lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: TUPQWFMUKKBKJL-KNXALSJPSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 2.54, HBA 4, HBD 2, PSA 83.66, QED 0.85
Compound (SMILES): COc1cc2[nH]c3c(c2cc1C)C[C@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: OYPMFJQCOUWFGF-ZLIFDBKOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.47, ALogP 2.84, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1cc2[nH]c3c(c2cc1C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: OYPMFJQCOUWFGF-AFAVFJNCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.84, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: PYKAVGMHBXWHKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 475.51, ALogP 4.04, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C(C)C)c(S(C)(=O)=O)nn23)c1
InChIKey: GYKIIBHKVXZXBY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.46, ALogP 2.11, HBA 8, HBD 2, PSA 128.68, QED 0.64
Compound (SMILES): CC(C)c1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIKey: WGGRXSZLNZHDJO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.33, ALogP 3.41, HBA 7, HBD 2, PSA 119.45, QED 0.63
Compound (SMILES): CSc1nn2c(Nc3cc(Cl)cc(Cl)c3)c3c(nc2c1C)CCNC3=O
InChIKey: GVNLCAQIBIIPIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 408.31, ALogP 4.1, HBA 6, HBD 2, PSA 71.32, QED 0.64
Compound (SMILES): COc1cccc(Nc2c3c(nc4c(C)c(S(C)(=O)=O)nn24)CCNC3=O)c1
InChIKey: RKHLITOQHDGEOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 401.45, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c3c(nc12)CCNC3=O
InChIKey: CWRSELIFKXREAE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 440.31, ALogP 2.78, HBA 7, HBD 2, PSA 105.46, QED 0.65
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccc1F
InChIKey: LBXATWSNQVYPIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1cccc(F)c1
InChIKey: FBVKGXIAMJWSEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: QUDMUIFOLZBGAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cc1F
InChIKey: UBSLYLLGPZUUQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)c(F)c1
InChIKey: OMFTWDFSWRQXKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIKey: NLDQWPZREAMWLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.39, ALogP 3.43, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): COc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIKey: MBMJEVGXSIVNEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.39, ALogP 3.13, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccn1
InChIKey: HZCGREABLMJKGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1cccnc1
InChIKey: DGGXNFIGWVTELR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccncc1
InChIKey: UJGHRDRHQVZDMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)nc1
InChIKey: OAXLZFUNILMPAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 334.38, ALogP 2.83, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): COc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)nc1
InChIKey: KTRXVZFZSUBWRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.38, ALogP 2.53, HBA 6, HBD 0, PSA 69.48, QED 0.71
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: QVFCEFCQUNKANC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting analysis in presence of gamma-32P-ATP
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 431.48, ALogP 3.39, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIKey: SGFDRXFSTYSPJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.34, ALogP 1.32, HBA 6, HBD 2, PSA 126.2, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIKey: OEOWEBXVDMSEOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.35, ALogP 2.08, HBA 6, HBD 1, PSA 100.18, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2cccs2)cc1
InChIKey: NBRRSNYUBGWBFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.41, ALogP 1.79, HBA 6, HBD 2, PSA 113.06, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2cccs2)cc1
InChIKey: UBXHKZQUMOXKAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 350.42, ALogP 2.54, HBA 6, HBD 1, PSA 87.04, QED 0.92
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3cccc4[nH]ccc34)nc21
InChIKey: JFYFAAGDHKAZEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting analysis in presence of gamma-32P-ATP
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.47, ALogP 3.53, HBA 7, HBD 2, PSA 109.74, QED 0.41
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: JQAOJCKJLZWENT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting analysis in presence of gamma-32P-ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.47, ALogP 3.53, HBA 7, HBD 2, PSA 109.74, QED 0.41
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(O)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: FCPZOGCMAQOPBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting analysis in presence of gamma-32P-ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.48, ALogP 3.09, HBA 8, HBD 3, PSA 129.97, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc3cnc(Nc4ccc5[nH]ccc5c4)nc3n(C)c2=O)cc1
InChIKey: VAKARYFWENOUDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human recombinant PLK2 using recombinant dephosphorylated bovine alpha- casein as substrate after 30 mins by scintillation counting analysis in presence of gamma-32P-ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.5, ALogP 3.39, HBA 8, HBD 2, PSA 118.97, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: ITEAZQCBBBPLEJ-DDDALXFXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 469.89, ALogP 2.06, HBA 9, HBD 4, PSA 173.95, QED 0.24
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: CDKMJUUVXDKEEQ-DYRGRVSNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.48, ALogP 1.45, HBA 9, HBD 4, PSA 173.95, QED 0.24
Compound (SMILES): OC1CCCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)C1
InChIKey: OAWCVNZQLRBLAB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.51, ALogP 3.06, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: QXYYYFOCWWWMNZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.54, ALogP 2.8, HBA 6, HBD 1, PSA 88.24, QED 0.67
