lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)/C=C/c1ccc(N2CCCC2)cc1
InChIKey: MPIPFAPMXOMPJC-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RDTKKRJPHQHVRG-BLVCXSLXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 66430 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.55, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)Cc2ccccc21
InChIKey: XJKDJUQOHYKBES-GHRIWEEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 54640 nM (pChEMBL 4.260000228881836)
Descriptors: MW 289.38, ALogP 4.11, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCc2ccccc21
InChIKey: GGSXQHJWBQDVDD-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)C1CCc2ccccc2C1=O
InChIKey: VOHSVUDQDVZBAO-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 61230 nM (pChEMBL 4.210000038146973)
Descriptors: MW 345.44, ALogP 4.31, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3nc4ccccc4s3)nc2-c2ccccc2)cc1
InChIKey: XEBDHFCBWVTPBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.54, ALogP 3.44, HBA 8, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2ccccc2)cc1
InChIKey: DMUXXIRZQVBKLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.91, ALogP 3.49, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: DVGBPOQDUNBJNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.52, ALogP 2.85, HBA 8, HBD 2, PSA 138.43, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: NFIZHCSUFDWBDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 2, PSA 129.2, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: VPQXDAWTQZSNTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.49, ALogP 2.51, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ZJZXSQPHUQUHIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.49, ALogP 3.14, HBA 6, HBD 2, PSA 119.97, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC3CCCCC3)nc2-c2ccccc2)cc1
InChIKey: WLJBYZSHUFEDCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.51, ALogP 2.64, HBA 6, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1nc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WVLNZLHPDNGOPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using ADHP as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 1.72, HBA 6, HBD 2, PSA 119.97, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2CCCN1CCCC1=O
InChIKey: NHBCTKZIFNCBIM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 60310 nM (pChEMBL 4.21999979019165)
Descriptors: MW 434.54, ALogP 3.96, HBA 6, HBD 0, PSA 67.67, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2-c1ccccc1
InChIKey: GMHMLPREGQGSSE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 49120 nM (pChEMBL 4.309999942779541)
Descriptors: MW 385.47, ALogP 4.94, HBA 5, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C)cc1)n2-c1ccccc1
InChIKey: JFBGFOFFVKPPGH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 79870 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.43, ALogP 5.18, HBA 4, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): CCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1Cl
InChIKey: RAYZJTAFIAOBHT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 86870 nM (pChEMBL 4.059999942779541)
Descriptors: MW 295.73, ALogP 1, HBA 5, HBD 2, PSA 93.78, QED 0.64
Compound (SMILES): CCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1[N+](=O)[O-]
InChIKey: ZFVKVONJWNWKPW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 75680 nM (pChEMBL 4.119999885559082)
Descriptors: MW 306.28, ALogP 0.26, HBA 7, HBD 2, PSA 136.92, QED 0.35
Compound (SMILES): CCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1F
InChIKey: QUOKUJLVCYJDKS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 89040 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.27, ALogP 0.49, HBA 5, HBD 2, PSA 93.78, QED 0.62
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1
InChIKey: HLRHJZJMKXFFTI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 57530 nM (pChEMBL 4.239999771118164)
Descriptors: MW 303.32, ALogP 0.53, HBA 5, HBD 2, PSA 96.86, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(Cl)cc1Cl
InChIKey: PAHXQKLIENTOCG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 28460 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.21, ALogP 1.84, HBA 5, HBD 2, PSA 96.86, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(Br)cc1F
InChIKey: ZFDSRDIHVHLGHI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 29690 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.2, ALogP 1.43, HBA 5, HBD 2, PSA 96.86, QED 0.59
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1Cl
InChIKey: LMIWYQMGDNTJDR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 36670 nM (pChEMBL 4.440000057220459)
Descriptors: MW 337.76, ALogP 1.18, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1[N+](=O)[O-]
InChIKey: FYEDQCOZVODQFT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 348.32, ALogP 0.44, HBA 7, HBD 2, PSA 140, QED 0.35
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(F)cc1
InChIKey: GODBNPVWGCZFKX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 96450 nM (pChEMBL 4.019999980926514)
Descriptors: MW 321.31, ALogP 0.67, HBA 5, HBD 2, PSA 96.86, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(Cl)cc1
