lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F
InChIKey: BARACUBOJOWDRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 342.75, ALogP 3.73, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: YBOUDAABUSATHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: UAJRSUAVAYGGSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: QWEOQGGBJIGRQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: GSBIRGWAJWLMJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(-c2ccccc2)c1
InChIKey: HCSYGFCPFMHYLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 426.95, ALogP 5.93, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2ccccc2)cc1
InChIKey: BPZKZKPGTJKFRF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.95, ALogP 5.93, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1Cl
InChIKey: FPRUEXALZLVLEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(Cl)c1
InChIKey: TUMWYLCZDAXMOJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1
InChIKey: SOKBEIJTOWLKLI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1C(F)(F)F
InChIKey: VHNRCYLYOUDCFD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.85, ALogP 5.28, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(C(F)(F)F)c1
InChIKey: SPPYPCSMBCRPDS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 418.85, ALogP 5.28, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C(F)(F)F)cc1
InChIKey: WZGCWVAEFUPEHB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 418.85, ALogP 5.28, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: LSQLRLNLFOSQAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: SLPKSULAAAEETP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: HQBBAWXZEPXPMX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: PJFNQCOCGQNXMS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 356.88, ALogP 4.33, HBA 5, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1
InChIKey: CSPBLLKKXOBOGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 430.74, ALogP 4.42, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): Cn1nccc1-c1cncc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: URDAVWZYXJPPLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.93, ALogP 4.06, HBA 7, HBD 1, PSA 89.77, QED 0.51
Compound (SMILES): Cc1nccc(-c2cncc(S(=O)(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2)n1
InChIKey: SZCBTEHLZMTBAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 443.94, ALogP 4.42, HBA 7, HBD 1, PSA 97.73, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(Cl)c1
InChIKey: NMGXNNGDUQZNHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 350.85, ALogP 4.26, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1cccc(Cl)c1
InChIKey: NRCRKXNDVOGRSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nc(-c2cccc(Cl)c2)cs1)c1cccc(Cl)c1
InChIKey: DUYCOVJCVSWTRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1csc(NS(=O)(=O)c2cccc(Cl)c2)n1
InChIKey: UWBNKXHNRRPTSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c1
InChIKey: FEMBGZNHUGMQSA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)cc1
InChIKey: XCHFEUWVAVUQHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): O=C(OCO)c1cccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c1
InChIKey: OCKPWRDETNBRLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.89, ALogP 3.37, HBA 7, HBD 2, PSA 105.59, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc(-c2cccc(Br)c2)cs1)c1cccc(Cl)c1
InChIKey: DWJJVZYXWQSMLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 429.75, ALogP 5.03, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(Cl)c1
InChIKey: BVLFWBOMQOPQHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 429.75, ALogP 5.03, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): COc1ccccc1-c1csc(NS(=O)(=O)c2cccc(Cl)c2)n1
InChIKey: NZGCIISGCKHHOZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1cccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c1
InChIKey: NDGMGUFDARHILW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)cc1
InChIKey: CHIICTWTPDEYMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.88, ALogP 4.27, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc(Cl)c1
InChIKey: QURSVRLOJHJDBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 408.89, ALogP 4.04, HBA 6, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): Cc1sc(NS(=O)(=O)c2cccc(Cl)c2)nc1-c1ccccc1
InChIKey: SWVVOVMQULRVEA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc(Cl)c1
InChIKey: LJXSUZPOULWQPQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 426.95, ALogP 5.93, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(NS(=O)(=O)c3cccc(Cl)c3)s2)cc1
InChIKey: URLLJVKDEDRWTQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 365.87, ALogP 3.97, HBA 5, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1
InChIKey: WGDLNEXYHPVXMS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 365.87, ALogP 3.97, HBA 5, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1cc(Cl)cc(Cl)c1
InChIKey: AVWVINPMEHFEND-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccn(-c2ccc(Cl)cc2)n1)c1cccc(C(F)(F)F)c1
InChIKey: OCEVIMVFJZMSNX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 401.8, ALogP 4.35, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): COc1ncccc1CNC1CC1c1ccccc1
InChIKey: NPKNICGBPBZUFV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as CD86 level after 24 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.33, ALogP 2.74, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1O
