lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: FTVBSUKOMCKIJE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.46, ALogP 3.69, HBA 7, HBD 0, PSA 63.39, QED 0.52
Compound (SMILES): CCN(Cc1cc(=O)n2c(N3CCOCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AKNJXYTVPQMGQF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1
InChIKey: CCBWSWGULULTNH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 342.4, ALogP 3.1, HBA 6, HBD 0, PSA 61.4, QED 0.73
Compound (SMILES): CCCCN(C)Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1C
InChIKey: RWNAEBWZUCNLRW-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.66, ALogP 3.66, HBA 8, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C)c(CN(C)CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MPVPBMGWPRNOFV-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.66, ALogP 3.52, HBA 8, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C)c(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MACGAUUTJVFDLK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 3.18, HBA 8, HBD 4, PSA 129.74, QED 0.28
Compound (SMILES): CCc1cc(-c2noc(-c3cc(CN(C)CC(C)C)ccc3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: BIOWKMPEEDAFKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 3.52, HBA 8, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JGEUKJGCYAIMFP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.58, ALogP 2.49, HBA 8, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)CC)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JPBIFIXFHGQMAJ-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 496.61, ALogP 2.88, HBA 8, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCCCN(C)Cc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C
InChIKey: QTXROWXZNLZFDM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.66, ALogP 3.66, HBA 8, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)CC(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WFLRWGBFCBPIBC-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.66, ALogP 3.52, HBA 8, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(CC)CC)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: TUJQHFUOUKEZIG-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 510.64, ALogP 3.27, HBA 8, HBD 3, PSA 120.95, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: HGTFZRJUXYDGSH-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 508.62, ALogP 3.03, HBA 8, HBD 3, PSA 120.95, QED 0.36
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CNCC(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: ZAKRHSQJOQHRET-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 3.18, HBA 8, HBD 4, PSA 129.74, QED 0.28
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)C)cc3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GZGBRNNWHNSYOQ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 2.18, HBA 8, HBD 3, PSA 120.95, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CNC)cc3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: IZYVYBCEJJOFCU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 1.84, HBA 8, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: BKKKBULTAYOYBU-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.61, ALogP 2.8, HBA 8, HBD 3, PSA 120.95, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)C)cc3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: LUZKKFRDQURGIX-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 2.49, HBA 8, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(C)C
InChIKey: SPDPNVFRHLDVDI-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.61, ALogP 2.75, HBA 8, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(C)CC
InChIKey: LGIXQTBLMJJEIM-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.64, ALogP 3.14, HBA 8, HBD 3, PSA 120.95, QED 0.32
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(CC)CC
InChIKey: HHQUGBXEPAXXNM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.66, ALogP 3.53, HBA 8, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN1CCCC1
InChIKey: YJNIVCYKVMVIOT-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 522.65, ALogP 3.28, HBA 8, HBD 3, PSA 120.95, QED 0.33
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GGAZMDZGCAJXLE-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.61, ALogP 2.55, HBA 9, HBD 3, PSA 120.95, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: SQCHEXZMUPJZER-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.64, ALogP 2.94, HBA 9, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C
InChIKey: QCHMRKCTBQPCTD-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.66, ALogP 3.33, HBA 9, HBD 3, PSA 120.95, QED 0.32
Compound (SMILES): CCCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C
InChIKey: AYGKUFKYYOKPQX-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.69, ALogP 3.72, HBA 9, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GHEKPOPATTZHPU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 530.69, ALogP 3.58, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CCO)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CAKSVMZMPSHZHG-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.64, ALogP 1.92, HBA 10, HBD 4, PSA 141.18, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CCN(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AOFRCBZSANQULA-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.71, ALogP 2.49, HBA 10, HBD 3, PSA 124.19, QED 0.28
