lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCN(CC3)CC4)nnc12
InChIKey: TXHACQHDEYTKLL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 368.87, ALogP 4.22, HBA 5, HBD 0, PSA 42.66, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(N)(CC3)CC4)nnc12
InChIKey: VISNQOFMPWSFDT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.9, ALogP 4.79, HBA 5, HBD 1, PSA 65.44, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCCCCC3O)nnc12
InChIKey: JGUHONHSPUGTCT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.87, ALogP 4.89, HBA 5, HBD 1, PSA 59.65, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CC5CC(CC(O)(C5)C3)C4)nnc12
InChIKey: LMTDRJINJCULCX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.92, ALogP 5.07, HBA 5, HBD 1, PSA 59.65, QED 0.66
Compound (SMILES): COC12CCC(c3nnc4c(Oc5cccc(Cl)c5C)cccn34)(CC1)CC2
InChIKey: NSCOVVCXUWEITE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.91, ALogP 5.47, HBA 5, HBD 0, PSA 48.65, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(F)(CC3)CC4)nnc12
InChIKey: HMCOQCLLADVXDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 385.87, ALogP 5.8, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(O)(CC3)CC4)nnc12
InChIKey: BAGSDLHAZBBSOF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1 expressed in HEK293 cells assessed as [3H]cortisol level by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.88, ALogP 4.82, HBA 5, HBD 1, PSA 59.65, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCC1CCCCC1
InChIKey: REFPRDWFDSQKAG-ATVHPVEESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.46, ALogP 4.37, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCCC1CCCCC1
InChIKey: FLKHHNVYQXVINO-AQTBWJFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.49, ALogP 4.71, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(Cl)c1
InChIKey: DBBGLVJTGXKCHY-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.88, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.73
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(Br)c1
InChIKey: NNJXJDRXWLCJSS-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.33, ALogP 5.33, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OC2CCCCC2)c(Cl)c1
InChIKey: DKEZSRKQXRFEHX-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.83, ALogP 4.58, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCCC2)c(Cl)c1
InChIKey: VMYDJCDMBGJBKY-DHDCSXOGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.86, ALogP 4.83, HBA 3, HBD 1, PSA 58.89, QED 0.79
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCC2CCCCC2)c(Cl)c1
InChIKey: PWMWQEDMHMQOSU-ATVHPVEESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.91, ALogP 5.61, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCC2CCCCC2)c(Cl)c1
InChIKey: FOMMVNKPYNXPFW-AQTBWJFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15-PGDH expressed in Escherichia coli using PGE2 as substrate and NAD+ as coenzyme assessed as formation of NADH by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.94, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: FMSXDOZDJORPKY-QJCLFNHPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 958.22, ALogP -1.65, HBA 12, HBD 16, PSA 413.76, QED 0.02
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CCO)c(=O)n2Cc1c(F)cccc1F
InChIKey: FGGWCOLDQRWNMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 603.65, ALogP 2.97, HBA 10, HBD 3, PSA 127.06, QED 0.21
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CC(C)(C)O)c(=O)n2Cc1c(F)cccc1F
InChIKey: HMQGLDJTYFDJPH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 631.7, ALogP 3.75, HBA 10, HBD 3, PSA 127.06, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GAQYSUJKGLPTKB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: G7P5Q7
Assay: 125I-Leuprorelin Binding Assay: The monkey and human membrane fractions prepared were diluted with the assay buffer to yield a 200 g/ml dilution, each of which was then dispensed at 188 μl per tube. To a tube containing the cell membrane fraction of the CHO with monkey GnRH receptors expressed were added 2 μl of a solution of 20 mM compound in 60% DMSO and 10 μl of 38 nM 125I-leuprorelin. To a tube containing the cell membrane fraction of the CHO with human GnRH receptors expressed were added 2 μl of a solution of 2 mM compound in 60% DMSO and 10 μl of 38 nM 125I-leuprorelin. To determine maximum binding quantity, a reaction mixture containing 2 μl of 60% DMSO and 10 μl of 38 nM 125I-leuprorelin was prepared. To determine non-specific binding amount, a reaction mixture containing 2 μl of a solution of 100 μM leuprorelin in 60% DMSO and 10 μl of 38 nM 125I-leuprorelin was prepared.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 636.68, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.21
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(C)cn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HCJYDJMLQMLSAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 650.71, ALogP 4.67, HBA 10, HBD 2, PSA 119.72, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(F)cn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VCMBWOOLZJOHHG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 654.67, ALogP 4.5, HBA 10, HBD 2, PSA 119.72, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: CNDRKNVYBJEVFY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 665.72, ALogP 4.98, HBA 10, HBD 2, PSA 116.06, QED 0.18
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: IDQKFYZNDFRPKP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 666.71, ALogP 4.37, HBA 11, HBD 2, PSA 128.95, QED 0.19
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HWPZRJVNQZIXSF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 667.7, ALogP 3.77, HBA 12, HBD 2, PSA 141.84, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DUZGTINKFAHXDT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 622.65, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.23
