lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1
InChIKey: LVXIISQGZIACJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.83, ALogP 4.37, HBA 6, HBD 1, PSA 102.1, QED 0.55
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1
InChIKey: WUZGKDCLUSLLOH-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.87, ALogP 4.79, HBA 6, HBD 1, PSA 102.1, QED 0.53
Compound (SMILES): COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2coc(-c3ccc(C)cc3)n2)c1
InChIKey: UEQLFPRAVNJMSI-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 424.45, ALogP 4.44, HBA 6, HBD 1, PSA 102.1, QED 0.57
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIKey: WSXXCBHTAHQUAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): CCN1CCN(CC/C=C/c2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIKey: YSOWEAROBZXTGU-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.5, ALogP 6.21, HBA 7, HBD 1, PSA 73.65, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HFKHXSNZPQJPPH-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.4, ALogP 5.52, HBA 7, HBD 1, PSA 79.64, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZNIFDAHOGFRZBQ-HWKANZROSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 513.43, ALogP 5.91, HBA 7, HBD 1, PSA 79.64, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VNXPUSBEJJNEHI-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 527.45, ALogP 6.3, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: DRWYLVOGKOWFEL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.41, ALogP 3.74, HBA 3, HBD 2, PSA 64.68, QED 0.82
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: UJPYZLUJMIPDIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.41, ALogP 3.62, HBA 4, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JNDKXAHVDASAGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.46, ALogP 4.52, HBA 3, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: IPEPGFPFPSBAND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.46, ALogP 4.4, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: CJSVUASMASROSS-OVCLIPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.44, ALogP 4.09, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1
InChIKey: AKFSIRURRSIJQR-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 395.44, ALogP 3.79, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WQIGNJDEMJBAFL-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.43, ALogP 4, HBA 6, HBD 2, PSA 126.61, QED 0.26
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: HMCALLLWIUWUTM-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 394.45, ALogP 3.67, HBA 5, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: OGTQHYNUUOXINS-IKPAXAHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.69, ALogP 3.72, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)c(C)c2)C1
InChIKey: ICWPNKSQMPNOCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(C)cc(C)c2)C1
InChIKey: HOXIKLOUTXWSGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(Cl)cccc2Cl)C1
InChIKey: SWVFZASLRYOWDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(Cl)c2Cl)C1
InChIKey: DXDDWXHNWRDUCF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(Cl)ccc2Cl)C1
InChIKey: ISUCYIQQWYSXPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): COc1cccc(CSc2nc(N)cc(Cc3ccccc3)n2)c1
InChIKey: NEIWFLIQHFOTGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.45, ALogP 3.95, HBA 5, HBD 1, PSA 61.03, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F
InChIKey: PKONVMZWQJFPLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.56, ALogP 3, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): O=C1CCc2ccc(CC3CC4CCC(C3)N4C[C@@H]3COc4c(ccc5c4CC(=O)N5)O3)cc2N1
InChIKey: DZVJBZTUTCHLSB-ZOZMAKRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.57, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=C1CCc2ccc(CC3C4CCC3CN(C[C@@H]3COc5c(ccc6c5CC(=O)N6)O3)C4)cc2N1
InChIKey: OTEFKTISRAMNKM-WTLQVUHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.57, ALogP 3.41, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CC3CCC(C2)C3Cc2ccc3c(c2)NC(=O)CC3)c1
InChIKey: YOOMBGFSQWGFNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.63, ALogP 3.52, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CC(=O)N1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: RTWSXNULYHCUKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.42, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCCCC3)cccc1C2=O
InChIKey: PXTIQIKLYOQPFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCOCC3)cccc1C2=O
InChIKey: DBNLJUHBHNYWKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 372.43, ALogP 2.77, HBA 6, HBD 1, PSA 81.34, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1c(CN3CCOCC3)cccc1C2=O
InChIKey: OZBIBCLIRXCJSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.42, ALogP 2.91, HBA 6, HBD 1, PSA 81.34, QED 0.58
Compound (SMILES): CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: ATVQCPSTHQBYQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.23, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: BKIGWJWPWZKNDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.46, ALogP 4.47, HBA 3, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: JBSLSZWLFYDHGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.48, ALogP 5.01, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: ZCPGURXHGYKDDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.51, ALogP 5.4, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: OTQXWJUPSKJAGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.46, ALogP 5.06, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1
InChIKey: ZQLIPSJTSQQHGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.49, ALogP 4.35, HBA 6, HBD 1, PSA 88.96, QED 0.58
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3)n2)c1
InChIKey: XKKWVWJLILGEDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.47, ALogP 4.04, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3cccc(Cl)c3)n2)c1
InChIKey: WGJNIZPUDYLOBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NTYZPUMJMCIVES-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.48, ALogP 6.69, HBA 7, HBD 1, PSA 79.64, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCCCCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PYCPJIWELLKLKR-ZRDIBKRKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.61, ALogP 8.64, HBA 7, HBD 1, PSA 79.64, QED 0.17
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: SVAFKXHQTWXBPF-DUXPYHPUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 70.41, QED 0.45
Compound (SMILES): N#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: ZBLVBVCAWDAQOR-HNQUOIGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.37, ALogP 5.89, HBA 5, HBD 1, PSA 61.18, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HGMJSVCIJOCTMZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.44, ALogP 4.18, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(C2CCCCC2)cc1
InChIKey: AIBFKGJQNVIDQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.58, ALogP 4.44, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SWNZUUXUGRYACL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.56, ALogP 2.84, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: WUGHQHLQGAYJQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.44, ALogP 2.39, HBA 4, HBD 3, PSA 82.7, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SRDYAWAEKAHCHN-LZWSPWQCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 397.43, ALogP 4.23, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DJFBJFNKECFROO-FBZFJNBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.69, ALogP 3.63, HBA 6, HBD 4, PSA 150.67, QED 0.2
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)cc2Cl)C1
InChIKey: MMZTXKSLBYLKDA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(Cl)c(Cl)c2)C1
InChIKey: SLBZKHUDANCMHX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(Cl)cc(Cl)c2)C1
InChIKey: HOWHIYVONVAKKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.35, ALogP 4.05, HBA 5, HBD 2, PSA 53.06, QED 0.75
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(OC)cccc2OC)C1
InChIKey: PPWXDJNQYCXHSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(OC)c2OC)C1
InChIKey: HNVKPQQOARPILL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): Nc1cc(Cc2ccccc2)nc(SCc2ccc3ccccc3c2)n1
InChIKey: KFMRTELFAHCMLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.48, ALogP 5.1, HBA 4, HBD 1, PSA 51.8, QED 0.4
Compound (SMILES): CC(Sc1nc(N)cc(Cc2ccccc2)n1)c1ccccc1
InChIKey: HLOXLCZLOXTCBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 321.45, ALogP 4.5, HBA 4, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CC3CCC(C2)C3Cc2ccc3c(c2)NC(=O)CC3)ccc1F
InChIKey: HEKVAXCQMOFXKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.62, ALogP 3.66, HBA 5, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2nc(N)nc3c2C(=O)c2cccc(CN4CCOCC4)c2-3)c1
InChIKey: LRLQMZVJBDOPDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 397.44, ALogP 2.64, HBA 7, HBD 1, PSA 105.13, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCC3)cccc1C2=O
InChIKey: VNKVESZANYVNNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1c(CN3CCCC3)cccc1C2=O
InChIKey: IAGDICXFKFJSFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 374.42, ALogP 3.67, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): CC1CCC(C)N1Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: UMJOOJXWGPXRLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNCc3ccco3)ccc1C2=O
InChIKey: PHKMNQZRCLRHSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.42, ALogP 3.82, HBA 6, HBD 2, PSA 94.04, QED 0.48
Compound (SMILES): CCCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: GGXSLJIBPXWBFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.54, ALogP 5.79, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3Cl)n2)c1
InChIKey: XRCXHZNQGFGNRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.91, ALogP 4.7, HBA 6, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): C[C@@H](c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1)N(CC(=O)O)C(=O)Oc1ccccc1
InChIKey: FYFCGMAYMIUANE-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 506.94, ALogP 6.22, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): Cc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: YFAZIOINMOYXDH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.97, ALogP 6.53, HBA 6, HBD 1, PSA 102.1, QED 0.27
Compound (SMILES): COc1cccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: LLVFTRQDBJZWHC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.97, ALogP 6.23, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(/C=C/CCN4CCOCC4)cc23)c(Cl)cc1Cl
InChIKey: UGAHJWPETPCBFZ-DUXPYHPUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 70.41, QED 0.45
Compound (SMILES): N#Cc1cnc2ccc(/C=C/CCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl
InChIKey: XGXAHJYFPLRPHZ-HNQUOIGGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.37, ALogP 5.89, HBA 5, HBD 1, PSA 61.18, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: JIOBIWWGJLPIQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.43, ALogP 2.53, HBA 4, HBD 3, PSA 82.7, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: AOOCBUVEVHODAI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.88, ALogP 3.05, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: MSZHKIPFHPJFGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.43, ALogP 3.41, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: FBZXHFGBDVKCES-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.43, ALogP 3.29, HBA 5, HBD 3, PSA 91.93, QED 0.6
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VGVWFSMQDLHFAR-MOBIUZRASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 559.75, ALogP 4.87, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIKey: IQPYOACTPZONCR-NDEVUPSOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 553.7, ALogP 3.45, HBA 6, HBD 4, PSA 125.99, QED 0.28
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: IUNZFUUAUQCURY-QCUZZJFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 603.73, ALogP 5.14, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(OC)ccc2OC)C1
InChIKey: NYYQCSKFMQYOAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)cc2OC)C1
InChIKey: PPPAPJFPGQOYCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(OC)cc(OC)c2)C1
InChIKey: QYPOBPVBTWUJQU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc3c(c2)OCCO3)C1
InChIKey: YBGVAWXBMYOXEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.49, ALogP 2.51, HBA 7, HBD 2, PSA 71.52, QED 0.77
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OCC)c(OCC)c2)C1
InChIKey: JCOPZSBXWIKDIH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 418.56, ALogP 3.54, HBA 7, HBD 2, PSA 71.52, QED 0.61
Compound (SMILES): Clc1cc(Cc2ccccc2)nc(SCc2ccccc2)n1
InChIKey: AFLWAUQYLAROBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.85, ALogP 5.01, HBA 3, HBD 0, PSA 25.78, QED 0.37
Compound (SMILES): Nc1cc(Cc2ccccc2)nc(SCc2ccccc2)n1
InChIKey: BVMKHCASRFTHGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.42, ALogP 3.94, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNCc3ccccn3)ccc1C2=O
InChIKey: RRFVLQBVGAHGSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 393.45, ALogP 3.62, HBA 6, HBD 2, PSA 93.79, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCC3)ccc1C2=O
InChIKey: VRRANJKMULPSHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.47, ALogP 3.43, HBA 6, HBD 2, PSA 84.14, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(CNN3CCCCC3)ccc1C2=O
InChIKey: GGAZVUQOKKTTGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 403.46, ALogP 3.57, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: AGRVNXQAHMJVIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 400.49, ALogP 2.19, HBA 7, HBD 2, PSA 87.38, QED 0.54
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)cc1
InChIKey: NWBMPYUVBPJUHZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 536.97, ALogP 6.23, HBA 7, HBD 1, PSA 111.33, QED 0.25
Compound (SMILES): Cc1ccc(F)c(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)c1
InChIKey: GFPVWKKFLJHIIK-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 538.96, ALogP 6.67, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F
InChIKey: TWMQFZUKMKLRTL-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 554.96, ALogP 6.37, HBA 7, HBD 1, PSA 111.33, QED 0.24
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: MDIDMHALYFMVFV-BRNLPKLHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.28, ALogP 2.27, HBA 7, HBD 4, PSA 137.09, QED 0.21
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: UVTIYUYGMCAGIU-UJZLGWIISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 327.73, ALogP 3.01, HBA 5, HBD 4, PSA 93.95, QED 0.26
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: DVMSHWFJJUUVDX-UJZLGWIISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 311.27, ALogP 2.5, HBA 5, HBD 4, PSA 93.95, QED 0.26
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O
InChIKey: IVZQQNNFEULKOJ-WPKSSDACSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 377.28, ALogP 3.26, HBA 6, HBD 4, PSA 103.18, QED 0.26
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O
InChIKey: WCDJQIUXUOOJFW-UJZLGWIISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 356.73, ALogP 3.22, HBA 6, HBD 3, PSA 116.86, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2cccnc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: UYEAQWCPUKNRBT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.36, ALogP 5, HBA 3, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1
InChIKey: CFRLSSVLPHTCKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.95, ALogP 3.92, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: ZHOMYJJZLWPIBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.36, ALogP 2.94, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: CLYRAZNPXRXMEQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.81, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: XYHYWMDSXZCEJI-OHTHYCLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 648.72, ALogP 5.04, HBA 6, HBD 4, PSA 150.67, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OZXAUNWWVJYQMW-FLXBVFITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 599.69, ALogP 3.53, HBA 8, HBD 4, PSA 193.81, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)cc1OC
InChIKey: GGHVXVYDMPZKPU-FBZFJNBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 614.74, ALogP 3.64, HBA 8, HBD 4, PSA 169.13, QED 0.15
Compound (SMILES): CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: PLXGPPVMTPLQQX-QVKLTZRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 623.58, ALogP 4.93, HBA 6, HBD 4, PSA 150.67, QED 0.16
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccn2)C1
InChIKey: WSJDGHCIMBAEQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.45, ALogP 2.14, HBA 6, HBD 2, PSA 65.95, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccsc2)C1
InChIKey: ZKJCQRQASUQRQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.49, ALogP 2.81, HBA 6, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccs2)C1
InChIKey: QNTXHLLHFRATCI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.49, ALogP 2.81, HBA 6, HBD 2, PSA 53.06, QED 0.82
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCCc2ccccc2)C1
InChIKey: JIFVSPIGULHSOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.48, ALogP 3.13, HBA 5, HBD 2, PSA 53.06, QED 0.79
Compound (SMILES): Cc1ccccc1CSc1nc(N)cc(Cc2ccccc2)n1
InChIKey: PPZQXNGAPZLOFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.45, ALogP 4.25, HBA 4, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1
InChIKey: JMJDTXSWQPHOGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 418.48, ALogP 2.33, HBA 7, HBD 2, PSA 87.38, QED 0.53
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCCC3)ccc1C2=O
InChIKey: ICFKXDAXQGMZLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.5, ALogP 3.82, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCC(=O)CC3)ccc1C2=O
InChIKey: GISVDCSZEJJWAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.45, ALogP 2.61, HBA 7, HBD 2, PSA 101.21, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCOCC3)ccc1C2=O
InChIKey: IRZRRGHYHQDDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.44, ALogP 2.27, HBA 7, HBD 2, PSA 93.37, QED 0.55