lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1
InChIKey: FVMMVZHSSSPYPF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 3.18, HBA 5, HBD 1, PSA 85.19, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl
InChIKey: VPCGBNNYQVEART-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.07, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C(C)C)c3c2)c1F
InChIKey: RCKWQCCQHFIHLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.47, ALogP 3.76, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1F
InChIKey: WPGXVESWBBSADZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.46, ALogP 3.52, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl
InChIKey: LXVAPYWXHVUSHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.91, ALogP 4.03, HBA 5, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl
InChIKey: ARKJYDQWCPNMLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.94, ALogP 4.28, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): O=C(Nc1cnc2[nH]nc(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIKey: VTGGMWJPSUGDEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.9, ALogP 3.98, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1
InChIKey: AISVTQYDRIQDKU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.8, ALogP 3.03, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccncc3)ccc2N1
InChIKey: FUNIHFPIMHDBBB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.34, ALogP 1.77, HBA 4, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2N1
InChIKey: DWLBYLGNERHAIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.34, ALogP 1.77, HBA 4, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: AEYRWLQXGYDIOE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 332.38, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: IZMRNRGXIQXSKA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.38, ALogP 2.38, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccccc4)c3)ccc2N1
InChIKey: WVMOGAPSTDCYRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.45, ALogP 4.04, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2N1
InChIKey: JPRSMOUDRVVIHR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.39, ALogP 2.14, HBA 5, HBD 2, PSA 93.73, QED 0.87
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIKey: WQRPZEZBGHLTAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 370.35, ALogP 3.39, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc2N1
InChIKey: DVUSSGILUNAHHB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.42, ALogP 3.53, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc2N1
InChIKey: MCBUEUBZDFIPJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.4, ALogP 2.92, HBA 4, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCC4)ccc2N1
InChIKey: RUDXZIAREBEGED-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.42, ALogP 2.86, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl
InChIKey: NRHQXXODPRXAER-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.83, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1
InChIKey: WDMSYXZEYIVUAV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 23085.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.25, ALogP 3.68, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1Cl
InChIKey: GTFOCOKDGPLBEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 350.83, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F
InChIKey: YBQWWIYDCVJQAW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 334.37, ALogP 2.82, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2N1
InChIKey: ZOFGHOPZDDJVFA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.79, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1F
InChIKey: LPVLUUBCUWKBJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.37, ALogP 2.82, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2-c2ccccc2)NC(=O)CO3)cc1C
InChIKey: LFKHSAHGVHJEPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.48, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2/C=C/c2ccccc2)NC(=O)CO3)cc1C
InChIKey: PSQKROPAUXFMFR-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.52, ALogP 4.61, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1C
InChIKey: OHQSSKLYMQFLQN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 346.41, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1C
InChIKey: NLCUMMKSKTZTBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.83, ALogP 3.09, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C
InChIKey: MSHCFYZEHSRAPG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.4, ALogP 3.13, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N(C)C)NC(=O)CC3)cc1C
InChIKey: JTMUYMFTDPYETO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.48, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CCN(CC)c1cc2c(cc1S(=O)(=O)Nc1ccc(C)c(C)c1)CCC(=O)N2
InChIKey: CPCRMUCDKAAXGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.53, ALogP 3.84, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CNc1cc2c(cc1S(=O)(=O)Nc1ccc(C)c(C)c1)CCC(=O)N2
InChIKey: RDJVVXIZIXTZEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.45, ALogP 3.03, HBA 4, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N2CCCC2)NC(=O)CC3)cc1C
InChIKey: ZMERFADMZRTONY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.52, ALogP 3.59, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N2CCC(N(C)C)C2)NC(=O)CC3)cc1C
InChIKey: NFXGFWJXAFTFGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.59, ALogP 3.13, HBA 5, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N2CCCCC2)NC(=O)CC3)cc1C
InChIKey: PFQAFZFSUCEPGW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 413.54, ALogP 3.98, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2NC(C)C)NC(=O)CC3)cc1C
InChIKey: CAPFLYHFMYQPBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.51, ALogP 3.81, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2NCC(C)(C)O)NC(=O)CC3)cc1C
InChIKey: IAJXECZPLGLEKB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.53, ALogP 3.17, HBA 5, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2NCCO)NC(=O)CC3)cc1C
InChIKey: WQEYRSZNQWSCKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.48, ALogP 2.39, HBA 5, HBD 4, PSA 107.53, QED 0.61
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2NC(C)CO)NC(=O)CC3)cc1C