InChIKey: KZWDNDSFVPGAAV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 89640 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.76, ALogP 1.18, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccc(Br)cc1
InChIKey: ABYYZNOUSDDOBG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 71280 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.21, ALogP 1.29, HBA 5, HBD 2, PSA 96.86, QED 0.61
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1F
InChIKey: ZUFKPTODUXVTSQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 46460 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.31, ALogP 0.67, HBA 5, HBD 2, PSA 96.86, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(NC(=O)C(F)(F)F)=NC1c1ccc(Br)cc1
InChIKey: AUWYDBINXIIEJZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase after 1 hr by spectrofluorimetry using 2-(4-meythylumbelliferyl)-alpha-D-acetylneuramic acid as substrate
Measurement: IC50 = 69840 nM (pChEMBL 4.159999847412109)
Descriptors: MW 436.18, ALogP 1.83, HBA 5, HBD 2, PSA 96.86, QED 0.56
Compound (SMILES): CCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
InChIKey: KJTZITGZMHOKOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 356.47, ALogP 6.09, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CNCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIKey: KMEODEUIEXFXBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.51, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): COc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
InChIKey: JVAQWKFBYWPNEL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.44, ALogP 5.7, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIKey: ADMBNUUNWJWIBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 356.47, ALogP 6.09, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIKey: RLVFEZBYEVHNMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.44, ALogP 5.7, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(OCCN(C)C)cc1
InChIKey: JWCHTSQNORXYQJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER in human MCF7:WS8 cells assessed as inhibition of estradiol-induced cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.59, ALogP 6.32, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): CNCCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
InChIKey: IMOBZLOHQXJCDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER in human MCF7:WS8 cells assessed as inhibition of estradiol-induced cell growth by measuring DNA level after 7 days by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.51, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: KJJMEHVNOCXOAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as inhibition of 4EBP1 phosphorylation after 30 mins by TR-FRET analysis
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.49, ALogP 4.08, HBA 7, HBD 0, PSA 81.43, QED 0.44
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3ccccc3ncc21
InChIKey: MWAHOZFQKVIXRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as inhibition of 4EBP1 phosphorylation after 30 mins by TR-FRET analysis
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 342.4, ALogP 3.68, HBA 5, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: XNBLOPAXLWLHBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as inhibition of 4EBP1 phosphorylation after 30 mins by TR-FRET analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.42, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: RVRKWOCAZWNINC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as inhibition of 4EBP1 phosphorylation after 30 mins by TR-FRET analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.94, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)nc1
InChIKey: AZTPRIPWSNDKNT-HXUWFJFHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.57, ALogP 4.51, HBA 7, HBD 0, PSA 71.45, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YYXJDYRTGVGKAV-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 463.51, ALogP 5.35, HBA 5, HBD 0, PSA 45.15, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc([N+](=O)[O-])cn1
InChIKey: WFUOZCUKLBHMOW-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.51, ALogP 4.24, HBA 7, HBD 0, PSA 88.29, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(=O)O)cn1
InChIKey: LUSGARGLIQTPIQ-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.52, ALogP 4.03, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): CC[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: AOCLBRJWGRDGCR-JOCHJYFZSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.55, ALogP 4.59, HBA 6, HBD 0, PSA 68.94, QED 0.46
Compound (SMILES): CC(C)[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: MFASMRAAELJWJK-SANMLTNESA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.57, ALogP 4.84, HBA 6, HBD 0, PSA 68.94, QED 0.44
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@@H]2CO)nc1
InChIKey: YLXASQFEIQUTLF-OAQYLSRUSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.52, ALogP 3.17, HBA 7, HBD 1, PSA 89.17, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2nnc(Cl)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: YMDTTYODSSEZPW-CYBMUJFWSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.84, ALogP 3.26, HBA 6, HBD 0, PSA 68.94, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: RVHULPFDNDOILI-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.49, ALogP 4.28, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2nnc(CCc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: HYINDZPGBFSDAQ-HXUWFJFHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.55, ALogP 4.4, HBA 6, HBD 0, PSA 68.94, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(Cl)ccc23)CCN1c1ccc(C#N)cn1