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% fetal bovine serum
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIKey: IAJXCUDLAWNZSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 334.49, ALogP 3.83, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CN(C)CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIKey: GAMNFTRTAYVVKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.55, ALogP 3.37, HBA 5, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)CC(C)(C)O)ccc2n1CC1CC1
InChIKey: NVRUPYPCQDLPFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 378.54, ALogP 3.58, HBA 5, HBD 1, PSA 72.19, QED 0.83
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)CO)ccc2n1CC1CC1
InChIKey: WQQOWRVDEINLDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 3.58, HBA 5, HBD 1, PSA 72.19, QED 0.83
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)Cc3ccccc3)ccc2n1CC1CC1
InChIKey: LDCFTBDNDBDLHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.56, ALogP 5.01, HBA 4, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CC1
InChIKey: PHOKPCGYGFVDFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 320.46, ALogP 3.54, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)C)n2CC1CC1
InChIKey: RFZKVWNKSQGCSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 306.43, ALogP 3.36, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCCc1nc2cc(S(=O)(=O)CC)ccc2n1CC1CC1
InChIKey: KIAQAEDOVWXNGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.43, ALogP 3.19, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(CC1CC1)n2CC1CC1
InChIKey: FKFONRGSNLDMSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.44, ALogP 3.19, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C1CCC1)n2CC1CC1
InChIKey: BYWVJEKWPQCEED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.44, ALogP 3.51, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C1CCCC1)n2CC1CC1
InChIKey: ZMHPOHOIPMQHEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.47, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C1(C)CC1)n2CC1CC1
InChIKey: FPMXEAYXZRMJIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.44, ALogP 3.29, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C1(C)CCCC1)n2CC1CC1
InChIKey: LURAKQNBAVXOPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 346.5, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(CCC(C)C)n2CC1CC1
InChIKey: IYOZCAVJZKOVCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.49, ALogP 3.83, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2C[C@@H]1CCCO1
InChIKey: NWUDYGOFOPJHIU-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.48, ALogP 3.31, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2C1CC1
InChIKey: PWTNPJBOPPMGOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.43, ALogP 3.46, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCOC(F)(F)F
InChIKey: VCHRFDMGRWTDAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 378.42, ALogP 3.66, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCN(C)C
InChIKey: QLPOXKKPNVNGJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.49, ALogP 2.69, HBA 5, HBD 0, PSA 55.2, QED 0.84
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: QOTAUZLULHXTFX-AWJHAJMOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 684.99, ALogP 6.95, HBA 6, HBD 4, PSA 125.63, QED 0.03
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IHYPHNXBPGENPI-QCUXXTRHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK-293-EBNA cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 703, ALogP 6.16, HBA 7, HBD 5, PSA 145.86, QED 0.03
Compound (SMILES): CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: IBTOYYSZJZHGCM-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.37, ALogP -1.22, HBA 5, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): Nc1nccc(-c2cc(N3CCCCC3)ccc2O)n1
InChIKey: NTCUVHFLLFHPKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1
InChIKey: UBCVFUXJFXLRNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Nc1nccc(-c2cc(N3CCOCC3)ccc2O)n1
InChIKey: ZTODCSAQBQAGAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.31, ALogP 1.27, HBA 6, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Nc1nccc(-c2cc(N3CCS(=O)(=O)CC3)ccc2O)n1
InChIKey: ZKOQFSUEYNBDLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.37, ALogP 0.67, HBA 7, HBD 2, PSA 109.41, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: QDXZWDYPZCHAEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.48, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccn2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: IJSWHNQLDWSLJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.48, ALogP 5.07, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: IDODQHKWMGAIOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 387.44, ALogP 4.67, HBA 4, HBD 2, PSA 84.23, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2nc[nH]n2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: FWRLFZPGWLVACE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 387.44, ALogP 3.8, HBA 4, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccncc2)cc(OC)c1OC
InChIKey: WXLLWGHDZLNQPE-VXLYETTFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.42, ALogP 2.35, HBA 7, HBD 1, PSA 82.04, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: DUVOCEGEGGHSGE-MFKUBSTISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.53, ALogP 4.62, HBA 6, HBD 1, PSA 69.15, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cccc3cccnc23)cc(OC)c1OC
InChIKey: XSKRSQVBIICFSY-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.48, ALogP 3.5, HBA 7, HBD 1, PSA 82.04, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccc3ccccc3n2)cc(OC)c1OC
InChIKey: OKKYMJZFJHIJIJ-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.48, ALogP 3.5, HBA 7, HBD 1, PSA 82.04, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccc([N+](=O)[O-])c3ccccc23)cc(OC)c1OC
