lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(F)cc2)c1
InChIKey: OLHINARPWOXBKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.43, ALogP 5.09, HBA 5, HBD 0, PSA 70.82, QED 0.42
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1
InChIKey: LMECDTIETKAGHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.43, ALogP 5.09, HBA 5, HBD 0, PSA 70.82, QED 0.42
Compound (SMILES): O=C(O)CCCN1CC(CO)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: NQJREPQHJNEAAW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 518.61, ALogP 4.77, HBA 6, HBD 3, PSA 108.33, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LVVXXWCIOYFPSY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 541.65, ALogP 5.19, HBA 7, HBD 2, PSA 113.46, QED 0.21
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ULSLRSDZZLBPFE-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 539.64, ALogP 5.58, HBA 7, HBD 2, PSA 113.46, QED 0.17
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: KQXMBUWEISAGDL-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.61, ALogP 5.61, HBA 6, HBD 2, PSA 105.53, QED 0.2
Compound (SMILES): O=C(O)CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: FKMWHFNAFDBNRL-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.6, ALogP 5.97, HBA 6, HBD 2, PSA 115.06, QED 0.15
Compound (SMILES): O=C(O)CCCOc1nc2cccc(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)c2nc1C(=O)O
InChIKey: WNCBAUIHJHOYFZ-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 542.59, ALogP 5.98, HBA 7, HBD 2, PSA 128.07, QED 0.14
Compound (SMILES): O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: LQAREGHVTIHGAM-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1
InChIKey: SIFWHILFECGYHK-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) by fluorescence spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.29, ALogP 4.39, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2ccccc2n1
InChIKey: PPRUVNWWUQSWBY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 360.46, ALogP 4.33, HBA 3, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2ccccc2n1
InChIKey: JMZKSBXQHGKKHS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 34880 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.45, ALogP 4.47, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: GJHFWIYACRNKBC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.91, ALogP 4.99, HBA 3, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIKey: DYHGYKOMJXXAOM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 405.46, ALogP 4.24, HBA 5, HBD 2, PSA 100.4, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIKey: RFABBRJKPBHVGL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 374.49, ALogP 4.64, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIKey: OCTMBINVCADVPR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 390.49, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=O)Nc4ccccc4)CC3)c2c1
InChIKey: FYQVCYFBVNMSOJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 390.49, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=O)Nc4ccc(F)cc4)CC3)c2c1
InChIKey: KYMRNIYNJZWQGC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 408.48, ALogP 4.48, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=O)Nc4ccc(Cl)cc4)CC3)c2c1
InChIKey: LQVKUHDFGQCRGY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 16240 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.93, ALogP 5, HBA 4, HBD 2, PSA 66.49, QED 0.62
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIKey: PNVSISBSOQJHIH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.48, ALogP 4.25, HBA 6, HBD 2, PSA 109.63, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=O)Nc4ccc(C)cc4)CC3)c2c1
InChIKey: QUDUGWKIWZIRLQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.51, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(OC)cc34)CC2)cc1
InChIKey: DBXQZKAXKLZZMS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 2, PSA 75.72, QED 0.64
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2cc(F)ccc2n1
InChIKey: VGCJZQNWNMFQBN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 20520 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.45, ALogP 4.47, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2cc(F)ccc2n1
InChIKey: YCNUNFFZGTZRDT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 396.44, ALogP 4.61, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2cc(F)ccc2n1
InChIKey: HHEFHXUOBAEOPB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 48980 nM (pChEMBL 4.309999942779541)
Descriptors: MW 412.9, ALogP 5.13, HBA 3, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc2n1