InChIKey: UKBADOVYIDNIHE-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.97, ALogP 4.86, HBA 6, HBD 0, PSA 68.94, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
InChIKey: XUZUIICAPXZZDU-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.97, ALogP 4.86, HBA 6, HBD 0, PSA 68.94, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(C(F)(F)F)ccc23)CCN1c1ccc(C#N)cn1
InChIKey: GHSROVNUMQJORM-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.52, ALogP 5.22, HBA 6, HBD 0, PSA 68.94, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(C(F)(F)F)cc23)CCN1c1ccc(C#N)cn1
InChIKey: NHVFHJITHYEGLS-GOSISDBHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.52, ALogP 5.22, HBA 6, HBD 0, PSA 68.94, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(C#N)ccc23)CCN1c1ccc(C#N)cn1
InChIKey: KPVVMFCIFICDNF-LJQANCHMSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.53, ALogP 4.07, HBA 7, HBD 0, PSA 92.73, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(C#N)cc23)CCN1c1ccc(C#N)cn1
InChIKey: XGAKLPIDELWBDY-LJQANCHMSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human S1PL using RBM13 as substrate measured after 1 hr by fluorogenic assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.53, ALogP 4.07, HBA 7, HBD 0, PSA 92.73, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIKey: NBGOQUKSSZOVOU-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: ZACXSFNHRGSGEK-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.52, ALogP 1.85, HBA 8, HBD 2, PSA 112.28, QED 0.58
Compound (SMILES): Cc1nc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)ccc1C#N
InChIKey: IKUSSXYCSOMLNJ-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N
InChIKey: PNPDBMVLOYDSJD-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1C#N
InChIKey: KUAZYFBXEKPOMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 420.49, ALogP 2.36, HBA 7, HBD 1, PSA 86.84, QED 0.66
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: FUGKEVWBNIYVLF-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.53, ALogP 2.23, HBA 8, HBD 1, PSA 96.07, QED 0.61
Compound (SMILES): COc1ccc2c(ccc(=O)n2CCN2CCC(NCc3cnc(C)c(C#N)c3)CC2)n1
InChIKey: YFMQHUHDMJCXEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 2.23, HBA 8, HBD 1, PSA 96.07, QED 0.61
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4c3ccc(=O)n4C)CC2)cc1C#N
InChIKey: VRFGHMZCFXVNNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 432.53, ALogP 1.53, HBA 8, HBD 1, PSA 95.95, QED 0.63
Compound (SMILES): COc1cc(C#N)c2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: LVXBUMWPFFTWIQ-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.55, ALogP 2.71, HBA 8, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: KTXPVNWIGGZAFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 446.51, ALogP 1.87, HBA 8, HBD 1, PSA 113.14, QED 0.61
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(OC)c(C#N)c4)CC3)c2c1
InChIKey: YNFJCLBTMRTMBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.53, ALogP 1.93, HBA 9, HBD 1, PSA 105.3, QED 0.56
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)n4)CC3)c2c1
InChIKey: LTEIHSGLROBHGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 433.52, ALogP 1.63, HBA 9, HBD 1, PSA 108.96, QED 0.6
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2n1
InChIKey: IIJVDKDQMHKCMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.52, ALogP 1.63, HBA 9, HBD 1, PSA 108.96, QED 0.6
Compound (SMILES): COc1cnc2ncc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: OKHVIXOIPCOUGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 1.63, HBA 9, HBD 1, PSA 108.96, QED 0.6
Compound (SMILES): Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)C[C@@H]2F)cc1C#N
InChIKey: MCTQBSWUEFTRJD-XZOQPEGZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.51, ALogP 2.65, HBA 7, HBD 1, PSA 97.74, QED 0.63
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1
InChIKey: JPVZGUIKEVQAFO-LEWJYISDSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.52, ALogP 2.18, HBA 8, HBD 1, PSA 96.07, QED 0.59
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@@H]3F)nc2N1
InChIKey: ALQSLGJWIKQNFA-DLBZAZTESA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.48, ALogP 1.46, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@H]3F)nc2N1
InChIKey: ALQSLGJWIKQNFA-SJORKVTESA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.48, ALogP 1.46, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1
InChIKey: SQKKZLYGFLBUKP-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1
InChIKey: SQKKZLYGFLBUKP-MSOLQXFVSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1
InChIKey: FRQJCTQIGUEVKQ-KNQAVFIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 1.01, HBA 10, HBD 2, PSA 119.84, QED 0.47
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N1
InChIKey: PJCLRLDOILEINS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.19, ALogP -0.15, HBA 5, HBD 4, PSA 115.73, QED 0.31
