA 8, HBD 1, PSA 130.58, QED 0.18
Compound (SMILES): CCCCCCCCCC(=O)NC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: QQNUSDSQHYRTKZ-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Competitive inhibition of red kidney bean PAP using para-nitrophenol as substrate at pH 4.9 preincubated for 10 mins by UV-visible spectrophotometry
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.45, ALogP 5.27, HBA 2, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)NC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: FEZHDKRTKSEDQK-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Competitive inhibition of red kidney bean PAP using para-nitrophenol as substrate at pH 4.9 preincubated for 10 mins by UV-visible spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.5, ALogP 6.05, HBA 2, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: LFNQUIQNRKQHRN-UHFFFAOYSA-N
Target: Fe(3+)-Zn(2+) purple acid phosphatase (SINGLE PROTEIN), Phaseolus vulgaris
UniProt: P80366
Assay: Competitive inhibition of red kidney bean PAP using para-nitrophenol as substrate at pH 4.9 preincubated for 10 mins by UV-visible spectrophotometry
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.56, ALogP 6.83, HBA 2, HBD 3, PSA 86.63, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2
InChIKey: GIODXTFZELVTOA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 421.5, ALogP 5.1, HBA 4, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: PHUYENHUFVQQEU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.95, ALogP 5.76, HBA 4, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccc(Cl)cc1)CC2
InChIKey: YWLJZLNSKJFNPI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.95, ALogP 5.76, HBA 4, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: GSCCQFXJTWKXIT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.53, ALogP 5.11, HBA 5, HBD 1, PSA 80.24, QED 0.47
Compound (SMILES): CCOc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: IRAXLBFJJHMMEO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.56, ALogP 5.5, HBA 5, HBD 1, PSA 80.24, QED 0.42
Compound (SMILES): CSc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: WOSIYTYNKICHOR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.6, ALogP 5.83, HBA 5, HBD 1, PSA 71.01, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: GOKMEAAWGZYTFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.53, ALogP 5.41, HBA 4, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: KWNIEYLXTCETIG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449.56, ALogP 5.67, HBA 4, HBD 1, PSA 71.01, QED 0.44
Compound (SMILES): CCCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: XJWQZSBKUGGHGO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.59, ALogP 6.06, HBA 4, HBD 1, PSA 71.01, QED 0.39
Compound (SMILES): C=Cc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: WGEVQWOFROFDCU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.54, ALogP 5.75, HBA 4, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C3CC3)c1)CC2
InChIKey: BMESARUQEQBODD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.57, ALogP 5.98, HBA 4, HBD 1, PSA 71.01, QED 0.41
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: UODRBXKKSNKBSU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.54, ALogP 5.31, HBA 5, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)O)c1)CC2
InChIKey: YNUKQERCCTWZNY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.56, ALogP 5.16, HBA 5, HBD 2, PSA 91.24, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)F)c1)CC2
InChIKey: AUPKDRYWNRRJDQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.55, ALogP 6.13, HBA 4, HBD 1, PSA 71.01, QED 0.39
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1cccc(C(C)(F)F)c1)CC2
InChIKey: QCMKJUXGMZJXGD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.54, ALogP 6.22, HBA 4, HBD 1, PSA 71.01, QED 0.37
Compound (SMILES): CCc1cc(Cl)cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)c1
InChIKey: LRBOERLHXGWTDM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484, ALogP 6.32, HBA 4, HBD 1, PSA 71.01, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4Cl)c3C2)c1
InChIKey: QIUFVMVRLHDNNI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.98, ALogP 6.01, HBA 4, HBD 1, PSA 71.01, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4F)c3C2)c1
InChIKey: CSFISZYPQCOGEX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.52, ALogP 5.5, HBA 4, HBD 1, PSA 71.01, QED 0.44