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CNC)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: LITFCSMSHJTCDV-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 2.21, HBA 9, HBD 4, PSA 129.74, QED 0.33
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CNCC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: SPUDJSAJYSSDNC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.66, ALogP 3.24, HBA 9, HBD 4, PSA 129.74, QED 0.27
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CNC)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PUUKVQMTYAMGMN-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.56, ALogP 1.9, HBA 9, HBD 4, PSA 129.74, QED 0.34
Compound (SMILES): CCNCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)s1
InChIKey: WKZCEPPXTYGRLB-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 2.29, HBA 9, HBD 4, PSA 129.74, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CNC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: BTJJUNZYPIHVBH-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 2.68, HBA 9, HBD 4, PSA 129.74, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CEAXWXSJAQXJSX-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 2.25, HBA 9, HBD 3, PSA 120.95, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CN(C)CC)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WLKJQMJSHFPGRC-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 488.61, ALogP 2.64, HBA 9, HBD 3, PSA 120.95, QED 0.36
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)sc1CN(C)C
InChIKey: HBMJTHXZFIHVOX-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.64, ALogP 2.81, HBA 9, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1CC
InChIKey: YXJLBZSOQPOXSH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.69, ALogP 3.59, HBA 9, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CN(C)C)c(C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: QXVLOMBLUKAKCO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 502.64, ALogP 2.86, HBA 9, HBD 3, PSA 120.95, QED 0.37
Compound (SMILES): CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c(C)c1C
InChIKey: LBQZXQMJOHXVBN-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.69, ALogP 3.64, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CN(C)CC(C)C)c(C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: QQCRLMZNIPHVFY-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.72, ALogP 3.89, HBA 9, HBD 3, PSA 120.95, QED 0.3
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(C=O)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RNOFIACGURSZOY-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 2.31, HBA 9, HBD 3, PSA 134.78, QED 0.39
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1
InChIKey: DYQKJQPOOQEANS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 384.4, ALogP 3.32, HBA 8, HBD 0, PSA 87.32, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human MKN45 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIKey: ACOJXRCLGVKBMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human EBC-1 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 378.35, ALogP 2.61, HBA 8, HBD 0, PSA 86.68, QED 0.48
Compound (SMILES): FC(F)(c1ccc2ncccc2c1)c1nnc2ncc(-c3ccco3)nn12
InChIKey: RWFTYIKGUHZDPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human EBC-1 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 364.32, ALogP 3.47, HBA 7, HBD 0, PSA 82, QED 0.49
Compound (SMILES): CCCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIKey: TUHCLUVEAHXQCN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met in human EBC-1 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 406.4, ALogP 3.48, HBA 8, HBD 0, PSA 86.68, QED 0.44
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: MQLCJXCOIKRMFV-BHBYDHKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.73, ALogP 4.68, HBA 7, HBD 5, PSA 152.66, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: MQLCJXCOIKRMFV-POURPWNDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 590.73, ALogP 4.68, HBA 7, HBD 5, PSA 152.66, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: OMEYXMRIYJZPAD-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 632.77, ALogP 4.85, HBA 7, HBD 5, PSA 155.74, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: KBUYGZMSNOITTD-SZAHLOSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 638.73, ALogP 5.44, HBA 7, HBD 4, PSA 142.61, QED 0.12
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LDYITYSXTZVFHS-OIDHKYIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 652.76, ALogP 5.83, HBA 7, HBD 4, PSA 142.61, QED 0.13
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: PYJJUYCZUODGJC-XTEPFMGCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.7, ALogP 4.2, HBA 7, HBD 4, PSA 136.87, QED 0.19
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: PYJJUYCZUODGJC-IXCJQBJRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 551.7, ALogP 4.2, HBA 7, HBD 4, PSA 136.87, QED 0.19