InChIKey: GLDUJMZOGFOUNC-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as CD86 level after 24 hrs by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VUPZILNQZIYJOJ-KLICCBINSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 366.38, ALogP 1.19, HBA 7, HBD 4, PSA 116.42, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4sc4ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZBTSLXVJHBCKDN-UGTJMOTHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 433.49, ALogP 3.08, HBA 8, HBD 3, PSA 100.63, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4Oc4ccccc4S5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WGWUFSJMBGMLEW-NSOPBCBCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 449.49, ALogP 2.97, HBA 9, HBD 3, PSA 109.86, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWRXZGDLGSIGGY-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.78, ALogP 1.5, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDFDPJMFPYUNBI-NHASGABXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 659.8, ALogP 8.11, HBA 9, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRYWEXOHQUQLNN-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 649.77, ALogP 7.71, HBA 10, HBD 3, PSA 149.3, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JDPXXMXOBNBYFI-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 649.77, ALogP 7.71, HBA 10, HBD 3, PSA 149.3, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFJGCEAPNFHFJI-UGUWQOMFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 665.83, ALogP 8.17, HBA 10, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QXJNCSDBNUZWSJ-CSEBVFCESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 665.83, ALogP 8.17, HBA 10, HBD 3, PSA 136.16, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZVGOFPBCGSDWBS-GBIKHXGCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 699.83, ALogP 8.86, HBA 10, HBD 3, PSA 149.3, QED 0.05
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CNTFQKUEWJRUPU-KLICCBINSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.36, ALogP 1.46, HBA 8, HBD 3, PSA 113.77, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc5ccccc5s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LWIFUKWUSVIFBD-MYFFOXHASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.43, ALogP 1.92, HBA 8, HBD 3, PSA 100.63, QED 0.5
Compound (SMILES): O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: LJOXBIGRIKPBSQ-CCEZHUSRSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 287.23, ALogP 3.41, HBA 6, HBD 2, PSA 125.39, QED 0.51
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O
InChIKey: BEFYPHLCGVCBFF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.5, ALogP 5.19, HBA 6, HBD 4, PSA 124.29, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: UULDEJYFSBSBCA-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1093.15
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CKGVUWHGRYRYNE-BMNRKXRESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) interaction after 30 mins by fluorescence polarization assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 486.44, ALogP 4.27, HBA 7, HBD 4, PSA 166.73, QED 0.21
Compound (SMILES): COc1ccc(CSc2nc(C(C#N)c3ccccc3Cl)c(C)c(=O)[nH]2)cc1
InChIKey: IHKSPRKYSNBKHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 wild type recombinant reverse transcriptase p66/p51 assessed as RNA-DNA heteroduplex formation using poly(rA) template/oligo(dT)16 primer incubated prior to enzyme addition by spectrofluorometer analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.91, ALogP 4.69, HBA 5, HBD 1, PSA 78.77, QED 0.47
Compound (SMILES): COc1ccc(CSc2nc(C(C#N)c3ccccc3Br)c(C)c(=O)[nH]2)cc1
InChIKey: NOWNWPZHFGFJHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 wild type recombinant reverse transcriptase p66/p51 assessed as RNA-DNA heteroduplex formation using poly(rA) template/oligo(dT)16 primer incubated prior to enzyme addition by spectrofluorometer analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 456.37, ALogP 4.8, HBA 5, HBD 1, PSA 78.77, QED 0.43
Compound (SMILES): COc1ccc(CSc2nc(C(C#N)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIKey: FWKGNEZBBICJDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 wild type recombinant reverse transcriptase p66/p51 assessed as RNA-DNA heteroduplex formation using poly(rA) template/oligo(dT)16 primer incubated prior to enzyme addition by spectrofluorometer analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.36, ALogP 5.34, HBA 5, HBD 1, PSA 78.77, QED 0.41
Compound (SMILES): COc1ccc(CSc2nc(C(C#N)c3c(F)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIKey: SFYIWBYSHCILGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 wild type recombinant reverse transcriptase p66/p51 assessed as RNA-DNA heteroduplex formation using poly(rA) template/oligo(dT)16 primer incubated prior to enzyme addition by spectrofluorometer analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.9, ALogP 4.83, HBA 5, HBD 1, PSA 78.77, QED 0.45
Compound (SMILES): CCOC(=O)C1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: NMCRRSVXBVKKFL-ZENAZSQFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492, ALogP 4.08, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C(=O)C1
InChIKey: FBSPBKVAYDDUBU-JRZJBTRGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505.98, ALogP 3.46, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DKZVDNUNOWIRLO-CVRLYYSRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 477.93, ALogP 2.98, HBA 6, HBD 2, PSA 116.25, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: HJXXLWJVOUFOKH-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C1
InChIKey: ABXJLQSCNDLRCW-PKHIMPSTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC(C(=O)O)C3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: ZOWMKLHSGTVTCE-VYIIXAMBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 463.94, ALogP 3.46, HBA 6, HBD 2, PSA 99.18, QED 0.68
Compound (SMILES): c1nc(NC2CCCC2)c2cn[nH]c2n1
InChIKey: KOYSXXSNGLIHLU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by fluorescence polarisation assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 203.25, ALogP 1.71, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): c1nc(NC2CCCC2)c2cc[nH]c2n1
InChIKey: FJIBLUQHUALCKA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by fluorescence polarisation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 202.26, ALogP 2.31, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): c1cncc(-c2c[nH]nc2C2CC2)c1
