lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(-c3nc4ccccc4cc3C#N)c[nH]c2c1
InChIKey: YDWHKZUXXIWDPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B expressed in HEK293 cells assessed as fold reduction in forskolin-stimulated cAMP production pretreated for 30 mins measured 4 hrs after forskolin challenge by luciferase reporter gene assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.33, ALogP 4.26, HBA 3, HBD 1, PSA 61.7, QED 0.6
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: ZEQIDWZOBUPIGE-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.95, ALogP 3.39, HBA 4, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc(O)c3cnccc3n2)cc1
InChIKey: CBKHJJLTEXWXBH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.39, ALogP 4.46, HBA 5, HBD 1, PSA 68.13, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2cc(O)c3cnccc3n2)cc1
InChIKey: MVEWARNTEWZBPQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 342.4, ALogP 5.07, HBA 4, HBD 1, PSA 55.24, QED 0.56
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: IMYDUDGJIZQSHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.41, ALogP 4.94, HBA 5, HBD 1, PSA 79.03, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(OC)c2C#N)cc1
InChIKey: UCVLPEBQKCBRHP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 381.44, ALogP 5.24, HBA 5, HBD 0, PSA 68.03, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3O)cc2)nc2ccncc2c1O
InChIKey: QTRXLPZDFVMNCI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.35, ALogP 4.25, HBA 5, HBD 2, PSA 90.03, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: FLACJCZRMWVJSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.38, ALogP 4.55, HBA 5, HBD 1, PSA 79.03, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3CO)cc2)nc2ccncc2c1O
InChIKey: XVZAEAACKTYAQO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.38, ALogP 4.03, HBA 5, HBD 2, PSA 90.03, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O
InChIKey: VHBHGRJDLFMVBX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.35, ALogP 5.44, HBA 5, HBD 1, PSA 79.03, QED 0.49
Compound (SMILES): N#CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: LCRSGOMGZKBIGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.39, ALogP 4.44, HBA 6, HBD 1, PSA 102.82, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccncc2c1O
InChIKey: GLRRLFABHSQGDD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.35, ALogP 4.68, HBA 4, HBD 1, PSA 69.8, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3Cl)cc2)nc2ccncc2c1O
InChIKey: JFDJLEXDQBPRLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.8, ALogP 5.19, HBA 4, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccncc2c1O
InChIKey: BXLPQFBBUFOISP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.35, ALogP 5.56, HBA 4, HBD 1, PSA 69.8, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccncc3Cl)cc2)nc2ccncc2c1O
InChIKey: GOHARMVRTSXQJV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.79, ALogP 4.59, HBA 5, HBD 1, PSA 82.69, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccncc2c1O
InChIKey: NMGJYUYFTZPWPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 313.32, ALogP 3.26, HBA 5, HBD 2, PSA 98.48, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccc(-c3cncnc3)cc2)nc2ccncc2c1O
InChIKey: LWTMRJZFKUQMKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.33, ALogP 3.33, HBA 6, HBD 1, PSA 95.58, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: KLULJQJGHMJEMB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.37, ALogP 4.41, HBA 5, HBD 1, PSA 93.59, QED 0.58
Compound (SMILES): CCc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: VWCWZRYTBYQNGZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 5.1, HBA 4, HBD 1, PSA 69.8, QED 0.56
Compound (SMILES): CC(C)c1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: IHRMFWLLHGBPGI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 5.66, HBA 4, HBD 1, PSA 69.8, QED 0.51
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: WJNWPLQILLWLKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.45, ALogP 4.6, HBA 5, HBD 1, PSA 73.04, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccncc2c1O
InChIKey: HXUBMJGKOWFRSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.49, ALogP 4.37, HBA 6, HBD 1, PSA 82.27, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3OCC#N)cc2)nc2ccncc2c1O
InChIKey: XXUAIEPFMPZBOT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.41, ALogP 4.88, HBA 5, HBD 1, PSA 79.03, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccncc3)cc2)nc2ccncc2c1O
InChIKey: CUEDKCWEJFXIDY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.34, ALogP 3.94, HBA 5, HBD 1, PSA 82.69, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccc(-c3cccnc3)cc2)nc2ccncc2c1O
InChIKey: CSQMPZIBIWKOFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.34, ALogP 3.94, HBA 5, HBD 1, PSA 82.69, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)ccn1
InChIKey: LKTSKFINPOYPKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.37, ALogP 4.24, HBA 5, HBD 1, PSA 82.69, QED 0.59
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIKey: WPYAKNLHOYCWAN-AAXUHFPESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4, HBA 5, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)CCc1cccc(N2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: XUWVCPYSUSCWLU-YVRUHCSNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.9, ALogP 4.01, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIKey: PLTQLAIXNAHXJI-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.27, HBA 3, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: UWSCJMNTBCHLKW-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 427.93, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: FISCKHIBKSXUOC-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.96, ALogP 4.18, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1