InChIKey: WCHBEHPWJODTJE-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.49, ALogP 4.02, HBA 8, HBD 1, PSA 112.29, QED 0.22
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccnc3ccccc23)cc(OC)c1OC
InChIKey: POWXQFSSQRFPIC-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.48, ALogP 3.5, HBA 7, HBD 1, PSA 82.04, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccnc3cc(Cl)ccc23)cc(OC)c1OC
InChIKey: VLFWGQMARNLDQO-BHGWPJFGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.93, ALogP 4.16, HBA 7, HBD 1, PSA 82.04, QED 0.32
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: JLVOGJOWNPAWPS-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.54, ALogP 3.82, HBA 8, HBD 1, PSA 91.27, QED 0.3
Compound (SMILES): COc1ccc(/C=N/NC(=O)COc2cc(C)nc3ccccc23)cc1OC
InChIKey: NADQEGCBYUHYLH-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.42, ALogP 3.09, HBA 6, HBD 1, PSA 82.04, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNc2cc(C)nc3ccccc23)cc1OC
InChIKey: BFHCNDDLLSCHAQ-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.43, ALogP 3.12, HBA 6, HBD 2, PSA 84.84, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIKey: SEOCCLJXJGZJEY-BUVRLJJBSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.51, ALogP 4.19, HBA 6, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(C)c2cc(C)nc3ccccc23)cc(OC)c1OC
InChIKey: WDUGFVQKHGDXMZ-ZMOGYAJESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.49, ALogP 3.16, HBA 7, HBD 1, PSA 85.28, QED 0.44
Compound (SMILES): COc1cc(/C=N/N(C)C(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1OC
InChIKey: XOGNRAFJUFXOFP-ZMOGYAJESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.54, ALogP 4.15, HBA 7, HBD 0, PSA 73.25, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCN)CC(N)=O
InChIKey: HHUIKQJURXWMSL-LBBUGJAGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1019.27
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: VBQLSASKEHXBJS-FLMSMKGQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 891.09, ALogP -4.66, HBA 13, HBD 17, PSA 439.78, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: QMXKJMIXIINRGE-MRNVWEPHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 933.17, ALogP -3.49, HBA 13, HBD 17, PSA 439.78, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCN)CC(N)=O
InChIKey: SDCXYRZNDYSVJO-LBBUGJAGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1019.27
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCN)CC(N)=O
InChIKey: VXKLECAMEVHCPL-NGTAMTFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1033.29
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCN)CC(N)=O
InChIKey: UGCQUVSJVBHJBO-JPRYDEJLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1061.35
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCN)CC(N)=O
InChIKey: SPPLNTAHXLUNSE-NGTAMTFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1033.29
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCN)CC(N)=O
InChIKey: CHPNYRPSTJYMGJ-DUGSHLAESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1047.32
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)O)ccc1N1N=C(C(=O)O)CC1=O
InChIKey: WPBFQWYLRKBVCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 catalytic domain assessed as inhibition of pNPP to p-nitrophenol conversion after 5 mins by spectrophotometry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 298.28, ALogP 0.42, HBA 5, HBD 2, PSA 124.34, QED 0.78
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Serine/Threonine Kinase, PRKCA (PKCα) at 10 µM in the Eurofins-Panlabs enzyme assay (Eurofins_assay_180010)
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1OC
InChIKey: QLUJITNZEOQDMP-YDZHTSKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.51, ALogP 4.19, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1C(F)(F)F
InChIKey: WAISHAGVFMODOL-OPEKNORGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.46, ALogP 4.81, HBA 5, HBD 1, PSA 63.58, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1F
InChIKey: JDGOFKRWKCKLSR-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.45, ALogP 3.93, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1Cl
InChIKey: ZPOHZKBURNLYOC-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.9, ALogP 4.45, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC(F)(F)F
InChIKey: NNSIIJOKWWFNNH-OPEKNORGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.45, ALogP 4.69, HBA 6, HBD 1, PSA 72.81, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC(C)C
InChIKey: LXHOXYJCLDXORY-ZMOGYAJESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 423.54, ALogP 4.58, HBA 6, HBD 1, PSA 72.81, QED 0.33
Compound (SMILES): COc1cc(Cl)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIKey: ZDZGPXIPFIPVAB-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.93, ALogP 4.46, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1cc(Br)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIKey: FVKLGBOQEOEWKC-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.38, ALogP 4.57, HBA 6, HBD 1, PSA 72.81, QED 0.31
Compound (SMILES): COc1cc(F)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIKey: YRIYVPGUXGNKLT-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.47, ALogP 3.94, HBA 6, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)c(Cl)c1OC
InChIKey: ZMBQDXJSHOMTCD-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.93, ALogP 4.46, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)c(Br)c1OC
InChIKey: RIPYYIAPKSYZQN-FOKLQQMPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.38, ALogP 4.57, HBA 6, HBD 1, PSA 72.81, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1OC
InChIKey: ALCFFISRGNWTLW-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A assessed as inhibition of hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.51, ALogP 3.81, HBA 7, HBD 1, PSA 82.04, QED 0.34