InChIKey: ALVPZIJIRJHEDI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 423.45, ALogP 4.38, HBA 5, HBD 2, PSA 100.4, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cc1
InChIKey: UWQGOCLEEGAGCV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.48, ALogP 4.78, HBA 3, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cc1
InChIKey: KAMQHTIFHKQHNP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.48, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: ZUEKHJUYKIAOFB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 428.46, ALogP 5.35, HBA 3, HBD 2, PSA 57.26, QED 0.59
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: PVUSNLLFKAHTAF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.45, ALogP 5.49, HBA 3, HBD 2, PSA 57.26, QED 0.52
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: FVPAKJUWDPECNZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 33980 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.9, ALogP 6.01, HBA 3, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): Cc1cc(N2CCC(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: LXWDKUKDFRUFNJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 47630 nM (pChEMBL 4.320000171661377)
Descriptors: MW 473.45, ALogP 5.26, HBA 5, HBD 2, PSA 100.4, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(C(F)(F)F)cc34)CC2)cc1
InChIKey: LDQIWJSGEVKRPF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.49, ALogP 5.66, HBA 3, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(C(F)(F)F)cc34)CC2)cc1
InChIKey: PIJSPDMZWBZWEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 458.48, ALogP 5.36, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2ccccc2n1
InChIKey: OKFZVARNDOVISV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.53, ALogP 4.5, HBA 3, HBD 2, PSA 40.19, QED 0.66
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(F)cc3)CC2)c2ccccc2n1
InChIKey: ZDTXCKKOXNCUOX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 29810 nM (pChEMBL 4.53000020980835)
Descriptors: MW 394.52, ALogP 4.64, HBA 3, HBD 2, PSA 40.19, QED 0.63
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: YRQAXTCFZYJYSG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.97, ALogP 5.15, HBA 3, HBD 2, PSA 40.19, QED 0.58
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIKey: ZIEMVJLLQSEHEY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 421.53, ALogP 4.41, HBA 5, HBD 2, PSA 83.33, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIKey: NQUTUNDHQKVIDJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.56, ALogP 4.81, HBA 3, HBD 2, PSA 40.19, QED 0.63
Compound (SMILES): COc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIKey: ZONNTHXBMGYHMU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 19420 nM (pChEMBL 4.710000038146973)
Descriptors: MW 406.56, ALogP 4.51, HBA 4, HBD 2, PSA 49.42, QED 0.62
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccccc4)CC3)c2c1
InChIKey: FNSJYMQAIJAQAS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 406.56, ALogP 4.51, HBA 4, HBD 2, PSA 49.42, QED 0.62
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc(F)cc4)CC3)c2c1
InChIKey: WWDPJJGYDBKGDS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.55, ALogP 4.65, HBA 4, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc(Cl)cc4)CC3)c2c1
InChIKey: SVUYKBAXBQFPGA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 441, ALogP 5.16, HBA 4, HBD 2, PSA 49.42, QED 0.55
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIKey: ROUDTSLYGYFSMR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.55, ALogP 4.42, HBA 6, HBD 2, PSA 92.56, QED 0.33
Compound (SMILES): COc1ccc2nc(C)cc(N3CCC(NC(=S)Nc4ccc(C)cc4)CC3)c2c1
InChIKey: ASIIHTXOSCVYBQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.58, ALogP 4.82, HBA 4, HBD 2, PSA 49.42, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccc(OC)cc34)CC2)cc1
InChIKey: FCZLVJRONHYEPO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.52, HBA 5, HBD 2, PSA 58.65, QED 0.57
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(F)ccc2n1
InChIKey: KKYLPJRKXSSZID-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 68220 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.52, ALogP 4.64, HBA 3, HBD 2, PSA 40.19, QED 0.63
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(F)cc3)CC2)c2cc(F)ccc2n1
InChIKey: AGTZJQXFLYVYLX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 45920 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.51, ALogP 4.78, HBA 3, HBD 2, PSA 40.19, QED 0.61
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(Cl)cc3)CC2)c2cc(F)ccc2n1
