lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])c1ccnc(CNCc2ccco2)c1.[Li+]
InChIKey: RLSMOWZMCXMDDN-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): O=C([O-])c1ccnc(CNCc2ccccc2)c1.[Li+]
InChIKey: QZLRIXUSOVHFGH-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 242.28, ALogP 2.07, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1
InChIKey: JEHSMTZNFSEDBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 245.27, ALogP 1.02, HBA 6, HBD 2, PSA 97.55, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(-c3cscn3)nccc12
InChIKey: OBJLYJZXQQXIFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.25, ALogP 1.44, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(-c3cc[nH]n3)nccc12
InChIKey: LEZKJEIFMXCGGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 213.2, ALogP 0.71, HBA 4, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): Cn1ccc(-c2nccc3c(=O)[nH]cnc23)n1
InChIKey: DMMISSNNHDAJFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 227.23, ALogP 0.72, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(-n3cccn3)nccc12
InChIKey: ZHUSZSJWZKLCNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 213.2, ALogP 0.5, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): O=c1[nH]cnc2c(CNCc3ccccc3)nccc12
InChIKey: YIEUEKVBIVGYSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 266.3, ALogP 1.61, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(CNCc3ccco3)nccc12
InChIKey: KYFZKWSQWIPREE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.26, ALogP 1.2, HBA 5, HBD 2, PSA 83.81, QED 0.73
Compound (SMILES): CN1CCN(Cc2nccc3c(=O)[nH]cnc23)CC1
InChIKey: DTTVPSIXIYXSPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 259.31, ALogP 0.07, HBA 5, HBD 1, PSA 65.12, QED 0.83
Compound (SMILES): CN(C)Cc1nccc2c(=O)[nH]cnc12
InChIKey: JIRDZHUDZBCJHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 204.23, ALogP 0.38, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=c1[nH]cnc2c(CN3CCCCC3)nccc12
InChIKey: QSHPONUKUGDVKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.3, ALogP 1.3, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccc4)CC3)nccc12
InChIKey: RLKIMBNWOBEMJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 1.64, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccn4)CC3)nccc12
InChIKey: OZSPRKVPRFIHQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 322.37, ALogP 1.04, HBA 6, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCO)cn3)nccc12
InChIKey: GSQZSUZKJWHBOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 257.25, ALogP 0.04, HBA 6, HBD 2, PSA 96.69, QED 0.69
Compound (SMILES): CN(C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1
InChIKey: XMPNGNYDXRKBIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.32, ALogP 0.61, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCC4)cn3)nccc12
InChIKey: YGOIGEVVZIZMBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.36, ALogP 1.14, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCCC4)cn3)nccc12
InChIKey: SSZGYIZGRDDQEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.39, ALogP 1.53, HBA 6, HBD 1, PSA 79.7, QED 0.79
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
InChIKey: NLGUSOLKPNWPKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.41, ALogP 2.32, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(Cl)c(Cl)c1
InChIKey: TWKOGDIJEBKSKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.31, ALogP 3.49, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: FGIPAHGTFZFKQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.51, ALogP 1.58, HBA 8, HBD 1, PSA 113.84, QED 0.47
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: UAKCGLKAUUAKCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.43, ALogP 2.05, HBA 7, HBD 1, PSA 103.49, QED 0.54
Compound (SMILES): CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: INPKYGJHWGXUDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.46, ALogP 2.44, HBA 7, HBD 1, PSA 103.49, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: MIHKHZZRKYZHJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.96, ALogP 3.65, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccccc5)CC4)cn3)nccc12
InChIKey: FBNVHXXPQQVJCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.51, ALogP 3, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: AIEULFAFWDPGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 432.5, ALogP 3.14, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)nccc12
InChIKey: RZAREOJWVVYJGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)c(Cl)c5)CC4)cn3)nccc12
InChIKey: DDRYBCASNXOENV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 483.4, ALogP 4.31, HBA 6, HBD 1, PSA 79.7, QED 0.44
Compound (SMILES): COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: LHYVGHNYNLLNOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.54, ALogP 3.01, HBA 7, HBD 1, PSA 88.93, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc6c(c5)OCO6)CC4)cn3)nccc12
InChIKey: UZFOOEZHJLPYBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.52, ALogP 2.73, HBA 8, HBD 1, PSA 98.16, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5cccnc5)CC4)cn3)nccc12
InChIKey: KWVQXVRPRJIRSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.5, ALogP 2.4, HBA 7, HBD 1, PSA 92.59, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12
InChIKey: FWXNBMPVCHFMRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 446.52, ALogP 2.26, HBA 9, HBD 1, PSA 118.62, QED 0.46
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: SQDIBEJSOSAPGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: DUTYNXONGTVYED-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: XAXOYJMMDIYHQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PYCMTRKHMLZMCZ-IYFAHJLCSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.8, ALogP 9.12, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: VEDMWPYTXDSWTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.58, ALogP 2.33, HBA 8, HBD 1, PSA 113.84, QED 0.45
Compound (SMILES): N#Cc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: RNTSNXOXDNEYJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 425.5, ALogP 2.8, HBA 7, HBD 1, PSA 103.49, QED 0.53
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5Cl)CC4)cn3)nccc12
InChIKey: QDNXWZJEOBANTA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5)CC4)cn3)nccc12
InChIKey: VIUFHKFDQXQPJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.49, ALogP 2.93, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccncc5)CC4)cn3)nccc12
InChIKey: JOPSCFKAECJOQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.47, ALogP 2.32, HBA 7, HBD 1, PSA 92.59, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIKey: XIVQRYFYMNIDET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 406.52, ALogP 2.99, HBA 7, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
InChIKey: RLRGPZGIQMEBLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.38, ALogP 4.23, HBA 6, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
InChIKey: LDSDVQOOEYCWQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12
InChIKey: BUTZNIHTVCLMKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5F)CC4)cn3)nccc12
InChIKey: XWSGXVMUELGWLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: ZBLHURFMYIWFIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.48, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN(C)C)cc12
InChIKey: PQVHFEKLJWXGDR-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.49, ALogP 4.12, HBA 5, HBD 0, PSA 43.7, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN3CCCCC3)cc12
InChIKey: YKROVKJJRGYMEV-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 420.55, ALogP 5.04, HBA 5, HBD 0, PSA 43.7, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN3CCOCC3)cc12
InChIKey: WMIIMMQKIICLMN-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 422.53, ALogP 3.89, HBA 6, HBD 0, PSA 52.93, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN3CCNCC3)cc12
InChIKey: ASFBUILWLYEWFM-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 421.54, ALogP 3.46, HBA 6, HBD 1, PSA 55.73, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc12
InChIKey: RUSCBHSNTMGKJY-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 3.8, HBA 6, HBD 0, PSA 46.94, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: HLVFZXKIQXORIX-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.58, ALogP 5.43, HBA 5, HBD 0, PSA 43.7, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCOCC3)cc12
InChIKey: NPCIVSNUMDPXDA-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.55, ALogP 4.28, HBA 6, HBD 0, PSA 52.93, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCN(C)CC3)cc12
InChIKey: QLXKNFNUTPKARI-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.6, ALogP 4.19, HBA 6, HBD 0, PSA 46.94, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCNCC3)cc12
InChIKey: TZCZQYVTHMQXCR-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.57, ALogP 3.85, HBA 6, HBD 1, PSA 55.73, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN)cc12
InChIKey: HVWOQJZMRXDQFE-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.46, ALogP 3.9, HBA 5, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCN)cc12
InChIKey: VVWLLFFDCNQBTC-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.49, ALogP 4.29, HBA 5, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3CCCCC3)cc12
InChIKey: SXMMRJILNBBTNA-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.58, ALogP 4.4, HBA 6, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3CCCCCC3)cc12
InChIKey: MRQMXKCLXVJFDF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.61, ALogP 4.79, HBA 6, HBD 1, PSA 63.93, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3CCOCC3)cc12
InChIKey: TUUSPLOGZLFWTK-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.55, ALogP 3.25, HBA 7, HBD 1, PSA 73.16, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN)cc12
InChIKey: WKWPWYCQMSTPOB-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.46, ALogP 2.87, HBA 6, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(N)CO)cc12
InChIKey: MUFUIHUSGVASCG-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 382.46, ALogP 2.87, HBA 6, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(F)CN3CCCCC3)cc12
