lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VCUQGOSHXYKVAK-GBGLDMQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 440.5, ALogP 1.01, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): CC[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YPNBOLREUFQDAV-MFDZDQDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 413.43, ALogP 0.96, HBA 9, HBD 4, PSA 142.62, QED 0.45
Compound (SMILES): COc1cc(OC)cc(C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-FOYDDCNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: QFKNCDASCSXLHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 297.28, ALogP 2.3, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1Br
InChIKey: ARRWUJZVQQLDKY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.21, ALogP 2.65, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: MJVHVNHJBROUMO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cc(Cl)cc(Cl)c1
InChIKey: ZSKBSZYXFDTXEJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1c(Cl)cccc1Cl
InChIKey: YWBXKOBRZVULLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)Cc1c(C)n[nH]c1C
InChIKey: YGEVUGANRAVMCQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.78, ALogP 2.85, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cc(F)ccc1Cl
InChIKey: WUPMBFQJRDOFEY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.75, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)(C)C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: HFXJRGNOOFMIQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.83, ALogP 3.67, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: ARXJOBQZTFDFQI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.26, ALogP 2.57, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: DGIONNLHBPBPEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.78, ALogP 2.85, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1c(F)cccc1Cl
InChIKey: FIKKGBKRPQACIT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.75, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cc(Cl)ccc1Cl
InChIKey: UCBYVPDYDHMQTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 312.2, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)Cc1c(C)noc1C
InChIKey: SLLQXBTURLWYHA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.77, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: NZKCXDSLTKZUMC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.77, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: KMEDOBPXQBKELU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 313.18, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccccc1Br
InChIKey: GUEYAIMWTLPFCP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.19, ALogP 2.91, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccccc1Cl
InChIKey: NOUCMLMFPZRSSS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.74, ALogP 2.8, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1c(F)cccc1Cl
InChIKey: ZSNJVYLZGXTNRR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.73, ALogP 2.94, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1c(Cl)cccc1Cl
InChIKey: XDLHPBLZAFTEAP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.18, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ADSQSKAMXZANBS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.74, ALogP 3.82, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIKey: DKSOLQCOVKHEBO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.28, ALogP 3.31, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: SEJDWHZNIDDXLR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.31, ALogP 2.9, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)N[C@H]1CCCc2ccccc21
InChIKey: UGZPNFREQLBWTM-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 2.76, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)cc1Br
InChIKey: KXJKNOBOMBUTII-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.18, ALogP 3.05, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: OWTKSUCAGXUCTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 314.72, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1ccccc1CNC(=O)Cc1c(C)noc1C
InChIKey: FBYSMDXDBCZLFV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.32, ALogP 2.46, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(Cl)c1Cl
InChIKey: VMCHUHJKTNNEDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 313.18, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)cc1F
InChIKey: SZFUZZUIGCXNJG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.27, ALogP 2.43, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)c(C)c1
InChIKey: DOLGCAVYLUVCJC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 271.36, ALogP 2.5, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1ccc(F)c(CNC(=O)Cc2c(C)n[nH]c2C)c1Cl
InChIKey: WFDFNUCRGNOMFC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.77, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Br)cc1F
InChIKey: PKKJOKXOPXDFEK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.2, ALogP 2.79, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(Cl)cc1
InChIKey: BKGMNEZKYDWAJA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.74, ALogP 2.8, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)Cc2c(C)noc2C)c(C)c1
InChIKey: RFPOZVAEWBCLKJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.35, ALogP 2.77, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1ccc(Cl)c(CNC(=O)Cc2c(C)n[nH]c2C)c1F
InChIKey: JOCMRYVENGVLTP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.77, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)Cc2c(C)noc2C)c(F)c1F
InChIKey: FDMSECPWNYUTGS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.3, ALogP 2.74, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1cc(Cl)ccc1CNC(=O)Cc1c(C)noc1C
InChIKey: VVGMKDYJMGNJDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.77, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1cc(F)ccc1CNC(=O)Cc1c(C)noc1C
InChIKey: JQUOUYWQUNNETD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(F)c1C
InChIKey: YNVPNGOKBMVNLT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1ccc(CNC(=O)Cc2c(C)noc2C)c(F)c1
InChIKey: CATPRMSYJZSXCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1cccc(CNC(=O)Cc2c(C)noc2C)c1C
InChIKey: JTPKQTADTORNFL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.35, ALogP 2.77, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1ccc(F)c(CNC(=O)Cc2c(C)noc2C)c1Cl
InChIKey: MBOIELVIFVUSKY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.76, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1ccccc1CNC(=O)Cc1c(C)n[nH]c1C
InChIKey: IZKFGWPYADAGCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 257.34, ALogP 2.19, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(C(F)(F)F)c(F)c1
InChIKey: XDKUQVQPAGTQSM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.28, ALogP 3.31, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1F
InChIKey: RNQBWZHPCGVHGK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 330.28, ALogP 3.31, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(Cl)c1F
InChIKey: GDFQOMIFXYGUNX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.73, ALogP 2.94, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(F)c(Cl)c1F
InChIKey: GYJAJKMGRTZZSS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.72, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1C
InChIKey: SIIIEYSMZWLPIX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.32, ALogP 3.48, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): CCc1noc(CC)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: SLAXDHMHZPIJMJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.78, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CC(C)c1noc(C(C)C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: DAYKUCWIONQITL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.84, ALogP 4.57, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CCc1n[nH]c(CC)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: XETDZKLEELCOJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 325.33, ALogP 2.81, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c(C(C)C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: LTVOLOGJAIWGSQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.39, ALogP 3.93, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(F)(F)F)c1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: RHZZVTGNHLWFTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.72, ALogP 4.27, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1n[nH]c(C(F)(F)F)c1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: CWJZVZGUWJRQLK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.7, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1Cl
InChIKey: VSHSFPHRJGTTPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4015 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.84, ALogP 3.48, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3NCCCOc1ccc(F)cc1
InChIKey: IBOYZSVLHCWLHP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using Biotinylated H4 derived peptide and [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.45, ALogP 5.05, HBA 2, HBD 2, PSA 37.05, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(N)c(C)c1
InChIKey: XBTWVJKPQPQTDW-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.28, ALogP 2.42, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccccn1
InChIKey: YKQONSWBHGBDSB-XFXZXTDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NO)c1sc2ccccc2c1Cl
InChIKey: HRXULFWGEYSULN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys(R) as substrate by fluorimetric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 227.67, ALogP 2.67, HBA 3, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: KQHYPLWEHYCWSZ-LZYBPNLTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.3, ALogP 2.46, HBA 4, HBD 0, PSA 43.07, QED 0.74
Compound (SMILES): O=C1CN(Cc2ccccc2)c2ccccc2N1
InChIKey: BSCQZYGHGGBKLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 238.29, ALogP 2.65, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC1=NN(c2ccc3cccc(O)c3n2)C(=O)C1
InChIKey: IOKQCNDJCWGRCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.05, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): Oc1ccc2ccccc2c1/N=N/c1nccs1
InChIKey: IOMXCGDXEUDZAK-FOCLMDBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CC(=O)C(C(C)=O)C1=CC(=O)C(=O)c2ccccc21
InChIKey: WWECOBNPQNBCQM-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 256.26, ALogP 1.63, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): Cc1cccc(NCc2ccc(O)c3ncccc23)n1