InChIKey: FTLNYBCPHCLODH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.5, ALogP 2.78, HBA 5, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@H](C)CO)NC(=O)CC3)cc1C
InChIKey: FTLNYBCPHCLODH-CQSZACIVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.5, ALogP 2.78, HBA 5, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)cc1C
InChIKey: FTLNYBCPHCLODH-AWEZNQCLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.5, ALogP 2.78, HBA 5, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1Cl
InChIKey: HYOLJEHGMOJMNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.82, ALogP 3.47, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)ccc1Cl
InChIKey: FGSXPFIJRVGTDM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.82, ALogP 3.47, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c(F)cc2N1
InChIKey: VLIHQHQPGAWJCM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.78, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)ccc1F
InChIKey: TVZYMHJFGLDYLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.36, ALogP 2.96, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)cc1Cl
InChIKey: VLRYVDZPCCVRIS-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.92, ALogP 3.13, HBA 5, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): C[C@@H](CO)Nc1cc2c(cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1)CCC(=O)N2
InChIKey: CUZDABRLLGGXKI-JTQLQIEISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.89, ALogP 2.96, HBA 5, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)ccc1F
InChIKey: SLPTYIRATHEPAX-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.47, ALogP 2.61, HBA 5, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)cc1C
InChIKey: YGLBSBMBNJMIQH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.85, ALogP 3.64, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)cc1Cl
InChIKey: RFVFXQILUXVPQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.27, ALogP 3.99, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N(C)C)CCC(=O)N3)cc1C
InChIKey: PNUCPERAJKCNDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.48, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2Br)CCC(=O)N3)cc1C
InChIKey: BBHGTVVWGCTAHT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.31, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2Br)CCC(=O)N3)cc1Cl
InChIKey: ILODPCVNXGFBLH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.72, ALogP 4.1, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)CCC(=O)N3)cc1C
InChIKey: CLDLNUGMLJBZKQ-AWEZNQCLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.5, ALogP 2.78, HBA 5, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)CCC(=O)N3)cc1Cl
InChIKey: LVFUUGGZLPEQMF-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.92, ALogP 3.13, HBA 5, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: QCPDFNWJBQMXLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 5.54, HBA 1, HBD 3, PSA 51.81, QED 0.4
Compound (SMILES): CN(C)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1.Cl
InChIKey: GERLUHJPVSMTRX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.38, ALogP 5.96, HBA 5, HBD 2, PSA 53.08, QED 0.52
Compound (SMILES): CCN1CCC(CNc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIKey: YXNCHQHSFWLYBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 422.36, ALogP 4.3, HBA 5, HBD 4, PSA 88.96, QED 0.41
Compound (SMILES): CCN1CCCC(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)C1
InChIKey: ZGCXEEXDIAIOOK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.35, ALogP 4.61, HBA 6, HBD 3, PSA 81.76, QED 0.56
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): C[C@H](O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1
InChIKey: PDFTZITXJDVBHO-OCDRQSPJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.31, ALogP 1.86, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): CC(=O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1
InChIKey: GQZNTVVDWGNHRK-HOCLYGCPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 330.29, ALogP 1.77, HBA 7, HBD 4, PSA 124.29, QED 0.49
Compound (SMILES): CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1
InChIKey: GQZNTVVDWGNHRK-GOEBONIOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.29, ALogP 1.77, HBA 7, HBD 4, PSA 124.29, QED 0.49
Compound (SMILES): CC(=O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1
InChIKey: ULVDXYXKRNQCCO-HOCLYGCPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.29, ALogP 2.06, HBA 6, HBD 3, PSA 104.06, QED 0.73
Compound (SMILES): CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1
InChIKey: ULVDXYXKRNQCCO-GOEBONIOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.29, ALogP 2.06, HBA 6, HBD 3, PSA 104.06, QED 0.73
Compound (SMILES): Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@@H]2[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: YQQUILZPDYJDQJ-VHQOTMCHSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of alpha-glucosidase activity of sucrase in rat small intestinal brush border membrane fraction using maltose as substrate after 30 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)c5c4[C@H]2[C@@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@H]5c2ccc(O)cc2)O[C@@H]3c2ccc(O)cc2)cc1
InChIKey: PXUKGIXMZKRNMI-VCEXAHOOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc4c(c3[C@H]3[C@H](c5ccc(O)cc5)c5c(O)cc6c(c5[C@@H]23)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O6)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)cc1
InChIKey: HEIKOEZNFLUAEJ-OAPWRRNMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of alpha-glucosidase activity of sucrase in rat small intestinal brush border membrane fraction using maltose as substrate after 30 mins
Measurement: IC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): c1cncc(N2C[C@H]3CCN[C@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2C[C@@H]3CCN[C@@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cnc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: YGLBVBUEWBUPGX-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 190.25, ALogP 0.13, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RUJXVMHQWGWXFX-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 337.43, ALogP 1.37, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@@H]3CCN[C@@H]3C2)n1
InChIKey: NYYPIILFTSLVAW-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 1.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@@H]3CNC[C@@H]32)n1
