lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: VVFSHDNEZQCOTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): COc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: SAJFXZZEHBROCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Fc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: FIZHFFJIUODSTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.4, ALogP 3.31, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Fc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: CCFWUPAHXYPJFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 300.4, ALogP 3.31, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: UKYFWIJBZBSYQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: XYEDCHJYYOEJSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: YPCWKTBFKHGTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: JBIJCNNEAVZTJP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.46, ALogP 1.5, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PXRGAWZIQZMHTH-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.47, ALogP 2.22, HBA 6, HBD 4, PSA 95.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XPBIIANBNARGIV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.93, ALogP 2.74, HBA 6, HBD 4, PSA 95.08, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cc(F)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UTFVDMCHZXTLTA-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 445.46, ALogP 2.36, HBA 6, HBD 4, PSA 95.08, QED 0.48
Compound (SMILES): CC(C)(C)C(O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21
InChIKey: XAIYXEPUHDXXQO-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 323.44, ALogP 3.38, HBA 4, HBD 2, PSA 53.94, QED 0.76
Compound (SMILES): COc1cc(C(Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc(OC)c1OC
InChIKey: PKONGJVFAYPTNC-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.52, ALogP 5.18, HBA 7, HBD 2, PSA 85.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1
InChIKey: BTDMQZFFGFYHED-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.51, ALogP 3.64, HBA 5, HBD 4, PSA 88.41, QED 0.4
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CCC3COCCC32)C1
InChIKey: PHDISVGKDQNAFO-UXUZRQAQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 494.6, ALogP 4.05, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BSHRHPDLDQVXJW-FFHOAYQKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 512.62, ALogP 3.68, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: MRJZQHBWCLENCQ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 513.61, ALogP 3.07, HBA 7, HBD 0, PSA 71.03, QED 0.58
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: CPYOSEQZRMESCN-LXUBISQBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 509.62, ALogP 3.74, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild type androgen receptor by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild type androgen receptor by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild type androgen receptor by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(C(F)(F)F)ccc2o1
InChIKey: MVNJVJRMGOAALM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.14, ALogP 3.15, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=C(O)c1cc2cc(OC(F)(F)F)ccc2o1
InChIKey: FFRXHZJRPILGIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 246.14, ALogP 3.03, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=C(O)c1cc2cc(-c3cnccn3)ccc2o1
InChIKey: MDRHYHJEIMLSOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 240.22, ALogP 2.59, HBA 4, HBD 1, PSA 76.22, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc3oc(C(=O)O)cc3c2)cn1
InChIKey: YVLOAUNTFMOROX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 242.23, ALogP 2.53, HBA 4, HBD 1, PSA 68.26, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NCC4CCNCC4)n3)ccc2o1
InChIKey: HNIFOTFIRDDPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.39, ALogP 3, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): O=C(O)c1cc2cc(-c3cnn(C4CCNCC4)c3)ccc2o1
InChIKey: ABHFIRYPSLUDGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.34, ALogP 2.92, HBA 5, HBD 2, PSA 80.29, QED 0.78
Compound (SMILES): NCCCCNc1ccnc(-c2ccc3oc(C(=O)O)cc3c2)n1
InChIKey: PSGCMJOKDUMRJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.36, ALogP 2.74, HBA 6, HBD 3, PSA 114.27, QED 0.57
Compound (SMILES): NCCCCNc1nccc(-c2ccc3oc(C(=O)O)cc3c2)n1
InChIKey: FXFHRANPUZFDHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.36, ALogP 2.74, HBA 6, HBD 3, PSA 114.27, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: SEAHTYRLTWEUCM-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.39, ALogP 3.27, HBA 6, HBD 3, PSA 114.27, QED 0.66
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: SEAHTYRLTWEUCM-OKILXGFUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.39, ALogP 3.27, HBA 6, HBD 3, PSA 114.27, QED 0.66
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2o1
InChIKey: PWLTUXUDBOARFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.37, ALogP 2.75, HBA 6, HBD 3, PSA 100.28, QED 0.67
Compound (SMILES): NC[C@H]1CC[C@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: GQGBNSOWWUUWLC-NNUKFRKNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.42, ALogP 3.52, HBA 6, HBD 3, PSA 114.27, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NC4CNC4)n3)ccc2o1
InChIKey: LRSMQMIQOQCOJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.31, ALogP 1.97, HBA 6, HBD 3, PSA 100.28, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1
