lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: IMGLCZZPWOJMLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.28, ALogP 2.74, HBA 4, HBD 2, PSA 96.61, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: QJBHODZBXYTRMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 343.36, ALogP 2.45, HBA 5, HBD 1, PSA 93.45, QED 0.74
Compound (SMILES): CCOP(=O)(CNCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: SDFJPCASBWGULI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.54, ALogP 5.56, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(-n2c(O)nnc2Sc2ncc([N+](=O)[O-])s2)cc1
InChIKey: PWPAEPVDSKUANZ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.34, ALogP 2.4, HBA 11, HBD 1, PSA 150.11, QED 0.53
Compound (SMILES): COc1cc(Br)cc2cc(C)c(=O)oc12
InChIKey: PLJYWBJREDUJSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.09, ALogP 2.87, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): CC1(C)Oc2c(cccc2-c2ccccc2)C=C1C=O
InChIKey: NUFISYBFIBOVBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 4.11, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccc(Br)c2c1C=C(C(C)=O)C(C)O2
InChIKey: GKSOYHKQOWLPIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.15, ALogP 3.21, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C1C2=Cc3ccccc3OC2CC/C1=C\c1ccccc1O
InChIKey: MUEAZARQGKQKKJ-RVDMUPIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 304.35, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCOC(=O)/C(=C/C=C/c1ccccc1)C(=O)Oc1c(C2SCCS2)ccc2c1C=CC(C)(C)O2
InChIKey: HKHBYZIJGZFDIT-KJMLGPIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 508.66, ALogP 6.46, HBA 7, HBD 0, PSA 61.83, QED 0.11
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: UAUSBXOENIHVFX-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.43, ALogP 3.8, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): c1ccc2cc(CN(C3CCC3)C3CCNCC3)ccc2c1
InChIKey: WDAYPJKNBZKLPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(OCC3CCNC3)ccc2c1
InChIKey: FXQBHPKGRGPIKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.31, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1ccc2cc(OC[C@H]3CCNC3)ccc2c1
InChIKey: PYEILVKGQDUINV-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 252.32, ALogP 2.7, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): N#Cc1ccc2cc(OC[C@@H]3CCNC3)ccc2c1
InChIKey: PYEILVKGQDUINV-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 252.32, ALogP 2.7, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): c1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: MUOXAGUZMVATIC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 241.33, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): N#Cc1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: SHJHTXWKDLOBQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): NCC(NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: TWYNGDRSMHRPSY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: DYMOFCTVBPZWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5)CC3)cccc2n1
InChIKey: XQAYTEUNMDESNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5C)CC3)cccc2n1
InChIKey: FVOMJILQPSVRHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc21
InChIKey: XWFYCUBZTUUOJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(CO)cc(N2CCOCC2)n1
InChIKey: DICSMMHORCCJBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 2.47, HBA 5, HBD 2, PSA 57.62, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C=O)cc(N2CCOCC2)n1
InChIKey: UJBSUWVIYXFEJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 2.79, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCOCC2)n1
InChIKey: DKOFZQCMEMOEEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.37, ALogP 2.68, HBA 5, HBD 2, PSA 74.69, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1
InChIKey: FZVKIZLAUZQLOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 2.25, HBA 5, HBD 3, PSA 77.49, QED 0.77
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3 receptor in hybrid NG108-15 cells assessed as inhibition of 5HT-induced current by electrophysiology
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: YKWNUQSPFVLGFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(C)c1
InChIKey: YIJSSWZCBJHMEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1C
InChIKey: KOCLPGRVWVWXQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2ccccc2oc1=O
InChIKey: DFEGOCIFDTWAPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cc2ccccc2oc1=O
InChIKey: XFMSCZWVQKQMHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 301.25, ALogP 3.32, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1
InChIKey: ZINGRQZUIVEPKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): COCC(Oc1ccc2ccccc2c1)C1CCNCC1
InChIKey: IMESNXOOQNBNMN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.39, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccc2cc(CCN3CCNCC3)ccc2c1
InChIKey: AVSJNVNTDDYDEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 258.34, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1c(CCN2CCNCC2)ccc2cc(F)ccc12
InChIKey: KATOUFNMRLTTPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 272.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C(C)C)CC3)cccc2n1
InChIKey: HSIWZMIMFPOTCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C4CC4)CC3)cccc2n1
InChIKey: KXHGSYJSIPFIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.56, ALogP 3.8, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC4CC4)CC3)cccc2n1
InChIKey: VCTIQXJXIBDCGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIKey: BILQJDKHRSUCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.53, ALogP 3.9, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1cc(-n2ccnc(CCCc3ccccc3)c2=O)ccc1OCCN1CCCC1
InChIKey: DMXCMVHRPXVCAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 433.55, ALogP 3.89, HBA 6, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCC(O)C2)n1
InChIKey: MQOQRZFCMHSVRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.37, ALogP 2.41, HBA 5, HBD 3, PSA 85.69, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1
InChIKey: DLOBDQAAPJQVRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.36, ALogP 2.27, HBA 5, HBD 3, PSA 85.69, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(NCCO)n1
InChIKey: TYWQLFRYAYUDLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.34, ALogP 2.24, HBA 5, HBD 4, PSA 94.48, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(CCO)CCO)n1
InChIKey: MHIUEWDBWZKZIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 1.63, HBA 6, HBD 4, PSA 105.92, QED 0.54
Compound (SMILES): Cc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12
InChIKey: HPSOEAKYVZKQFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.54, ALogP 5.15, HBA 5, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: PXZHEDUHEUOZKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.51, ALogP 4.84, HBA 5, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1C
InChIKey: VUJINTDHHNCFJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1OC
InChIKey: GCJJJYRBURLDEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: VEEVYXMEZKHMDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3oc2=O)cc(OC)c1
InChIKey: TWWGQNUHZRYDKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccccc3oc2=O)c(F)c1F
InChIKey: MPYSCOIHEPWMHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.24, ALogP 3.47, HBA 4, HBD 1, PSA 83.1, QED 0.43
Compound (SMILES): Cn1cccc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(Cl)cc1Cl
InChIKey: YOTVFIHXCVIRDL-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.34, ALogP 5.1, HBA 9, HBD 0, PSA 91.67, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: QZULXQOZSVRSHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.34, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SDGRGFPPQKHYGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 430.44, ALogP 1.74, HBA 6, HBD 3, PSA 165.26, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: VOIBPIUMDBLMON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 437.88, ALogP 2.63, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): NCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: YFDNOSFIXVRVDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.35, ALogP 4.48, HBA 4, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: SQAJJIRLNALPSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.52, ALogP 3.4, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: INSXYAKGDZOZMK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): COc1cc(-n2ccnc(NCCc3ccccc3)c2=O)ccc1OCCN1CCCC1
InChIKey: KJCBAAYRHXGRON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.54, ALogP 3.37, HBA 7, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccncc2)n1
InChIKey: DWBDEZKCGZOAAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.35, ALogP 3.9, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2cccnc2)n1
InChIKey: ANUQLOISWFPMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.35, ALogP 3.9, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccc(O)cc2)n1
InChIKey: SBKCBYIILDUCAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2cccc(O)c2)n1
InChIKey: AHQQIZOSEMZQQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccccc2O)n1
InChIKey: CBFHKBXLJAGMAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): CCOC(=O)C1CN(Cc2ccc(Cl)cc2F)CCC1NC1C2CC3CC(C2)CC1C3
InChIKey: VRYVVFVZEJRXMI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.01, ALogP 4.65, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C(Nc1c(F)c(F)nc(F)c1F)c1cc2ccccc2oc1=O
InChIKey: YTDKRMHVKQGTGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.22, ALogP 3, HBA 4, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: AYSCLZFZCXBWQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.32, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SOEJGQNHUGVVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: HEBSTGMBBFDTPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.91, ALogP 3.01, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BKTJWPUTHXVNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.92, ALogP 2.88, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: DQBPLAVHDBWTPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.37, ALogP 2.99, HBA 4, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: LXAUCMFDVSJMGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: GIQHYUIXZZZJQF-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: DFRRWIGBGSRDTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: QEDKPWFZXOCKMT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.57, ALogP 4.18, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(Cl)n1