InChIKey: CDRVXLQXRBVCIQ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.57, ALogP 5.38, HBA 5, HBD 0, PSA 43.7, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: ISGYHVRWEHKUCQ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 448.61, ALogP 5.62, HBA 5, HBD 0, PSA 43.7, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2C)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: OAFKDGMLNKMNOB-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.61, ALogP 5.74, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2cccc(C)c2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: HWYJNEJPKKUPPM-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.61, ALogP 5.74, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(C)cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: ANWWYHFRLWJQGF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.61, ALogP 5.74, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2OC)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: YAFSZCYPMUARQI-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.61, ALogP 5.44, HBA 6, HBD 0, PSA 52.93, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2cccc(OC)c2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: XZKRNSBNHHHWQW-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.61, ALogP 5.44, HBA 6, HBD 0, PSA 52.93, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: UZZNUJZQWYCOMY-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.61, ALogP 5.44, HBA 6, HBD 0, PSA 52.93, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2F)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: YSTHUJSLECBTTP-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.57, ALogP 5.57, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2cccc(F)c2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: CBIXBJGWGGPVPO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.57, ALogP 5.57, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(F)cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: CUOLUMWSTSHDGE-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.57, ALogP 5.57, HBA 5, HBD 0, PSA 43.7, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: QQXBSCGGXLBJHW-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.58, ALogP 6.45, HBA 5, HBD 0, PSA 43.7, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: UJFFXTVISBGNRS-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.58, ALogP 6.45, HBA 5, HBD 0, PSA 43.7, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2[N+](=O)[O-])c2ccc(OCCCN3CCCCC3)cc12
InChIKey: NQNHMIYKKHWLAC-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.58, ALogP 5.34, HBA 7, HBD 0, PSA 86.84, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2cccc([N+](=O)[O-])c2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: DXEBAOZMRXLJPT-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.58, ALogP 5.34, HBA 7, HBD 0, PSA 86.84, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccc(OCCCN3CCCCC3)cc12
InChIKey: LTVIRQJKDFKYRD-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 479.58, ALogP 5.34, HBA 7, HBD 0, PSA 86.84, QED 0.17
Compound (SMILES): CCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCCCCC3)cc12
InChIKey: VMONSNCEZWFAOW-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.63, ALogP 5.75, HBA 5, HBD 0, PSA 43.7, QED 0.28
Compound (SMILES): Cc1cc2cc(OCCCN3CCCCC3)ccc2n1Cc1ccccc1
InChIKey: WQWQPXUADPOHPP-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.52, ALogP 5.25, HBA 3, HBD 0, PSA 17.4, QED 0.53
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: FLWYUGQMDDTDDS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.31, ALogP 2.74, HBA 3, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: MPQSISPRVFNNSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.29, ALogP 2.35, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: BFYFJTWJGYZODA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.26, ALogP 1.96, HBA 3, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): O=C(Nc1cnccc1C(=O)O)c1ccccc1
InChIKey: NBRGBJYDSHESTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCCc1ccccc1
InChIKey: RNUGCABFGYLHIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 242.28, ALogP 2.43, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCCCc1ccccc1
InChIKey: LQGWFLJVCWZHTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.3, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(O)c1ccncc1NCCCCc1ccccc1
InChIKey: MJDVTQJBSGZOIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.33, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCCNc1cnccc1C(=O)O
InChIKey: CPTXSWXFFNVOJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.21, ALogP 1.6, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCCCNc1cnccc1C(=O)O
InChIKey: GPSFPCCLCNKFKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.23, ALogP 1.99, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)CNc1cnccc1C(=O)O
InChIKey: GTCPISFBZQAORP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.23, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): NCCNc1cnccc1C(=O)O
InChIKey: OGYONPIQZMICBK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.19, ALogP 0.15, HBA 4, HBD 3, PSA 88.24, QED 0.61
Compound (SMILES): NCCCNc1cnccc1C(=O)O
InChIKey: HTUHSSXMDSGRQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 0.54, HBA 4, HBD 3, PSA 88.24, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CNc2cnccc2C(=O)O)c1
InChIKey: SHPWWCBOQVRBIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.3, ALogP 3.01, HBA 3, HBD 2, PSA 62.22, QED 0.88