InChIKey: GMGNLGRMRLSFQX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 428.96, ALogP 5.29, HBA 3, HBD 2, PSA 40.19, QED 0.55
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc2n1
InChIKey: UXMRIIRRJROBBU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 56150 nM (pChEMBL 4.25)
Descriptors: MW 439.52, ALogP 4.55, HBA 5, HBD 2, PSA 83.33, QED 0.35
Compound (SMILES): Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cc1
InChIKey: PNDARLUMDLGPEX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 408.55, ALogP 4.95, HBA 3, HBD 2, PSA 40.19, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cc1
InChIKey: XQHBAASMZZVCOX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 39510 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.55, ALogP 4.65, HBA 4, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: SGTFCDRLHSAMMQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 39040 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.53, ALogP 5.52, HBA 3, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(F)cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: HMGNIPALDNYXNK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 462.52, ALogP 5.66, HBA 3, HBD 2, PSA 40.19, QED 0.39
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc(Cl)cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: ZEIQDIBHZGEPJH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 16530 nM (pChEMBL 4.78000020980835)
Descriptors: MW 478.97, ALogP 6.17, HBA 3, HBD 2, PSA 40.19, QED 0.44
Compound (SMILES): Cc1cc(N2CCC(NC(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c2cc(C(F)(F)F)ccc2n1
InChIKey: ASPPKNHLWINVKI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 489.52, ALogP 5.43, HBA 5, HBD 2, PSA 83.33, QED 0.29
Compound (SMILES): Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccc(C(F)(F)F)cc34)CC2)cc1
InChIKey: GNQYGLIMYYVGCQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458.55, ALogP 5.83, HBA 3, HBD 2, PSA 40.19, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccc(C(F)(F)F)cc34)CC2)cc1
InChIKey: CQGQDBFPAIEUGG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate release detection based malachite green reagent assay
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 474.55, ALogP 5.53, HBA 4, HBD 2, PSA 49.42, QED 0.49
Compound (SMILES): CC(=O)OCc1c(C2CCCCC2)oc2ccc(NC(=O)C3CCCCC3)cc2c1=O
InChIKey: NTEKNNRBQQSTRJ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.53, ALogP 5.42, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): CC(=O)OCc1c(C2CCCCC2)oc2ccc(NCc3ccccc3)cc2c1=O
InChIKey: LDBVWKVDNGAHER-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.49, ALogP 5.52, HBA 5, HBD 1, PSA 68.54, QED 0.55
Compound (SMILES): CC(=O)OCc1c(C2CCCCC2)oc2ccc(NC(=O)Nc3ccccc3)cc2c1=O
InChIKey: DEQLYPUYWZXKNA-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.49, ALogP 5.55, HBA 5, HBD 2, PSA 97.64, QED 0.51
Compound (SMILES): CC(=O)OCc1c(C2CCCCC2)oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1=O
InChIKey: GNDQVGTUKIFEGK-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.53, ALogP 4.7, HBA 6, HBD 1, PSA 102.68, QED 0.54
Compound (SMILES): CC(=O)OCc1c(-c2ccccc2)oc2ccc(NC(=O)C3CCCCC3)cc2c1=O
InChIKey: RNWMXZBCCYKSTQ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): CC(=O)OCc1c(-c2ccccc2)oc2ccc(NC(=O)c3cnccn3)cc2c1=O
InChIKey: KONBUIZIZCNNCQ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.41, ALogP 3.57, HBA 7, HBD 1, PSA 111.39, QED 0.5
Compound (SMILES): O=C(Nc1ccc2oc(C3CCCCC3)c(CO)c(=O)c2c1)c1ccccc1
InChIKey: PBGRLCUYCNXAKA-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.59, HBA 4, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)c(CO)c(=O)c2c1)c1ccccc1
InChIKey: OPBGSQGVUOTNOG-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.39, ALogP 4.2, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(F)cc3)c(CO)c(=O)c2c1)c1ccccc1
InChIKey: LTWPXJPTCZGCDY-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.38, ALogP 4.34, HBA 4, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): O=C(Nc1ccc2oc(C3CCCCC3)c(CO)c(=O)c2c1)C1CCCCC1
InChIKey: HFXPBQSTAWQKDH-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.49, ALogP 4.85, HBA 4, HBD 2, PSA 79.54, QED 0.79
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)c(CO)c(=O)c2c1)C1CCCCC1
InChIKey: HZDNURFMTLKDLJ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 4.47, HBA 4, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)c(CO)c(=O)c2c1)c1cnccn1
InChIKey: YMWJYYSHMPNHDV-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.37, ALogP 2.99, HBA 6, HBD 2, PSA 105.32, QED 0.57