InChIKey: YRTOMWREGRMOBU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by fluorescence polarisation assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 185.23, ALogP 2.35, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCNC(=O)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JNWFZQZGJWEPFC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of hematopoietic prostaglandin D2 synthase in IgE and IL-5 primed human LAD2 cells assessed as reduction in PGD2 production by mass spectrometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.36, ALogP 2.39, HBA 3, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JYCOGWKRSNILED-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of hematopoietic prostaglandin D2 synthase in IgE and IL-5 primed human LAD2 cells assessed as reduction in PGD2 production by mass spectrometry
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 337.43, ALogP 3.32, HBA 3, HBD 2, PSA 73.91, QED 0.9
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells transfected with APP assessed as amyloid-beta42 production by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: NXRBNTASNBCUKN-RMEQDHFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 965.2, ALogP 8.28, HBA 7, HBD 5, PSA 170.77, QED 0.02
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: KMDLOAKKISVGIN-IQGXJMBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1039.28
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: HBYWQYLFCFDNMA-SZXLJWTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1250.54
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: XUVJGTYLKGYDRA-JWKNKAHWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1368.68
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(OCCOCCOCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: WHNQAVDEAVELLB-VVKDCZEWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1143.39
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: GZGVHQMYSJNKMG-ZNPAKHMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1354.65
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIKey: SOORDTTXOIHQDM-LUWBBIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells expressing APP assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1472.78
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: PRBJMPPJVJEDLT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.41, ALogP 4.77, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: PXPSPOLRRLTYEG-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.85, ALogP 5.42, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: PNKMMVOTUMCION-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.4, ALogP 5.79, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: LKICMQMHZFJRET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 274.03 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: NALORHJERVJDAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 277.97 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: SHRSCPGVKMSERI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 386.01 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIKey: GWLGINJPBRZAAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 267.98 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.08, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cccc(OC)c3)n2)cc1
InChIKey: ZLBNSSWEZVXZQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.35, ALogP 3.9, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: OHGBILNRIZCPCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 166.99 nM (pChEMBL 6.78000020980835)
Descriptors: MW 311.77, ALogP 4.55, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPLNMTFNEBUKKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 142.99 nM (pChEMBL 6.840000152587891)
Descriptors: MW 322.32, ALogP 3.8, HBA 6, HBD 1, PSA 90.18, QED 0.57
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: ULERWCNJDXHBHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 235.02 nM (pChEMBL 6.630000114440918)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: LQZGIIGQSOXLGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 371.02 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(F)cc3)n2)c1
InChIKey: ZQVZCIWODXFODZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 333.96 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: HHEABFUWPAVULN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.29, ALogP 3.93, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 <= 65 nM (pChEMBL 7.186999797821045)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: UBVJMMRGFSTHSB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 341.98 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.22, ALogP 4.96, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: XAZUMZBSSLUNBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 357.03 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.22, ALogP 4.66, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Nc1nccc(-c2ccc(Br)cc2)n1
InChIKey: MOWJBNHQTXCUGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 312.97 nM (pChEMBL 6.5)
Descriptors: MW 368.28, ALogP 5.77, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: UUGOOXODDDQVBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.64, ALogP 5.3, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: FOJHLFLQVXKXMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 264.97 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.19, ALogP 4.56, HBA 5, HBD 1, PSA 80.95, QED 0.54
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)c(Cl)c1
InChIKey: DPDGDQTVVAWRNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 230.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.09, ALogP 5.96, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: GGDUGVLSAPTGAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 217.02 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: UDMOBMKMUWYXTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 153.99 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52