lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C.F[B-](F)(F)F
InChIKey: AAPXAUBEBZRKLQ-FZYAHIAHSA-O
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 615.79, ALogP 7.82, HBA 4, HBD 1, PSA 62.88, QED 0.09
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: LNOUZABFZTXHEX-HGBXGJOCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 678.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 742.81, ALogP 7.7, HBA 8, HBD 5, PSA 167.56, QED 0.03
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIKey: NSYWWOIUBTUXFD-HGBXGJOCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 1264.6 nM (pChEMBL 5.900000095367432)
Descriptors: MW 742.81, ALogP 7.7, HBA 8, HBD 5, PSA 167.56, QED 0.03
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VKYSIJWKGXVHKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.33, ALogP 4.51, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: UYWOLUOTIQZQMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.43, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: LSPFRPGGOBZZFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.42, ALogP 2.14, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1)C(F)(F)F
InChIKey: XADIAGJQJVHXBU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.4, ALogP 3.79, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QGEMISSKSNIODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.36, ALogP 2.59, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3oc4ccccc4c3C2)CC1
InChIKey: YKCUNHHFUOCOEH-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 3.3, HBA 4, HBD 1, PSA 86.34, QED 0.87
Compound (SMILES): N#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: XTBBBYLRJBRVPZ-YOQGVNIDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 448.54, ALogP 3.66, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): COc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VBPPTMDMNMVDMW-PSJAQFSKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.6, ALogP 3.67, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1
InChIKey: QNQMLBYWCKPFEB-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 391.48, ALogP 2.43, HBA 4, HBD 2, PSA 101.88, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: COAAWIOBUIHLMS-NXEZZACHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 237.3, ALogP 0.52, HBA 3, HBD 1, PSA 73.2, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1
InChIKey: SNYYREXJNOFZFK-CHWSQXEVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 277.37, ALogP 1.45, HBA 3, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC=CCC1
InChIKey: ZLGBWNSEUWKLBJ-CHWSQXEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.22, HBA 3, HBD 1, PSA 73.2, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: QOUJDAITQNPNTN-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.41, ALogP 2.02, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1
InChIKey: AMBNSCOYCMLIBF-CHWSQXEVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.38, ALogP 0.21, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LNCZYHBVFQTPDF-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.45, ALogP 1.78, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: FLFQFDSLOURIOC-HUUCEWRRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.44, ALogP 2.64, HBA 3, HBD 2, PSA 88.99, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIKey: HGJTURTZFKNELD-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-FVQBIDKESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-NUEKZKHPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: UURLOHJPNABCHM-DRSNIGMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 438.55, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
InChIKey: YOIFKTNHQMFUDH-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 390.49, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(F)cccc4c3C2)CC1
InChIKey: DFWBUMFMCGXLEW-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cc(F)ccc4c3C2)CC1
InChIKey: MIOKYZZTPMKVEG-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cccc(F)c4c3C2)CC1
InChIKey: XHSHPTAZQWFHLY-HUUCEWRRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): Cn1c2c(c3c(F)c(F)ccc31)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2
InChIKey: SUBUSLSTRVSPPW-HUUCEWRRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 440.49, ALogP 3.32, HBA 4, HBD 1, PSA 78.13, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1
InChIKey: XQUAGZLGGXLBJT-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: UKAKUYCJZPXURE-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(C(F)(F)F)cc4c3C2)CC1
InChIKey: DQIAQOULNLHSCO-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: GXGPSYNIHMEZMU-RTBURBONSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 432.57, ALogP 4.15, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
InChIKey: YHSNXFZJLMWETE-UHFFFAOYSA-M