InChIKey: FKXULRCNBDSLOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.2, ALogP 3.27, HBA 4, HBD 2, PSA 71.7, QED 0.88
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCc3ccncc3)c2o1
InChIKey: HKACSLIIJAPJHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.15, ALogP 3.87, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC3CCCNC3)c2o1
InChIKey: DBDYEQWRFONQEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.2, ALogP 3.27, HBA 4, HBD 2, PSA 71.7, QED 0.88
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1
InChIKey: SIJKOQWJVVMYBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.23, ALogP 3.66, HBA 4, HBD 2, PSA 71.7, QED 0.84
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCCc3ccncc3)c2o1
InChIKey: JXSSCPMIHVAWFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.18, ALogP 3.91, HBA 4, HBD 1, PSA 72.56, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCCC3CCNCC3)c2o1
InChIKey: JAXWDNNZTVFOMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.24, ALogP 3.7, HBA 4, HBD 3, PSA 74.5, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NC(=O)C3CCNCC3)c2o1
InChIKey: PNOFQFZFLHUHOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.2, ALogP 2.83, HBA 4, HBD 3, PSA 91.57, QED 0.78
Compound (SMILES): O=C(CC1CCNCC1)Nc1cc(Br)cc2cc(C(=O)O)oc12
InChIKey: RYSQBFTZOVSXES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.23, ALogP 3.22, HBA 4, HBD 3, PSA 91.57, QED 0.76
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC(=O)N3CCNCC3)c2o1
InChIKey: UUMWILYFWAHJMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.2, ALogP 1.7, HBA 5, HBD 2, PSA 92.01, QED 0.84
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(C(=O)NC3CCNCC3)c2o1
InChIKey: PNUBPTASESEHNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.2, ALogP 2.38, HBA 4, HBD 3, PSA 91.57, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(C(=O)NCC3CCNCC3)c2o1
InChIKey: JQSPCDBDHCGFCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.23, ALogP 2.62, HBA 4, HBD 3, PSA 91.57, QED 0.76
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(N[C@H]3CC[C@@H](O)CC3)c2o1
InChIKey: IQNDSBJQOZFMDJ-PHIMTYICSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.2, ALogP 3.61, HBA 4, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(N[C@H]3CC[C@H](O)CC3)c2o1
InChIKey: IQNDSBJQOZFMDJ-XYPYZODXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.2, ALogP 3.61, HBA 4, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: FITGQXXEPJPWLF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.42, ALogP 3.5, HBA 6, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1
InChIKey: XTYJTWDKCXQHQB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.42, ALogP 2.48, HBA 6, HBD 1, PSA 98.56, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: WZMCVDMGMCYQSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.86, ALogP 3.27, HBA 5, HBD 1, PSA 74.77, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIKey: GRZXLXQVIXOIEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.31, ALogP 3.37, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1
InChIKey: CRYDEPLIIAKPPE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.41, ALogP 2.61, HBA 5, HBD 1, PSA 74.77, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: UACJERAJDGURMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.35, ALogP 3.33, HBA 4, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: RWHIOKKBFATIMJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 360.8, ALogP 2.79, HBA 4, HBD 2, PSA 85.77, QED 0.88
Compound (SMILES): COC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: POIOEIBYUSYSJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.83, ALogP 2.88, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CC(C)OC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: GRTJBPVVZIHTLQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.88, ALogP 3.65, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2F)c1C1CC1.[Na+]
InChIKey: KPTUWLOLIYSNTA-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.54, ALogP 3.61, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): C=CCn1c(=N)n(CC(O)C(C)(C)C)c2ccccc21
InChIKey: UPCOAWBOZPGUJV-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 273.38, ALogP 2.52, HBA 4, HBD 2, PSA 53.94, QED 0.83
Compound (SMILES): N=c1n(CC(=O)O)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LORVIWVYWGVRNT-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.76, ALogP 2.71, HBA 4, HBD 2, PSA 71.01, QED 0.78
Compound (SMILES): N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1cccs1
InChIKey: FUSMUZNHMXYEGC-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.46, ALogP 3.77, HBA 5, HBD 2, PSA 53.94, QED 0.57
Compound (SMILES): COc1ccc(C(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc1
InChIKey: DQPOOMSMHTYJMJ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.46, ALogP 3.71, HBA 5, HBD 2, PSA 63.17, QED 0.54
Compound (SMILES): CCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JQQPUCSQHBYBDZ-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 483.54, ALogP 3.16, HBA 6, HBD 4, PSA 124.68, QED 0.31
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: CVVPFHBMRMDFKG-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.51, ALogP 2.9, HBA 6, HBD 4, PSA 124.68, QED 0.34
Compound (SMILES): CCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: APNFJNIBDGYJGG-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.57, ALogP 3.55, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: XHEKCNBEDDIDLT-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.57, ALogP 3.72, HBA 6, HBD 4, PSA 124.68, QED 0.3