InChIKey: IBJHFXWULONXCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.71, ALogP 3.49, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)NCCO)cc(NCCO)n1
InChIKey: YLPGGNXEZHUECX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 1.27, HBA 6, HBD 5, PSA 106.51, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)N2CCC(O)C2)cc(N2CCC(O)C2)n1
InChIKey: FOSJNRHQEFRIMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 1.92, HBA 6, HBD 3, PSA 88.93, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(N2CCOCC2)c1
InChIKey: OVOIVNZYILYGKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.22, ALogP 0.62, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): CCOC(=O)c1ccnc(N2CCOCC2)c1
InChIKey: UBQGLKBSCMRITK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 1.09, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1OC
InChIKey: QKPHRSWFCYOYQF-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 283.33, ALogP 3.18, HBA 4, HBD 1, PSA 61.55, QED 0.52
Compound (SMILES): CC(C)CNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: BHLPOOVJFYXSFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 351.4, ALogP 3.76, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc1
InChIKey: NOWKVFZIFYZZQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.47, ALogP 5.75, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)c(F)c1F
InChIKey: GGUDBRNWUWDZQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 468.36, ALogP 5.05, HBA 5, HBD 1, PSA 92.33, QED 0.25
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)s1
InChIKey: QYKQHNTWQJPQOZ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.48, ALogP 3.57, HBA 13, HBD 0, PSA 137.84, QED 0.44
Compound (SMILES): Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: NQQBNZBOOHHVQP-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.31, ALogP 1.64, HBA 9, HBD 1, PSA 107.83, QED 0.66
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: YWGLKPMNDYPLCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RDHOEFVZKJXQAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.91, ALogP 3.02, HBA 4, HBD 3, PSA 122.12, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: RAIITPDNSBACNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 492.4, ALogP 3.37, HBA 4, HBD 3, PSA 122.12, QED 0.49
Compound (SMILES): NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: ACMJXMGGOZMZJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-ZQGJOIPISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UYGNDEAYDITYQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.52, HBA 4, HBD 4, PSA 120.96, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIKey: HORVIDXMQQVQAS-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 33.75 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.35, ALogP 3.19, HBA 5, HBD 1, PSA 70.78, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2oc(C)cc(=S)c2O)cc1
InChIKey: ABYNUYKRSMWNED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.36, ALogP 2.96, HBA 5, HBD 2, PSA 71.7, QED 0.85
Compound (SMILES): Cc1cc(=S)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZOMMNLRHGAAUNM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.43, ALogP 4.62, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): C[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2nc[nH]c12
InChIKey: UVEYNCQCHBIENE-GTNSWQLSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity at 5HT4 receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.83, ALogP 2.82, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: HENQOVMQRFFCJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 63520 nM (pChEMBL 4.199999809265137)
Descriptors: MW 461.52, ALogP 6.22, HBA 4, HBD 1, PSA 68.54, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: KZZQPCXGVIZFJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 61490 nM (pChEMBL 4.210000038146973)
Descriptors: MW 419.86, ALogP 5.59, HBA 4, HBD 1, PSA 68.54, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc(OC)c1
InChIKey: IOMBASOJMPWCSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 431.44, ALogP 4.64, HBA 6, HBD 1, PSA 87, QED 0.43
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1
InChIKey: PZTBTGQUGHVYDA-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.47, ALogP 1.62, HBA 5, HBD 3, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1
InChIKey: LQOAEIKGTGAPOE-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.47, ALogP 1.62, HBA 5, HBD 3, PSA 89.27, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WTEMMOWSBJSVCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.5, ALogP 2.52, HBA 6, HBD 3, PSA 165.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: KBNLUWZXFHNUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.93, ALogP 3.4, HBA 4, HBD 3, PSA 122.12, QED 0.52