Compound (SMILES): NC(=O)CN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: JUMWGPOHTYMHGL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.56, ALogP 1.7, HBA 7, HBD 1, PSA 91.48, QED 0.62
Compound (SMILES): CN1CCN(CCCNc2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: UBUAGVQRBMLBQW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 457.63, ALogP 3.15, HBA 7, HBD 1, PSA 60.42, QED 0.52
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: AICNLTQSPMIGKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.63, ALogP 2.78, HBA 7, HBD 0, PSA 51.63, QED 0.54
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: RGIVBMQEYDPYTI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.54, ALogP 2.8, HBA 6, HBD 1, PSA 88.24, QED 0.67
Compound (SMILES): NC(=O)CN1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: MEHKDCINYAQEKC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.56, ALogP 1.7, HBA 7, HBD 1, PSA 91.48, QED 0.62
Compound (SMILES): CN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: CITIZFHBVALJKR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.63, ALogP 3.15, HBA 7, HBD 1, PSA 60.42, QED 0.52
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: CIYRGLSRGQKNHK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.63, ALogP 2.78, HBA 7, HBD 0, PSA 51.63, QED 0.54
Compound (SMILES): CN1CCN(CCCNc2nc(-c3ccncc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: KKFLLWARGPNMPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.63, ALogP 3.15, HBA 7, HBD 1, PSA 60.42, QED 0.52
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccncc3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: BEGMBCDYXDJUIQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.63, ALogP 2.78, HBA 7, HBD 0, PSA 51.63, QED 0.54
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCN(C)C)CC4)c3C2)cc1
InChIKey: BJUDUIKISWYCRJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 487.65, ALogP 2.79, HBA 8, HBD 0, PSA 60.86, QED 0.48
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(F)cc2)CC3)CC1
InChIKey: ZGRHTSMDPNPJSN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 475.62, ALogP 2.92, HBA 7, HBD 0, PSA 51.63, QED 0.52
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCO)CC4)c3C2)cc1
InChIKey: ZMGNNWMAKKNZDY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.58, ALogP 2.22, HBA 8, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCC(C(N)=O)CC4)c3C2)cc1
InChIKey: BXMLUNFOGYHTLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.57, ALogP 2.81, HBA 7, HBD 1, PSA 97.47, QED 0.61
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(NCCCn4ccnc4)c3C2)cc1
InChIKey: BPZKEJNQZHOLFN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.57, ALogP 3.8, HBA 8, HBD 1, PSA 80.99, QED 0.38
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CC(N)=O)CC4)c3C2)cc1
InChIKey: AIUXFHAMZVHXRR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.58, ALogP 1.71, HBA 8, HBD 1, PSA 100.71, QED 0.55
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccsc2)CC3)CC1
InChIKey: CJBXDWSNSYTYRP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.66, ALogP 2.84, HBA 8, HBD 0, PSA 51.63, QED 0.53
Compound (SMILES): CC(C)c1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCN(C)C)CC4)c3C2)cc1
InChIKey: MMYYWRJEZSSVIK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.71, ALogP 3.9, HBA 7, HBD 0, PSA 51.63, QED 0.47
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(CC2CCCCC2)CC3)CC1
InChIKey: VBWROWNZTOVXKC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.67, ALogP 3.16, HBA 7, HBD 0, PSA 51.63, QED 0.63
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(C(=O)c2ccccc2)CC3)CC1
InChIKey: JQXYJGKUVRHMFA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 471.61, ALogP 2.42, HBA 7, HBD 0, PSA 68.7, QED 0.55
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: DIOSKGBARQYJSE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 507.66, ALogP 1.97, HBA 8, HBD 0, PSA 85.77, QED 0.48
Compound (SMILES): CCN(C(C)=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(OC)cc2)CC3)C1
InChIKey: PXZGJKNAQRZHFN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.62, ALogP 3.55, HBA 7, HBD 0, PSA 74.69, QED 0.51
Compound (SMILES): CCN(C(C)=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)C1
InChIKey: RCVHXJROXGXLON-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 491.04, ALogP 4.2, HBA 6, HBD 0, PSA 65.46, QED 0.52
Compound (SMILES): CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1
InChIKey: IDLZDNFSWJZNPK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.01, ALogP 3.86, HBA 6, HBD 1, PSA 74.25, QED 0.6
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: UDIXBLYBCJKBOV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.49, ALogP 2.78, HBA 6, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Fc1ccc(CN2CCc3nc(-c4ccccn4)nc(NCCN4CCCC4)c3C2)cc1
InChIKey: QGHQEDGPUQFLSH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in FRT cells incubated for 25 mins with forskolin by YFP-based fluorescence analysis relative to control
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.55, ALogP 3.74, HBA 6, HBD 1, PSA 57.18, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)OC
InChIKey: MXMZEBGVDQGTTA-PIKZIKFNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 540.75, ALogP 6.23, HBA 6, HBD 1, PSA 86.63, QED 0.3
Compound (SMILES): CCOC(=O)CN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: YMBGHLMSRIXMKV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.69, ALogP 5.55, HBA 6, HBD 0, PSA 77.84, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: DJDBKQOHEHVIHY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.75, ALogP 5.99, HBA 5, HBD 1, PSA 63.57, QED 0.34