InChIKey: SGYOJPAGCZPMDP-WBVHZDCISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 337.43, ALogP 1.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: TYCLWSPRQLQAOQ-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.4, ALogP 1.69, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: PCOJGIBJIBIXAZ-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.4, ALogP 1.84, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: QLTSLQVAFRYRMT-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 336.44, ALogP 1.98, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: UFYPVNXQXZLGCA-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 2.12, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: PIRNCZHMISRBJG-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 323.4, ALogP 1.06, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RNOQMFLTYWESRB-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 1.1, HBA 5, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAKORGVUGXHXHC-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 337.43, ALogP 1.4, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC(NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1)c1ccccc1
InChIKey: PDPCMTBDWRHVEZ-VHRNVKJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 337.43, ALogP 1.62, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: IDWLDVTUHLGPAB-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.29, ALogP 2.37, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAJKIYUDWKXUFT-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 343.82, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: DHBQGQVNWWGSBS-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.27, ALogP 1.99, HBA 5, HBD 2, PSA 70.15, QED 0.72
Compound (SMILES): CC(C)c1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: STEGDORTCWIWKF-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 351.45, ALogP 2.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: JFNIDOODFZIFIJ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 367.45, ALogP 2.17, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: DCPRUMXYQANTJY-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 337.43, ALogP 2, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: FECJFDBFHFMQAE-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 345.35, ALogP 1.66, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): C[C@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-JCGIZDLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-OLMNPRSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OALUAJKYONQDDJ-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.44, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: GZTZNPOVVADJOY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.41, ALogP 2.69, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): O=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1
InChIKey: JWKDBRKIWJOAOQ-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 348.45, ALogP 1.94, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: JRBPWKGPYGZYOP-XEWABKELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 348.45, ALogP 2.15, HBA 4, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OGQBYVWPWZZUHV-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 354.43, ALogP 1.85, HBA 4, HBD 2, PSA 57.26, QED 0.86
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ASWDXEFDHPPGDW-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.02455 nM (pChEMBL 10.609999656677246)
Descriptors: MW 434.28, ALogP 2.59, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: FUTUTLPXDGYCPP-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.47, ALogP 2.78, HBA 5, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PRTCMGZKZBJAKA-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 342.83, ALogP 2.64, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: CHTSJDWGPXNYCW-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 322.41, ALogP 2.3, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: HDSXKNDTCFJHHH-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 336.44, ALogP 2.61, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc(OC)c1
InChIKey: XYRGDXZYWKJQRA-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 368.44, ALogP 2.01, HBA 6, HBD 2, PSA 75.72, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: NDIIIBWDLSHXIG-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.0389 nM (pChEMBL 10.40999984741211)
Descriptors: MW 344.37, ALogP 2.27, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XFWJBSSSWQZGAD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(N)CC3(C)C)ncc1Cl
InChIKey: HAFZQSVDZNBXHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.96, ALogP 4.06, HBA 7, HBD 5, PSA 134.06, QED 0.36
Compound (SMILES): CCCCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCN(CCN(C)C)CC2)n1.Cl
InChIKey: WAKQYFMYGHJVTE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.03, ALogP 3.55, HBA 8, HBD 2, PSA 72.45, QED 0.51
Compound (SMILES): CCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(CCN(C)C)CC2)n1.Cl
InChIKey: SBCRYYKLFDKEST-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 457.58, ALogP 2.81, HBA 10, HBD 2, PSA 115.59, QED 0.28
Compound (SMILES): CCN1CCCC(Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIKey: ULEFBGMSKLBBKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 545.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.36, ALogP 4.45, HBA 5, HBD 4, PSA 88.96, QED 0.42
Compound (SMILES): CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]21C
InChIKey: ZNEXGEMINOWQLM-QYLYAQENSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of N-terminal histidine-tagged PPM1Dc after 10 mins using BIOMOL GREEN assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.98
Compound (SMILES): c1cncc(-c2nsc(-c3cccnc3)n2)c1
InChIKey: PJSNUISYDHNJTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)s1
InChIKey: LYCLXIQEHQSLKK-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.52, ALogP 3.61, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): CSc1nc(N)nc(-c2ccc3c4c(cc(Cl)cc24)COC3)n1
InChIKey: FOCZPIHBQLIHFJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 344.83, ALogP 3.68, HBA 6, HBD 1, PSA 73.92, QED 0.71