Compound (SMILES): CCN(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: FSYVJQSCASNVCA-IIZANFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 674.88, ALogP 1.68, HBA 8, HBD 5, PSA 189.03, QED 0.13
Compound (SMILES): CCN(CC)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: ZLXNXIAEPFWKMB-IIZANFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 753.78, ALogP 2.44, HBA 8, HBD 5, PSA 189.03, QED 0.13
Compound (SMILES): CCN(CC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C
InChIKey: LQILSXPIDJRLJK-ZIUUJSQJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 676.83, ALogP 1.27, HBA 8, HBD 4, PSA 180.24, QED 0.18
Compound (SMILES): CCN(CC)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C
InChIKey: ZLHTYOGIASNOED-ZTTXAYQISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 708.9, ALogP 2.29, HBA 8, HBD 4, PSA 180.24, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BELFRIBEBKMJRQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: SWJJWJLTFFSLLV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
InChIKey: PGPNFRLJMDWYPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.33, ALogP 1.4, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1
InChIKey: HDQXAFQPYXHOLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.36, ALogP 1.45, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: GPPIPJHLOJHQQU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PIDIMIVLSCDEIN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNYFCUFOECQFGV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.43, ALogP 1.12, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LRSKIZXPPAUVOM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KRMNFEOPOVPHRF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.42, ALogP 0.99, HBA 4, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: WZNHYKMKYGTCAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: VMVYISXIPPYASR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 295.33, ALogP 3.03, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FTVOUBSCXARJAK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.37, ALogP 3.19, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1
InChIKey: RPLQEGGEFLZVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 11980 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.37, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(N3CCc4ccccc4C3)sc2Cl)cc1
InChIKey: SMUDPLMWQILIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 404.94, ALogP 4.5, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1
InChIKey: HFLXQNRSNZOBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 9669 nM (pChEMBL 5.010000228881836)
Descriptors: MW 464.59, ALogP 4.72, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=c2ccccc2=C1c1c[nH]c2ccccc12
InChIKey: WRBAVGAVJBAXBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 5826 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.47, ALogP 2.95, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: PHEPNHJLUOMPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 6401 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.57, ALogP 6.05, HBA 5, HBD 1, PSA 73.05, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIKey: GQPBLJYFQIORFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 3104 nM (pChEMBL 5.510000228881836)
Descriptors: MW 386.48, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1
InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.32, ALogP 5.3, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: NUBIAMYIRQBKRF-RELWKKBWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 3213 nM (pChEMBL 5.489999771118164)
Descriptors: MW 387.89, ALogP 4.15, HBA 3, HBD 2, PSA 74.32, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1
InChIKey: PJAXTFKONQLGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 5805 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.88, ALogP 5.36, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1
InChIKey: KFYFVBNCJNHWJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.49, ALogP 3.18, HBA 5, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1
InChIKey: XQDBHEUHZJUZOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 418.88, ALogP 4.93, HBA 4, HBD 0, PSA 51.54, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1
InChIKey: YRFAUKQXLFFGPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.91, ALogP 5.77, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
InChIKey: KOIHILUUMUOCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 5676 nM (pChEMBL 5.25)
Descriptors: MW 429.93, ALogP 3.42, HBA 5, HBD 1, PSA 93.36, QED 0.69