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DVBPDCTXXKIINT-FQLXRVMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.71, ALogP 3.98, HBA 7, HBD 4, PSA 139.95, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RFENXHFGTAFVTC-XZWHSSHBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.73, ALogP 4.37, HBA 7, HBD 4, PSA 139.95, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RFENXHFGTAFVTC-LOYHVIPDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.73, ALogP 4.37, HBA 7, HBD 4, PSA 139.95, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc(F)cc1
InChIKey: HJIJRAAIWKMTEJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.41, ALogP 6.4, HBA 4, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc(Cl)cc1
InChIKey: MVHXXSXVEAQEAG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 554.86, ALogP 6.92, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccco1
InChIKey: FREPUZMECPUPKW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 510.38, ALogP 5.86, HBA 5, HBD 2, PSA 97.36, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cccs1
InChIKey: BAHMPQDACGDTIV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.45, ALogP 6.33, HBA 5, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc(-c2ccccc2)cc1
InChIKey: JSRRLYRPMGPUNO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 596.51, ALogP 7.93, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cccc2ccccc12
InChIKey: ZZHORLBPRHAVIG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 570.48, ALogP 7.42, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2ccccc2c1
InChIKey: YMNCWHKTWVPHSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 570.48, ALogP 7.42, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C3CCc4cc(C(=O)NCCC(=O)O)ccc43)ccc2c1
InChIKey: KGMQZDDEZWQXHM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHO-K1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 600.5, ALogP 7.43, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccccc1-n1cc2nc(CCCc3ccccc3)nc(N)c2n1
InChIKey: JKHCHBLVGYHBMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3O)nc12
InChIKey: UWIQZSRFCFCOGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): COc1ccccc1-n1cc2nc(Cc3ccccc3)nc(N)c2n1
InChIKey: XXDBLTDAJLMTHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(-c3ccccc3)nc12
InChIKey: GTENTXFTCULQOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(-c3ccccc3O)nc12
InChIKey: KBVHSEZTMVRCNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.29, ALogP 2.36, HBA 7, HBD 2, PSA 102.99, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(-c4ccccc4)cc3n2)o1
InChIKey: NOGCWFVUNZLJDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 291.31, ALogP 2.97, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: OUNKKFPKILWORV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.34, ALogP 2.97, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(-c4ccccc4O)cc3n2)o1
InChIKey: CTQKVUIEYZLYPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 2, PSA 102.99, QED 0.59
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3O)nc12
InChIKey: CKHUVQWKDJVMTD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: AQMYJLYXFKJXMD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(Cc3ccccc3O)nc12
InChIKey: LFQIONJTAIBNFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.31, ALogP 2.42, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4)cc3n2)o1
InChIKey: WXADNPIZOQQAEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: ISSQUAKPAHUUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc3nc(-c4ccc(C)o4)nc(N)c3n2)c1
InChIKey: TWUUVOAFXFRSQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4F)cc3n2)o1
InChIKey: BRLCUIOYTLHZJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2)o1
InChIKey: QGMRAKXTMHZKRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2)o1
InChIKey: BPQMICPWRXHIJI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 339.79, ALogP 3.68, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4O)cc3n2)o1
InChIKey: LEZBSAGRBMBCGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2)o1
InChIKey: HJZUMFPLMMDYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)c3)ccc21
InChIKey: TVKMOQGTKWVLEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 516.58, ALogP 4.52, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)c3C)ccc21
InChIKey: WMCBBKJGFHGOKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)cc3C)ccc21
InChIKey: NPCKZBFOXCLOCY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cc(C)ccc3C)ccc21
InChIKey: LRRQJFKBALPUET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3c(C)cccc3C)ccc21
InChIKey: JBYKSDBYLCMNSX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)c(C)c3)ccc21
InChIKey: RZCXFXIGMCMLSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(C)c3)ccc21
InChIKey: ZJYQLNYOUKWWMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.57, ALogP 4.66, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3F)ccc21
InChIKey: MTADMTSGJVTOBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.53, ALogP 4.49, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: XMKWDYMXJFTPTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 538.53, ALogP 4.49, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)n3)ccc21
InChIKey: JZWSWCLDRJLYKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ccccc12
InChIKey: ZBEAXZAFQYRZBS-YJIIWGRFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.55, ALogP 5.1, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIKey: JKBQIULERLAVIF-BQVXCWBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66