lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)C1CCCCC1
InChIKey: QUZMUUYXVGRROL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.36, ALogP 3.94, HBA 5, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): O=C(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)C1CCC1
InChIKey: OSVQYJBSSATJGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.31, ALogP 3.16, HBA 5, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): O=S(=O)(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)c1ccccc1
InChIKey: GYKPBXNKYPWCBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 403.37, ALogP 3.22, HBA 6, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: PZUCDXDZRRTQPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.33, ALogP 2.19, HBA 6, HBD 2, PSA 109.86, QED 0.73
Compound (SMILES): CC(C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: AIMLQKVGYXQMSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.29, ALogP 3.24, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIKey: TXTACKFATXRSQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.43, ALogP 2.26, HBA 7, HBD 2, PSA 113.1, QED 0.65
Compound (SMILES): FC(F)(F)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: QJINYNWZQZSLNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: XYHVXWDEDMXFCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: YUPDBYJLMLOBGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.18, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: PGUHNDPJPRZDDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): FC(F)(F)Oc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: FIEXWRMGYIWGGL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): FC(F)(F)Oc1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: VVOXXCLEAJWRCU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.18, ALogP 4.48, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): COc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1OC
InChIKey: LFOAPLOFQDYYMZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 380.24, ALogP 3.6, HBA 7, HBD 1, PSA 74.09, QED 0.7
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2cccc3c2OCO3)c1Cl
InChIKey: NTPPZWMVQOXFIK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 364.19, ALogP 3.31, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): Clc1cccc(-n2nnnc2NCc2cccc3c2CCO3)c1Cl
InChIKey: COWJWDIQKWETQH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.22, ALogP 3.52, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): Cc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1C
InChIKey: VWGCEWAAKULBFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.24, ALogP 4.2, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1F
InChIKey: OTEKITPNFHRZGC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.16, ALogP 3.86, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1ccc(F)c(CNc2nnnn2-c2cccc(Cl)c2Cl)c1
InChIKey: YVDXERQURHZNKW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.16, ALogP 3.86, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Fc1ccc(Cl)cc1CNc1nnnn1-c1cccc(Cl)c1Cl
InChIKey: AHRNIFSVDCZWAR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.62, ALogP 4.37, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1ccc(F)c(CNc2nnnn2-c2cccc(Cl)c2Cl)c1Cl
InChIKey: HSUGNIHXEJYCDX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.61, ALogP 4.51, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Clc1cccc(-n2nnnc2N[C@@H]2CCc3ccccc32)c1Cl
InChIKey: KOYDWMDBDUGTDQ-CYBMUJFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.22, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Clc1cccc(-n2nnnc2N[C@H]2CCc3ccccc32)c1Cl
InChIKey: KOYDWMDBDUGTDQ-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 346.22, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Clc1cccc(-n2nnnc2NC2COc3ccccc32)c1Cl
InChIKey: CXQYQQWAWYAFEE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.19, ALogP 3.51, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CC(C)(Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: PQQCLWDFTVBTBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.24, ALogP 4.32, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): C[C@H](Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: SMYQFPQUGLKPLF-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.21, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): C[C@@H](Nc1nnnn1-c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: SMYQFPQUGLKPLF-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.21, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)c1nnnn1-c1cccc(Cl)c1Cl
InChIKey: AADDZOJHWIKRHN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 334.21, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COC(=O)c1cccc(CN)c1
InChIKey: OWBKDJSKHXGOJY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 165.19, ALogP 0.93, HBA 3, HBD 1, PSA 52.32, QED 0.66
Compound (SMILES): Nc1cccc(-c2cccnc2)c1
InChIKey: YTJQJGKMRLQBJP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 170.22, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: XQPBZIITFQHIDI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 193.64, ALogP 2.31, HBA 2, HBD 2, PSA 54.7, QED 0.73
Compound (SMILES): Cn1c(S)nnc1C(F)(F)F
InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 232000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 183.16, ALogP 1.12, HBA 4, HBD 1, PSA 30.71, QED 0.61
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIKey: KKAKZTLYKANGNB-LEOMRAHMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 412.49, ALogP 4.06, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2CC3CC2N(C(=O)OC(C)(C)C)C3)c1C
InChIKey: QOLHUCVLXVPCQL-HTWSVDAQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.49, ALogP 4.06, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIKey: KKAKZTLYKANGNB-HTWSVDAQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 412.49, ALogP 4.06, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2CC3CC2N(C(=O)OC(C)(C)C)C3)c1C
InChIKey: QOLHUCVLXVPCQL-LEOMRAHMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 4.06, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIKey: MKNCGRCCAUELJE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.49, ALogP 3.2, HBA 8, HBD 0, PSA 107.92, QED 0.66
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: XKDBKVQGKLXZNJ-IPPRFSLISA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 780.01, ALogP 1.33, HBA 15, HBD 7, PSA 217.3, QED 0.16