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 481.7, ALogP 7.98, HBA 2, HBD 0, PSA 18.04, QED 0.24
Compound (SMILES): Cc1nccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c12
InChIKey: RRSQKKMTIRLMGU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 6.13, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): Cc1nccc2c3ccc(OCC4CCCCC4)cc3n(CC3CCCCC3)c12
InChIKey: PHTXDKLUFFBKQI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 7.04, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIKey: SEZZOMVRRQGVSJ-UHFFFAOYSA-M
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.61, ALogP 7.07, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CC(CCSCC[C@H](N)C(=O)O)CCC(N)C(=O)O
InChIKey: DIYYUYXXASDSMO-RTBKNWGFSA-N
Target: S-methylmethionine--homocysteine S-methyltransferase BHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2M3
Assay: Competitive inhibition of recombinant human BHMT2 expressed in Escherichia coli BL31(DE3) by Dixon plot method in presence of D,L-homocysteine
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.4, ALogP 0.74, HBA 5, HBD 4, PSA 126.64, QED 0.41
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 251.29, ALogP -1.05, HBA 4, HBD 3, PSA 132.35, QED 0.63
Compound (SMILES): NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEYGZQQLPVXLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 265.32, ALogP -1.37, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NZWMUGOJBSVZKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 279.34, ALogP -1.33, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQMALFLZDMKPSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.47, ALogP -0.25, HBA 6, HBD 4, PSA 178.52, QED 0.51
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WOATTXUAKZAKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 420.49, ALogP -0.57, HBA 6, HBD 4, PSA 178.52, QED 0.47
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFWOWWDUHIFYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.52, ALogP -0.53, HBA 6, HBD 4, PSA 178.52, QED 0.43
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: YKZLIHOGXWATHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.47, ALogP -1.4, HBA 9, HBD 4, PSA 204.3, QED 0.44
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: MBKXCEVYDOUJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.4, ALogP 0.8, HBA 5, HBD 4, PSA 155.66, QED 0.59
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RZWANGNIPXNRBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 553.64, ALogP 0.72, HBA 7, HBD 5, PSA 207.62, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: GFFQNEWZABEFCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.6, ALogP 2.07, HBA 6, HBD 4, PSA 164.53, QED 0.34
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1
InChIKey: KCQSATGYEXNLEM-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
InChIKey: CWTNGAPXMSGUOV-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 467.53, ALogP 0.8, HBA 10, HBD 2, PSA 110.97, QED 0.52
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1
InChIKey: CWTNGAPXMSGUOV-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.53, ALogP 0.8, HBA 10, HBD 2, PSA 110.97, QED 0.52
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
InChIKey: CWTNGAPXMSGUOV-TZIWHRDSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.53, ALogP 0.8, HBA 10, HBD 2, PSA 110.97, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: QULLOTSYPAOTIW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 407.92, ALogP 3.84, HBA 5, HBD 1, PSA 89.02, QED 0.79
Compound (SMILES): CO/N=C1/C=C(C#Cc2ccccn2)CCC1F
InChIKey: JHAYBUSYQMATNA-VKAVYKQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 244.27, ALogP 2.49, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1F
InChIKey: KHPBLEIENWFRAT-SDXDJHTJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 258.3, ALogP 2.8, HBA 3, HBD 0, PSA 34.48, QED 0.57
Compound (SMILES): CCO/N=C1/C=C(C#Cc2ccccn2)CCC1F
InChIKey: OXITTWFVOBVMDI-SDXDJHTJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 258.3, ALogP 2.88, HBA 3, HBD 0, PSA 34.48, QED 0.6
Compound (SMILES): CCO/N=C1\C=C(C#Cc2ccccn2)CCC1F
InChIKey: OXITTWFVOBVMDI-OBGWFSINSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 258.3, ALogP 2.88, HBA 3, HBD 0, PSA 34.48, QED 0.6
Compound (SMILES): CCO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1F
InChIKey: QAYGNQUIWOFEBU-MNDPQUGUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.32, ALogP 3.19, HBA 3, HBD 0, PSA 34.48, QED 0.61
Compound (SMILES): CCO/N=C1\C=C(C#Cc2ccccn2)CCC1[18F]
InChIKey: OXITTWFVOBVMDI-FHOZSBADSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity to mGluR5 receptor in Sprague-Dawley rat brain by beta counting
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 258.3, ALogP 2.88, HBA 3, HBD 0, PSA 34.48, QED 0.6
