lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YIWGSZZOKLZEFG-PXEKUZNTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 3926.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FBIRCPQYPGWSGY-YTOPPVKDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3827.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QFAZXIPQSXRHIS-HLSSJACKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3664.41
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIKey: MAVHHQOKQQPPKJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.39, ALogP 2.49, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccc(F)cc1
InChIKey: GYQFNGUZPFMLGJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.38, ALogP 2.63, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2cc(C)sc2n1)c1ccc(F)cc1
InChIKey: JIDCVWGMEGLKHN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.39, ALogP 3.23, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cccnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AJHMHTJMLSRTHL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.48, ALogP 4.29, HBA 6, HBD 0, PSA 50.5, QED 0.51
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: FTVBSUKOMCKIJE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
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 NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 310 nM (pChEMBL 6.510000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 97 nM (pChEMBL 7.010000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 2350 nM (pChEMBL 5.630000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 490 nM (pChEMBL 6.309999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 7.1 nM (pChEMBL 8.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 5.3 nM (pChEMBL 8.279999732971191)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 13 nM (pChEMBL 7.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 10 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 50 nM (pChEMBL 7.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 270 nM (pChEMBL 6.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 160 nM (pChEMBL 6.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 2090 nM (pChEMBL 5.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 69 nM (pChEMBL 7.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 230 nM (pChEMBL 6.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 1 nM (pChEMBL 9)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 1 nM (pChEMBL 9)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 3.5 nM (pChEMBL 8.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.9 nM (pChEMBL 9.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.6 nM (pChEMBL 9.220000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.7 nM (pChEMBL 9.149999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.5 nM (pChEMBL 9.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 2.8 nM (pChEMBL 8.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 155 nM (pChEMBL 6.809999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 189 nM (pChEMBL 6.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 293 nM (pChEMBL 6.53000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 203 nM (pChEMBL 6.690000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 5.4 nM (pChEMBL 8.270000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 6.8 nM (pChEMBL 8.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.3 nM (pChEMBL 9.520000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 0.5 nM (pChEMBL 9.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 6.4 nM (pChEMBL 8.1899995803833)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 55 nM (pChEMBL 7.260000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 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 = 26 nM (pChEMBL 7.579999923706055)
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: TPR/MET fusion protein (CHIMERIC PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of TPR-MET in mouse NIH/3T3 cells assessed as inhibition of cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.4, ALogP 3.32, HBA 8, HBD 0, PSA 87.32, QED 0.46
Compound (SMILES): c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: WVFHUXTXAPZXAI-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 338.37, ALogP 3.33, HBA 6, HBD 0, PSA 68.86, QED 0.5
Compound (SMILES): c1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
InChIKey: RQLMJLSBVGTUKX-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 444.5, ALogP 4.9, HBA 7, HBD 0, PSA 78.09, QED 0.36
Compound (SMILES): Clc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1Cl
InChIKey: PWIZHPGOYBXAQR-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.26, ALogP 4.63, HBA 6, HBD 0, PSA 68.86, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: BVRLCHQECMUEGV-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.37, ALogP 3.23, HBA 8, HBD 0, PSA 112, QED 0.35
Compound (SMILES): Clc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: MSXZNXONLLRUQQ-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.82, ALogP 3.98, HBA 6, HBD 0, PSA 68.86, QED 0.48
Compound (SMILES): Brc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: REHLIKVJTUUECZ-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.27, ALogP 4.09, HBA 6, HBD 0, PSA 68.86, QED 0.44
Compound (SMILES): COc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: GEIAWGSLQVBVDC-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 368.4, ALogP 3.33, HBA 7, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): Oc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: XUTBQCWZDDWADF-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 354.37, ALogP 3.03, HBA 7, HBD 1, PSA 89.09, QED 0.54
Compound (SMILES): c1cnc2ccc(Cc3nnc4ncc(-c5cnc6ccccc6c5)nn34)cc2c1
InChIKey: IGSBUFFQHAFSOT-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.42, ALogP 3.87, HBA 7, HBD 0, PSA 81.75, QED 0.46
Compound (SMILES): c1csc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: MKUXNZPSCDJUTR-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.4, ALogP 3.39, HBA 7, HBD 0, PSA 68.86, QED 0.5
Compound (SMILES): c1ccc(Cn2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)cc1
InChIKey: BVJORHCDINGEOS-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.46, ALogP 3.57, HBA 8, HBD 0, PSA 86.68, QED 0.43
Compound (SMILES): Cn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: WPUWYBAFBIKJBR-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 342.37, ALogP 2.06, HBA 8, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): CCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: JETQBCUUZYCKST-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.39, ALogP 2.54, HBA 8, HBD 0, PSA 86.68, QED 0.49
Compound (SMILES): CCCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: ZRDIAKGZSDJODF-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.42, ALogP 2.93, HBA 8, HBD 0, PSA 86.68, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1
InChIKey: YNGFALOUSKCJJX-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.59, ALogP 4.09, HBA 10, HBD 0, PSA 116.22, QED 0.35
Compound (SMILES): c1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1
InChIKey: ZLZSEIHHACDRON-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 411.47, ALogP 2.45, HBA 9, HBD 1, PSA 98.71, QED 0.48
Compound (SMILES): c1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1
InChIKey: ODOOSJSQYKPPMA-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 = 413.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.49, ALogP 4.84, HBA 6, HBD 1, PSA 80.99, QED 0.41
Compound (SMILES): Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1
InChIKey: TWNJPOVZLPPMMG-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 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.26, ALogP 4.02, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): Oc1cccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)c1
InChIKey: CWOSUCJDIVDBTO-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 = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.36, ALogP 2.96, HBA 6, HBD 2, PSA 91.99, QED 0.53
Compound (SMILES): FC(F)(c1ccc2ncccc2c1)c1nnc2ncc(-c3ccccc3)nn12
InChIKey: QGSKEQKZHYYCMA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 374.35, ALogP 3.87, HBA 6, HBD 0, PSA 68.86, QED 0.48
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: TPR/MET fusion protein (CHIMERIC PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of TPR-MET in mouse BAF3 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): FC(F)(c1ccc2ncccc2c1)c1nnc2ncc(-c3cccs3)nn12
InChIKey: WUROLDIDHPTYAK-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.38, ALogP 3.94, HBA 7, HBD 0, PSA 68.86, QED 0.47
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 recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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 recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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 recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 100 nM (pChEMBL 7)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
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 mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.48, ALogP 7.42, HBA 4, HBD 2, PSA 84.22, QED 0.21