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RFKAUOGLAMBBCJ-IIIUCYNOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 794.03, ALogP 1.72, HBA 15, HBD 7, PSA 217.3, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: BELMMAAWNYFCGF-AQBNEDITSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Antagonist activity at MLNR (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 755.99, ALogP 4.53, HBA 13, HBD 2, PSA 151.68, QED 0.32
Compound (SMILES): CC(CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: BIWWSRSPBBUSCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.38, ALogP 2.27, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): O=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIKey: RSNJGADWQQUYPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.39, ALogP 2.41, HBA 7, HBD 2, PSA 109.86, QED 0.7
Compound (SMILES): CS(=O)(=O)CCNc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: GGGSWPHAACVPQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 369.35, ALogP 1.88, HBA 7, HBD 2, PSA 109.86, QED 0.68
Compound (SMILES): CC(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1
InChIKey: ZFUUCXNBMNENRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.38, ALogP 2.85, HBA 6, HBD 2, PSA 96.03, QED 0.71
Compound (SMILES): O=S1(=O)CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)C1
InChIKey: ZQRQQGXMLHABMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.36, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.71
Compound (SMILES): Cc1c2c(n3c1CCCN[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: AMMUHMDXLREFIJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 3, PSA 89.15, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: SDXMDTNGMSSCPZ-RDJZCZTQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.63, ALogP 2.96, HBA 6, HBD 3, PSA 123.45, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCCNC(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: SRLFTYLZJAKYNU-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 422.53, ALogP 2.9, HBA 5, HBD 3, PSA 106.22, QED 0.66
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(O)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: PFZMZPXWQVAMES-FZBAJKBMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 446.53, ALogP 2.12, HBA 8, HBD 1, PSA 114.74, QED 0.72
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(F)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: JEMAKXAATWANMD-HLVPYZJISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 3.1, HBA 7, HBD 0, PSA 94.51, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(=O)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: ZRWVDOFTLFTAOJ-HLLBOEOZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.51, ALogP 2.33, HBA 8, HBD 0, PSA 111.58, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC(F)(F)[C@@H](C2)N3S(=O)(=O)C2CC2)c1C
InChIKey: WODKVVOVQOIBPY-RVKKMQEKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.51, ALogP 3.39, HBA 7, HBD 0, PSA 94.51, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: RYHZIAYZFQPDIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 5.42, HBA 6, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccccc4F)nc3c2)ccn1
InChIKey: NHCJCHFTBCCHIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.36, ALogP 4.26, HBA 6, HBD 2, PSA 89.28, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccccc4Cl)nc3c2)ccn1
InChIKey: NOGSYGYUFQNRTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): CCc1ccccc1Nc1nc2cc(Oc3ccnc(C(=O)NC)c3)ccc2o1
InChIKey: ABLGFYHLIBGFKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.28, QED 0.5
Compound (SMILES): CC(=O)NC(CSCC1=CC=C2C=Cc3cccc4c3C2C1=CC4)C(=O)O
InChIKey: YSISPQXLVACETJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human Oat1 expressed in HEK293 cells
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.48, ALogP 3.47, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1cccc([C@@H]2O[C@@H](CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: WRADIXPKOCXFKO-MBSDFSHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.91, ALogP 5.77, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: WRADIXPKOCXFKO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.91, ALogP 5.77, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: WRADIXPKOCXFKO-WZONZLPQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.91, ALogP 5.77, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: YFAKJQUXFPONEV-UKPISFLSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 527.02, ALogP 5.28, HBA 7, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: YQGPZWOFUCOMGM-AYWVHJORSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 583.08, ALogP 6.4, HBA 7, HBD 1, PSA 111.33, QED 0.32
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)CC3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC
InChIKey: HSHHDCPKQVEASM-QDPGVEIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 569.05, ALogP 6.01, HBA 7, HBD 1, PSA 111.33, QED 0.37
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@]2(O)C1)C1CC1
InChIKey: XDAUFESNWZKCLQ-YKAGIRRDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534, ALogP 3.05, HBA 6, HBD 2, PSA 109.77, QED 0.61
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccc(F)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: YCMZIWKNBMLCBK-IRXDYDNUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.51, ALogP 4.59, HBA 6, HBD 2, PSA 106.98, QED 0.41
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: DODZTVCFOJPFBJ-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.54, ALogP 4.46, HBA 7, HBD 2, PSA 116.21, QED 0.38
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HWRHBCYTRFVQSX-HOTGVXAUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.5, ALogP 4.73, HBA 6, HBD 2, PSA 106.98, QED 0.39
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccc(Cl)o2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: FACGWLUZFFYALO-GJZGRUSLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.92, ALogP 4.7, HBA 7, HBD 2, PSA 120.12, QED 0.4
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)CC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: XYTCRVIXTVTNCT-IRXDYDNUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.54, ALogP 4.79, HBA 6, HBD 2, PSA 106.98, QED 0.5
Compound (SMILES): COCC(C)(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: SHTYDTYFAPHKKU-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.85, HBA 6, HBD 2, PSA 106.98, QED 0.41
Compound (SMILES): C[C@@H](Cc1ccccc1)Oc1cc(OC2CCOCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: LDRGMEYHFOYXHZ-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.6, HBA 6, HBD 2, PSA 106.98, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(OC[C@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: LLYXTCIGDZEJAK-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.52, ALogP 4.63, HBA 6, HBD 2, PSA 106.98, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(OCC(F)(F)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PPIYZEGVMJHCLQ-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.47, ALogP 4.62, HBA 6, HBD 2, PSA 106.98, QED 0.41