InChIKey: TZZLWYONQVXDRN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.64, ALogP 4.75, HBA 6, HBD 2, PSA 90.73, QED 0.31
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
InChIKey: FZLGDIHXQOETBY-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.08, ALogP 5.4, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
InChIKey: PKTGJPBPSDSGSS-LRDZJWBWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.7, ALogP 5.9, HBA 6, HBD 2, PSA 90.73, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIKey: AUMMVWNWBYWDQT-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.31, ALogP -0.61, HBA 7, HBD 5, PSA 162.08, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc2ccccc2c1
InChIKey: WSACNDDIZFLUJY-YWTNHNAXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.37, ALogP 0.54, HBA 7, HBD 5, PSA 162.08, QED 0.35
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc(F)cc1
InChIKey: BJYSQYZVTPFKAR-RGCMKSIDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.3, ALogP -0.47, HBA 7, HBD 5, PSA 162.08, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1
InChIKey: POVBNHRJUINLSB-OFUFTUBTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.35, ALogP -0.11, HBA 7, HBD 5, PSA 162.08, QED 0.4
Compound (SMILES): Cc1ccc(-c2cn([C@@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIKey: XPWLJVZHVNTSLI-IXYNUQLISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.34, ALogP -0.3, HBA 7, HBD 5, PSA 162.08, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccco1
InChIKey: OKTIRBUJTCUZTM-PRULPYPASA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.27, ALogP -1.02, HBA 8, HBD 5, PSA 175.22, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1cccs1
InChIKey: ROOVZVHCVONLJJ-UORFTKCHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.34, ALogP -0.55, HBA 8, HBD 5, PSA 162.08, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1cc2ccccc2s1
InChIKey: BMSFTRGDDXQGKF-BNGXUDDSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.4, ALogP 0.61, HBA 8, HBD 5, PSA 162.08, QED 0.35
Compound (SMILES): N.N.N[C@@H]1[C@H](O)[C@@H](CCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: FYTWZYSXLCUKFG-BAZBJWKESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.23, ALogP -2.31, HBA 7, HBD 5, PSA 167.87, QED 0.39
Compound (SMILES): N.N.O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2Cl)c(=O)[nH]1
InChIKey: YWXXWVSEJVWOID-BAZBJWKESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.66, ALogP -1.03, HBA 6, HBD 4, PSA 141.85, QED 0.41
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(CCP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: FDNCWJGHLRKAEI-KTDYEEOVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.25, ALogP -1.61, HBA 6, HBD 5, PSA 152.85, QED 0.42
Compound (SMILES): N.N.O=c1ccn([C@@H]2O[C@H](OCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UOPUNKMLAMAWSX-CWHKRXMNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as stimulation of PLC-induced [3H]inositol phosphate production after 30 mins by scintillation counting
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JZHJLBPBQKPTNX-UBHSHLNASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.45, ALogP -0.99, HBA 6, HBD 7, PSA 157.54, QED 0.27
Compound (SMILES): CCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O
InChIKey: JJDCMTCOALMMMX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.57, ALogP 3.15, HBA 6, HBD 3, PSA 124.84, QED 0.36
Compound (SMILES): CN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1
InChIKey: PJFLXGZBIGGCCN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.58, ALogP 3.71, HBA 5, HBD 3, PSA 90.7, QED 0.52
Compound (SMILES): Cc1nccc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)c1Cl
InChIKey: CISUHHMWKWDMFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.82, ALogP 4.9, HBA 5, HBD 1, PSA 82.69, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)cn1
InChIKey: WDAXLBAKDGINEB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.35, ALogP 3.27, HBA 6, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1
InChIKey: BFGMQGPZOKNHIO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 1, PSA 87.62, QED 0.59
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIKey: KVCLJRMRZPBUCP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.61, ALogP 4.97, HBA 7, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)N2CCOCC2)cc1
InChIKey: UDRLGKLMELHCPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.54, ALogP 3.79, HBA 5, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CCCN=C43)c2)c1F
InChIKey: QPJHVYYOFCYPRT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.47, ALogP 3.57, HBA 6, HBD 1, PSA 76.1, QED 0.71
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: RFVHMPZACZMQHT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.43, ALogP 2.21, HBA 7, HBD 1, PSA 92.65, QED 0.76
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: DTEDGQCAFBVFLT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 465.38, ALogP 5.35, HBA 5, HBD 1, PSA 63.21, QED 0.57
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
InChIKey: SBEZWYLMOCADFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.41, ALogP 2.46, HBA 7, HBD 1, PSA 92.65, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
InChIKey: VTIOIFVOIUBNKP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.45, ALogP 3.07, HBA 7, HBD 1, PSA 88.99, QED 0.68