Compound (SMILES): C=CCn1c(=O)[nH]c2nc3cc(NC(C)=O)ccc3nc2c1=O
InChIKey: DHLLOBRKXGWYCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.3, ALogP 0.78, HBA 6, HBD 2, PSA 109.74, QED 0.55
Compound (SMILES): N#Cc1cnc(N)nc1-c1ccccc1
InChIKey: JYBNISLZUQBVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK 293 cells after 2 hrs by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.21, ALogP 1.6, HBA 4, HBD 1, PSA 75.59, QED 0.75
Compound (SMILES): COCc1cc(C)nc2sc(-c3nc(N)nc(N(C)C)n3)c(N)c12
InChIKey: KWWLCOHVBSVKTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK 293 cells after 2 hrs by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.43, ALogP 1.83, HBA 9, HBD 2, PSA 116.07, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Nc1nn2c(-c3ccco3)nnc2s1
InChIKey: XJNXZELXQVQLKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK 293 cells after 2 hrs by scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 325.35, ALogP 2.63, HBA 7, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(c2ccncc2)CC1)c1ccc(Cl)cc1
InChIKey: JGRCHQARPTVWOY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.43, ALogP 3.83, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: RXIJXXRJSNUVDQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.81, ALogP 3.6, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CN(C)CCN(C)CC(=O)NC1(c2ccc(Cl)cc2)C(=O)Nc2cc(Cl)c(Cl)cc21
InChIKey: CGLGARPXJYLEAR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.8, ALogP 3.45, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CC1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: HDDJOFHRBWQZEY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 466.8, ALogP 4.69, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: FOCFHCJIDLTWDC-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIKey: UVEJEVSQFOAZAP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.34, ALogP 2.55, HBA 4, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3c(Cl)cc(Cl)cc32)CC1
InChIKey: CZACEVZRMSZQOU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)c(Cl)c32)CC1
InChIKey: KLDMOOVVYDNXBQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 502.23, ALogP 3.86, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIKey: GYCGPXMDDMVYNV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: QWXCJLADFZSOQG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: PFYGSUBSNLSOEM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.23, ALogP 3.86, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): COc1ccc(C2(NC(=O)CN3CCN(C)CC3)C(=O)Nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: SMYCJCXAHOQUNI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.37, ALogP 2.56, HBA 5, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): Cc1cc2c(cc1Cl)C(NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2
InChIKey: SHOFKFMTIQSOJI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): COc1ccc(C2(NC(=O)CN3CCN(C)CC3)C(=O)Nc3cc(Cl)c(C)cc32)cc1
InChIKey: AWHFSCLBUGXRCU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.95, ALogP 2.22, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cc1cc(CN[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)no1
InChIKey: AUFMYEUEIABOLU-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.48, ALogP 3.07, HBA 6, HBD 3, PSA 112.91, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1c[nH]cn1
InChIKey: YDNREWDUBHJQBI-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.47, ALogP 2.5, HBA 5, HBD 4, PSA 115.56, QED 0.35
Compound (SMILES): Cn1ccc(CN[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)n1
InChIKey: DFRFWWCRZDSUDF-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.5, ALogP 2.51, HBA 6, HBD 3, PSA 104.7, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ccccn1
InChIKey: KSSZQVWXWHOPPO-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.49, ALogP 3.17, HBA 5, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ncccn1
InChIKey: ZERFEIDNIKKQCG-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.48, ALogP 2.57, HBA 6, HBD 3, PSA 112.66, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCCc1ccccn1
InChIKey: DWRDAUZMBBZNJN-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.52, ALogP 3.21, HBA 5, HBD 3, PSA 99.77, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCC1CCS(=O)(=O)CC1
InChIKey: USBALAMAYDUKND-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.59, ALogP 2.4, HBA 6, HBD 3, PSA 121.02, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC[C@H]1CCCO1
InChIKey: YDALGPHHOMGOGC-RTWAWAEBSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.5, ALogP 2.76, HBA 5, HBD 3, PSA 96.11, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCCC1CCOCC1
InChIKey: FGYBNLZPMWKPLW-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.55, ALogP 3.39, HBA 5, HBD 3, PSA 96.11, QED 0.47