Compound (SMILES): CC(C)Oc1cc(OC2Cc3ccccc3C2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: CLKAPSFVJWYURR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.48, ALogP 4.37, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Oc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: MIIWULADOLVWHB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.41, ALogP 4.61, HBA 5, HBD 2, PSA 97.75, QED 0.61
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OAHXKGMOXATJDV-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.44, ALogP 4.24, HBA 6, HBD 2, PSA 106.98, QED 0.53
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cccc(OC)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: NHKYIRPUHQGSKF-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.46, ALogP 4.25, HBA 7, HBD 2, PSA 116.21, QED 0.47
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(OC)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ZMYYUFQYPUGZNJ-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.46, ALogP 4.25, HBA 7, HBD 2, PSA 116.21, QED 0.47
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cccc(Cl)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: CFDAWJAORVZEEH-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.88, ALogP 4.89, HBA 6, HBD 2, PSA 106.98, QED 0.47
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: QQLRSGYTKYKGIH-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.88, ALogP 4.89, HBA 6, HBD 2, PSA 106.98, QED 0.47
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cccc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: IHKHATFYPMKUPF-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.43, ALogP 4.38, HBA 6, HBD 2, PSA 106.98, QED 0.51
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cccc(N(C)C)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HJUNGMOWPIALNY-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.51, ALogP 4.3, HBA 7, HBD 2, PSA 110.22, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RRKOUBJQZMTEAU-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.53, ALogP 3.64, HBA 8, HBD 2, PSA 141.12, QED 0.43
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ONHAZCJPHPIFHW-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.42, ALogP 4.52, HBA 6, HBD 2, PSA 106.98, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-CRAIPNDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UPZGABGQGJFIDG-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 448.54, ALogP 4.69, HBA 3, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: YQQWBAZTWWZARI-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.42, ALogP 3.49, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CN(C(=O)c1cccc2ccccc12)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: BZWCISCHRZMKIS-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 4.51, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(F)(F)F)c4)nc3c2)ccn1
InChIKey: QZMDJVOYYLADMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.37, ALogP 5.14, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(C(C)C)c4)nc3c2)ccn1
InChIKey: WUCCZYGBRBDZJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 5.24, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: MZCRQBOVCGGSLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.27, ALogP 4.88, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1
InChIKey: CWVHILKBNYAQET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.28, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIKey: UOVSBWXWZCZFCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.45, ALogP 5.24, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1
InChIKey: GXPOEXFHJJEOLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.48, ALogP 5.46, HBA 6, HBD 2, PSA 89.28, QED 0.4
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIKey: ZNYMPMILEBRLNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.37, ALogP 5.02, HBA 7, HBD 2, PSA 98.51, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Oc5ccccc5)cc4)nc3c2)ccn1
InChIKey: VYXMPMYLFYWYHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.47, ALogP 5.91, HBA 7, HBD 2, PSA 98.51, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(N(C)C)cc4)nc3c2)ccn1
InChIKey: MURQPNDHLVKSNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.44, ALogP 4.18, HBA 7, HBD 2, PSA 92.52, QED 0.5
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1
InChIKey: ZWGXLMYFYRQJBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.55, ALogP 4.26, HBA 8, HBD 2, PSA 95.76, QED 0.41
Compound (SMILES): CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)c1
InChIKey: OCLUDSMFDMYTMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.43, ALogP 4.98, HBA 6, HBD 2, PSA 103.27, QED 0.48
Compound (SMILES): CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3o2)c1
InChIKey: FZNVJIJNWWXKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 4.94, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: DEMQDHKKFPZYCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.55, ALogP 5.88, HBA 6, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: LIFNMRKOLKQQQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.89, ALogP 5.24, HBA 6, HBD 2, PSA 76.14, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: ZRRFUDDSSHZCBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.34, ALogP 5.35, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C)cc4)nc3c2)ccn1
InChIKey: OQHDANFEHJZHFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.47, ALogP 4.9, HBA 6, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3s2)cc1
InChIKey: CQOHDVMSNLIHFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.55, ALogP 5.93, HBA 6, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIKey: RMQLQVJFCNMQCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.52, ALogP 5.71, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIKey: IVYBKMZAFJOZDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.44, ALogP 5.49, HBA 7, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1
InChIKey: PFBMPRTYJZBTQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.52, ALogP 5.62, HBA 6, HBD 2, PSA 90.13, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: UZONSGZZWFYFQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.47, ALogP 5.05, HBA 8, HBD 2, PSA 88.61, QED 0.32