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
InChIKey: MNFPPKGDMSWYSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 470.43, ALogP 3.67, HBA 7, HBD 1, PSA 88.99, QED 0.58
Compound (SMILES): COc1cncc(-c2cccc(C3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
InChIKey: GIMSIOKOSRIQLD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.47, ALogP 4.28, HBA 7, HBD 1, PSA 85.33, QED 0.51
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12
InChIKey: BIXBSTCQPHUSBY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.43, ALogP 4.41, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
InChIKey: WBBGIHPOPYLPCW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C
InChIKey: YGQLOGGNUHAJMB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.48, ALogP 4.13, HBA 6, HBD 1, PSA 76.1, QED 0.63
Compound (SMILES): COc1ccc(C2(c3cccc(Br)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
InChIKey: LVXQBMQMTVLGNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 435.27, ALogP 3.38, HBA 5, HBD 1, PSA 63.21, QED 0.8
Compound (SMILES): COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIKey: DOQWIXXNZSOWDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.43, ALogP 3.21, HBA 6, HBD 1, PSA 72.44, QED 0.55
Compound (SMILES): COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIKey: KCOKKZSYHQPAAF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 474.46, ALogP 3.6, HBA 6, HBD 1, PSA 72.44, QED 0.39
Compound (SMILES): NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIKey: CGCZYUBHKQMTSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.44, QED 0.47
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
InChIKey: CGCZYUBHKQMTSE-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 468.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.44, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): NC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MIESYUCSFJPEFW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.38, ALogP 1.21, HBA 7, HBD 2, PSA 114.43, QED 0.57
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): CCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: HFPMUAILHNYPFP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.44, ALogP 1.86, HBA 7, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: PKDDPYVEJSWSNT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.5, ALogP 1.4, HBA 8, HBD 2, PSA 103.68, QED 0.47
Compound (SMILES): COCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: PNPYFYJDTOFOGB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.46, ALogP 1.49, HBA 8, HBD 2, PSA 109.67, QED 0.45
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc(F)cc1
InChIKey: SZCPTIMHIJLVPQ-UWVGGRQHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.34, ALogP -0.58, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc(F)cc1
InChIKey: QQOFHPPYAYCNKT-BZSNNMDCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 477.51, ALogP 0.14, HBA 6, HBD 6, PSA 144.83, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc(F)cc1
InChIKey: BZEGJNGRURKXSM-UFYCRDLUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 516.55, ALogP 0.62, HBA 6, HBD 7, PSA 160.62, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: OOELBFKJLWQETI-UWVGGRQHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.35, ALogP -0.1, HBA 5, HBD 5, PSA 132.8, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UNZVEKIWWIPTLX-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.35, ALogP 2.35, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UNZVEKIWWIPTLX-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.35, ALogP 2.35, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1CSC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: ZNKFBFNCKBPGMH-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.39, ALogP 2.9, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TZRWLUAWTLLHBS-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.39, ALogP 1.54, HBA 5, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XYGPNXMBVTVKDQ-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.41, ALogP 2.01, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UNRBDNFPHSIAEP-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.45, ALogP 1.92, HBA 5, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: FEUGLHVWLKFXEV-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.41, ALogP 1.41, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: MTFHBXMAOFMWAG-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 0.8, HBA 6, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)cc2)cc1
InChIKey: CYFUZHPFHKFWQX-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.47, ALogP 2.06, HBA 7, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCAJNLLYTGJPBY-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.89, ALogP 2.7, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WIOGWLUNCZARAP-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.44, ALogP 2.19, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LXQUQEBAZBLBEJ-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.89, ALogP 1.38, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: OASJNGGOUCKBLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.94, ALogP 5.13, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FOEGMCMLXFDQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.93, ALogP 4.08, HBA 5, HBD 0, PSA 71.15, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: GQTKYRSGBNQPSZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.92, ALogP 4.31, HBA 6, HBD 2, PSA 100.17, QED 0.6