Compound (SMILES): O=C1CC[C@H](CN[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)N1
InChIKey: BNZPVFLWMDGDAP-UXHICEINSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.5, ALogP 1.85, HBA 5, HBD 4, PSA 115.98, QED 0.43
Compound (SMILES): C[C@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1
InChIKey: VEVPAKZDMBBUDM-MBSDFSHPSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.52, ALogP 3.73, HBA 5, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): C[C@@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1
InChIKey: VEVPAKZDMBBUDM-JPYJTQIMSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.52, ALogP 3.73, HBA 5, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CCC(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1
InChIKey: CMNAHEBAHXWERL-GITCGBDTSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.55, ALogP 4.12, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): CC(C)(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1
InChIKey: IHSHPPXPMICYCP-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 453.55, ALogP 3.91, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1
InChIKey: QQQMLGGCBKAPKW-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in HEK293 cells by inositol phosphate accumulation assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.53, ALogP 3.66, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ncccn2)CC1
InChIKey: WJWWGOFGWOKXSL-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 452.52, ALogP 3.06, HBA 6, HBD 3, PSA 112.66, QED 0.38
Compound (SMILES): Cc1nc(C2(N[C@@H](Cc3ccccc3)C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)CC2)cs1
InChIKey: AULGPOMNVKYHNM-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.59, ALogP 4.03, HBA 6, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O
InChIKey: HMKFDOZNUOXRMB-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 509.57, ALogP 3.22, HBA 7, HBD 3, PSA 126.21, QED 0.3
Compound (SMILES): CN(C)CCn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O
InChIKey: CFUQJRQSRBNLSO-SANMLTNESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.65, ALogP 3.7, HBA 7, HBD 2, PSA 92.15, QED 0.31
Compound (SMILES): COc1ncc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1
InChIKey: IBYCTVAMYWOPHB-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.56, ALogP 4.38, HBA 6, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: GBRGXFKSEDHMJX-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.54, ALogP 3.4, HBA 8, HBD 2, PSA 92.69, QED 0.45
Compound (SMILES): CNc1cc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)s2)ccn1
InChIKey: BQOUXRFZMULETF-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Partial agonist activity at mouse GPR142 expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.58, ALogP 3.44, HBA 9, HBD 3, PSA 104.72, QED 0.36
Compound (SMILES): Cn1cncc1-c1nnc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)s1
InChIKey: ALDSBCKBDPTGFE-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.54, ALogP 2.73, HBA 9, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2cncs2)s1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: JOSQCIRAOBHESO-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.57, ALogP 3.46, HBA 9, HBD 2, PSA 92.69, QED 0.45
Compound (SMILES): O=C(c1cc2cccnn2c1-c1cccc(C(F)(F)F)c1)N1CCC[C@H]1CO
InChIKey: IJXFEBPMLCJUBE-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.38, ALogP 3.62, HBA 4, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): O=C(Cc1cc2cccnn2c1-c1cccc(C(F)(F)F)c1)N1CCC[C@@H]1CO
InChIKey: VFCNGSOOYNHGME-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.4, ALogP 3.55, HBA 4, HBD 1, PSA 57.84, QED 0.73
Compound (SMILES): CCN(CCO)C(=O)c1cc2c(C)ccnn2c1-c1cccc(C(F)(F)F)c1
InChIKey: KKFQSUREMXRUKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.39, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.72
Compound (SMILES): CCCN(CCO)C(=O)c1cc2ccccn2c1-c1ccccc1
InChIKey: QXDURZPZWNPAIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 44.95, QED 0.76
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(C)c1
InChIKey: ZRNLHFNNDAUNMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.41, ALogP 3.37, HBA 3, HBD 1, PSA 44.95, QED 0.78
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(OC)c1
InChIKey: NXWPSNJCNAFOBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(OC)n1
InChIKey: PITYPMPLEOAHRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 339.4, ALogP 2.46, HBA 5, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(C(F)(F)F)n1
InChIKey: BUQZZMPYKSSLSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.37, ALogP 3.47, HBA 4, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): COc1cccc(-c2c(C(=O)N3CCCCC3CO)cc3ccccn23)c1
InChIKey: CORFFCKGBFFQAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.45, ALogP 3.6, HBA 4, HBD 1, PSA 54.18, QED 0.77