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(O)c(O)c(O)c2)C(=O)N1
InChIKey: OWZNXHRLWKYIQT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 264.19, ALogP -0.45, HBA 6, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1
InChIKey: DELWWBDBFMAAMG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 264.26, ALogP 0.01, HBA 5, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(O)c(O)c(O)c1
InChIKey: JSCYLMVAAKULLP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.26, ALogP -0.28, HBA 6, HBD 5, PSA 118.89, QED 0.21
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1O
InChIKey: RMTQELHAFRCYDW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate assessed as formation of DOPAchrome preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 95830 nM (pChEMBL 4.019999980926514)
Descriptors: MW 280.26, ALogP -0.28, HBA 6, HBD 5, PSA 118.89, QED 0.21
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2ccc(NC(=N)N)cc2)cc1
InChIKey: FPPJDOLOHHOPDF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.09, HBA 3, HBD 6, PSA 133.03, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)N)c2)cc1
InChIKey: MGYYDNYPXXHGSV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.09, HBA 3, HBD 6, PSA 133.03, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)c2cccc(NC(=N)N)c2)cc1
InChIKey: LLRZVMMMRAQQKE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.53, HBA 3, HBD 6, PSA 140.87, QED 0.29
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)N)c2)cc1
InChIKey: IIOGAAVYZZTJGR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 1.89, HBA 2, HBD 6, PSA 123.8, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(Nc2cccc(NC(=N)N)c2)cc1
InChIKey: DMAYIDOOGBLCES-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 2.04, HBA 3, HBD 7, PSA 135.83, QED 0.34
Compound (SMILES): Cl.c1cc(NC2=NCCN2)cc(Oc2ccc(NC3=NCCN3)cc2)c1
InChIKey: DQABSZBHUZQRLZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 2.22, HBA 7, HBD 4, PSA 82.07, QED 0.69
Compound (SMILES): Cl.O=C(c1ccc(NC2=NCCN2)cc1)c1cccc(NC2=NCCN2)c1
InChIKey: ADEBNFKPVHBODO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.66, HBA 7, HBD 4, PSA 89.91, QED 0.63
Compound (SMILES): Cl.c1cc(Cc2ccc(NC3=NCCN3)cc2)cc(NC2=NCCN2)c1
InChIKey: PAHRPAKNBDWNRJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 2.02, HBA 6, HBD 4, PSA 72.84, QED 0.69
Compound (SMILES): Cl.N=C(N)Nc1cccc(Oc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: PMFTYSKSPJGOBT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.24, HBA 3, HBD 6, PSA 119.04, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: WGRFGQJWSXSKER-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.35, ALogP 2.97, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
InChIKey: DYJZWLPHCDNBGR-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.66, ALogP 6.55, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: JMCBVLXQJLOJDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.33, ALogP 5.52, HBA 5, HBD 1, PSA 63.3, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: DABWKDFIQGVZIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 429.31, ALogP 5.13, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCOCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: ABUBFFJYPALUKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.31, ALogP 4.36, HBA 6, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: SXIKCDVSDDMVNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 442.35, ALogP 6.45, HBA 4, HBD 1, PSA 60.06, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC3C4CC5CC(C4)CC3C5)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: UTWNYTQISWYBSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 494.42, ALogP 6.94, HBA 4, HBD 1, PSA 60.06, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: OLLGNFVGPYHFKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.42, ALogP 7.09, HBA 4, HBD 1, PSA 60.06, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: OBOUHKKUNSSQOW-FYINFDKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 498.45, ALogP 7.58, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3CC4CC([C@H]3C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: PXPIUDRGSNAJCI-LDTOYTENSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 496.44, ALogP 7.19, HBA 4, HBD 1, PSA 60.06, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: CNBPDTSHWYACCT-VYXAIIGSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 496.44, ALogP 7.33, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: NOGWAVDJJOOOIB-ZJSRAISFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP-55,940 from CB2 receptor in CD1 mouse spleen homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.44, ALogP 7.33, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): NC(=O)c1cccc2c1OCC2
InChIKey: WJVVPYVGCDWJKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 163.18, ALogP 0.72, HBA 2, HBD 1, PSA 52.32, QED 0.66
Compound (SMILES): NC(=O)c1cc(Br)cc2c1OCC2
InChIKey: JHHRFZWCOAWUOB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 242.07, ALogP 1.48, HBA 2, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc2c1OCC2
InChIKey: GAMSIIYRKBPBNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 208.17, ALogP 0.63, HBA 4, HBD 1, PSA 95.46, QED 0.57