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccccc2)c1C1CC1.[Na+]
InChIKey: GXIJWANQVFXMBX-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.55, ALogP 3.47, HBA 6, HBD 4, PSA 124.68, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIKey: QNQJFEFILFJSFE-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.58, ALogP 3.78, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c1.[Na+]
InChIKey: PGGAVZGAJUGZJM-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 509.58, ALogP 3.78, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C1CC1.[Na+]
InChIKey: UWSHQAJRRBLUTQ-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 509.58, ALogP 3.78, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIKey: DEQZHJIRXIBITE-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.58, ALogP 3.48, HBA 7, HBD 4, PSA 133.91, QED 0.27
Compound (SMILES): COc1cccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c1.[Na+]
InChIKey: ZHTDWRNIUCSRJT-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.58, ALogP 3.48, HBA 7, HBD 4, PSA 133.91, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C1CC1.[Na+]
InChIKey: QLVLSVATFMKSSI-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525.58, ALogP 3.48, HBA 7, HBD 4, PSA 133.91, QED 0.27
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccc(F)cc2)c1C1CC1.[Na+]
InChIKey: GVVVIERIPITBIW-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 513.54, ALogP 3.61, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(F)c2)c1C1CC1.[Na+]
InChIKey: GQBBFWBKVSQZFY-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.54, ALogP 3.61, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccc(F)c(F)c2)c1C1CC1.[Na+]
InChIKey: HVZMMDQCOJPJSX-GZJHNZOKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.53, ALogP 3.75, HBA 6, HBD 4, PSA 124.68, QED 0.28
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C1CC1.[Na+]
InChIKey: CYZUSKFGUFQIIP-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.53, ALogP 3.75, HBA 6, HBD 4, PSA 124.68, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1F.[Na+]
InChIKey: KEKYIVNJINNCCV-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 527.57, ALogP 3.92, HBA 6, HBD 4, PSA 124.68, QED 0.28
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1F.[Na+]
InChIKey: CWNDDZSNHWQTRP-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 543.57, ALogP 3.62, HBA 7, HBD 4, PSA 133.91, QED 0.26
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIKey: RTBWDRHLIPWRQI-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 538.58, ALogP 2.57, HBA 7, HBD 5, PSA 167.77, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
InChIKey: PCVUCTKISMGTFL-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 602.69, ALogP 2.72, HBA 8, HBD 4, PSA 162.06, QED 0.22
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: GAAFVUXDDNGWFO-SPHCQZIESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: OPXCVQLQSGYEGM-QUFILJBYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: CHFJPWYYMLQDHW-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: PQCCUNFEYSQFHJ-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
InChIKey: WUEQPQSUWDSVRO-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YLVNAYQFRWZYPH-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.57, ALogP 2.13, HBA 8, HBD 1, PSA 92.71, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: LRQMIWXNBZECDM-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncc(C(F)(F)F)s3)CC2)(C(C)C)C1
InChIKey: DFPBFLZCGLADSJ-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 504.62, ALogP 3.4, HBA 7, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)(C(C)C)C1
InChIKey: FUWQOIIUPIVWPW-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 504.62, ALogP 3.4, HBA 7, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)ns3)CC2)(C(C)C)C1
InChIKey: GBWPQTQWSOSZFX-WOYCLPQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.61, ALogP 2.79, HBA 8, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-APDHKMKFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-FFHOAYQKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: RJYBDEJWDSFJHQ-KLYITFQCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 496.62, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: CFFHQGYBIQAXID-OFNKIYASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 468.56, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1
InChIKey: PZWALEZJXWWGIX-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 484.56, ALogP 2.68, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): COc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1
InChIKey: MIPRKJUEDRDLKR-YBFXNURJSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 7.11, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): COc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(OC)c(CC=C(C)C)c(O)c3c(=O)c2c1
InChIKey: FDMSKCVKBGEPPW-UDWIEESQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.61, ALogP 7.41, HBA 5, HBD 1, PSA 68.9, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(OC(=O)c4ccccc4)ccc3oc12
InChIKey: GUXNTXIZDITJQS-HZHRSRAPSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.67, ALogP 8.32, HBA 6, HBD 2, PSA 96.97, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FZKFOUPDFQAVGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.44, ALogP 4.82, HBA 6, HBD 1, PSA 98.59, QED 0.47