Compound (SMILES): CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: JGFKOJOXQAGLGU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.7, ALogP 5.21, HBA 5, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: ODAIJVMOSFNZOW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.72, ALogP 5.6, HBA 5, HBD 1, PSA 63.57, QED 0.37
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: DCTNQPAGKVHFJZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 525.78, ALogP 6.38, HBA 5, HBD 1, PSA 63.57, QED 0.27
Compound (SMILES): C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: JJIIHFPHPVUYOX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.62, ALogP 5.28, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCn1c(C(=O)NCC(OC)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: XSMHHCZINHWYCY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.68, ALogP 5.27, HBA 6, HBD 1, PSA 78.79, QED 0.38
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: VYSKBELZBSAHAE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluormone VDR red by polar screen VDR competitor assay
Measurement: IC50 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 539.76, ALogP 5.37, HBA 6, HBD 1, PSA 72.8, QED 0.35
Compound (SMILES): CCn1c(C(=O)NCCBr)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WHOUTLZEQSMRQC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.52, ALogP 6.04, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ncc(F)cn1
InChIKey: NAXOZSWVZBCFEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.33, ALogP 2.05, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3F)nn2CCN1c1ccc(F)cc1
InChIKey: WDGRSBKQRHMNQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3cccc(F)c3)nn2CCN1c1ccc(F)cc1
InChIKey: IZWNFNCHPOPTND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccc(F)cc3)nn2CCN1c1ccc(F)cc1
InChIKey: GKAKWEIIOGWJTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)CCN(c2ccc(F)cc2)C3=O)cc1
InChIKey: SJDDUFOMLKNPQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.38, ALogP 3.57, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccn3)nn2CCN1c1ccc(F)cc1
InChIKey: ZCRSCDRPLPELFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C1c2cc(COc3cccnc3)nn2CCN1c1ccc(F)cc1
InChIKey: NAOYZIYHRZAKBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccncc3)nn2CCN1c1ccc(F)cc1
InChIKey: KCBUZIFOTQBRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YAHZDJRNIZQDPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 507.63, ALogP 5.4, HBA 5, HBD 0, PSA 66.65, QED 0.36
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YZYIYQMLWCJONZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 454.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.6, ALogP 4.31, HBA 6, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: KGGXIQVQMXDMDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.6, ALogP 4.55, HBA 7, HBD 0, PSA 109.79, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(CN3CCC(c4noc5cc(F)ccc45)CC3)C2)cc1
InChIKey: PMMHODXRSGYPAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2oc3ccccc3c2n1
InChIKey: JLDOSJPLOCSHKW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.44, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CCc1nc(N2CCN(C)CC2)c2oc3ccccc3c2n1
InChIKey: ASDWPEHJDKKDRB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.69, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(C)CC3)ncnc12
InChIKey: LHSUYNQCHWGEFY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.87, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(C)CC4)ncnc3c2c1
InChIKey: KJZUKKVPIULYDH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.87, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): Cc1cc2nc(SCCN(C)C)[nH]c2cc1C
InChIKey: DXJWDGAAWVUQOO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.83, HBA 3, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): Cc1nnc2c(N3CCN(C)CC3)nc3ccccc3n12
InChIKey: BYJIHFVEVDMDII-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.34, HBA 6, HBD 0, PSA 49.56, QED 0.67
Compound (SMILES): Cc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: HBUDZKAZALTXNS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.69, HBA 5, HBD 0, PSA 41.62, QED 0.25
Compound (SMILES): Cc1ccc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2c1
InChIKey: WWKLYGMPPWLCEC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 533.59, ALogP 6.63, HBA 5, HBD 0, PSA 41.62, QED 0.22
Compound (SMILES): Cc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIKey: IZDAKKZWUYYSLJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.58, ALogP 6.38, HBA 5, HBD 0, PSA 41.62, QED 0.26
Compound (SMILES): Cc1cc2occ(C(=O)N(C)CCN(C)C(=O)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: GCSJTQBVIRYUBN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 575.59, ALogP 6.22, HBA 5, HBD 0, PSA 75.76, QED 0.24
Compound (SMILES): Cc1cc2occ(C(=O)N3CCN(C(=O)c4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: QXYVOSVLAIWCDQ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 573.57, ALogP 5.97, HBA 5, HBD 0, PSA 75.76, QED 0.27
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: RSLYIDUWLDFWGF-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 524.53, ALogP 4.49, HBA 7, HBD 0, PSA 118.9, QED 0.23
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1
InChIKey: VCOCWHXPCHSLCR-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.52, ALogP 4.24, HBA 7, HBD 0, PSA 118.9, QED 0.26
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: PVBAGIVEJCTKCJ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 17610 nM (pChEMBL 4.75)
Descriptors: MW 494.55, ALogP 4.16, HBA 6, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: LCADZHCUPJEXRE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.54, ALogP 3.92, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: OVKYZSZLVDTHKH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 543.6, ALogP 3.83, HBA 7, HBD 0, PSA 109.9, QED 0.31
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UCWKCLHVZCVSBA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 541.59, ALogP 3.58, HBA 7, HBD 0, PSA 109.9, QED 0.34