InChIKey: BJESPHSCSQTISN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Oc1ccc(Cn2cnc3ccccc32)c2cccnc12
InChIKey: NATLUQYUVYCKGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 275.31, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc[nH]n1
InChIKey: KMDHNWTYSTVILC-RQZCQDPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 2.03, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1
InChIKey: MDQRZVTXYYTTLF-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.36, ALogP 3.65, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1
InChIKey: RUSKBXHCDOTPQX-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.34, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O
InChIKey: SVDSQTDJNMFDDT-QGOAFFKASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 297.36, ALogP 2.25, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1O
InChIKey: JUAGSUBXSCUKRO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1
InChIKey: ISUIGAVIOQMGCY-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.76, ALogP 3.56, HBA 6, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: QDXMFCZLMYCHCL-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 308.17, ALogP 3.54, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1
InChIKey: UWUUPMGADYENFH-UDWIEESQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1ccc(O)c2ncccc12
InChIKey: UWZHMPZOPZIOBH-FYJGNVAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: AVZUMYQYDQLHFF-UDWIEESQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.77, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.57
Compound (SMILES): CCOC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: UPIPDRLDUWZTNB-OCKHKDLRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.27, ALogP 4.05, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1OC
InChIKey: MWQDYWIWJRWUBC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 329.32, ALogP 0.06, HBA 9, HBD 0, PSA 101.13, QED 0.67
Compound (SMILES): O=c1c(Oc2ccccc2Br)coc2cc(O)ccc12
InChIKey: CAUVAHLBBURONH-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 3707 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.14, ALogP 4.05, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): Clc1cccc(CNC2=Nc3ccccc3NC23CCNCC3)c1
InChIKey: YAFQFNOUYXZVPZ-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.86, ALogP 3.71, HBA 4, HBD 3, PSA 48.45, QED 0.78
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O
InChIKey: ZPWJWOWWNGHPGK-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.37, ALogP 3.98, HBA 5, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br
InChIKey: JPRKZUOLLPBRCW-CAOOACKPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCOCC2)ccc2cccnc12
InChIKey: TWFDNMVGHYWJHC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.84, ALogP 4.02, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: LDOMGDKVTKQVGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 359.43, ALogP 2.86, HBA 6, HBD 1, PSA 89.02, QED 0.77
Compound (SMILES): Cc1ccnc(NC(c2ccc3cccnc3c2O)c2sccc2C)c1
InChIKey: HMRFJTICBMUXDH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: The following example describes an assay that measured the ability of compounds to inhibit the binding of p53 to MDM2 using the AlphaScreen assay technology (PerkinElmer). The following protocol is an adaptation of the method described by H. R. Lawrence et al. (Bioorg. Med. Chem. Lett. 19 (2009) 3756-3759). Recombinant, truncated, human, N-terminal GST-MDM2 (aa 1-150) was obtained from GeneScript. Wild-type, full length human N-terminal 6-his p53 was purchased from SignalChem.Resulting in a final reaction volume of 24 μl PBS, 0.1% Tween-20, and 10% glycerol, 30 ng of MDM2 was added, followed by the addition of 10 of compound diluted in 100% DMSO that provided a final DMSO concentration of 4%. 30 ng of p53 was then added, mixed, and incubated at room temperature for 1 hour. Glutathione donor beads and Nickel acceptor beads (0.5 μg each; PerkinElmer) were added under subdued lighting conditions to a final reaction volume of 30 μl/well in a 96 well, ½ volume Proxima plate.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2Cl)ccc2cccnc12
InChIKey: RGPCTXYEMALQFR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: The following example describes an assay that measured the ability of compounds to inhibit the binding of p53 to MDM2 using the AlphaScreen assay technology (PerkinElmer). The following protocol is an adaptation of the method described by H. R. Lawrence et al. (Bioorg. Med. Chem. Lett. 19 (2009) 3756-3759). Recombinant, truncated, human, N-terminal GST-MDM2 (aa 1-150) was obtained from GeneScript. Wild-type, full length human N-terminal 6-his p53 was purchased from SignalChem.Resulting in a final reaction volume of 24 μl PBS, 0.1% Tween-20, and 10% glycerol, 30 ng of MDM2 was added, followed by the addition of 10 of compound diluted in 100% DMSO that provided a final DMSO concentration of 4%. 30 ng of p53 was then added, mixed, and incubated at room temperature for 1 hour. Glutathione donor beads and Nickel acceptor beads (0.5 μg each; PerkinElmer) were added under subdued lighting conditions to a final reaction volume of 30 μl/well in a 96 well, ½ volume Proxima plate.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccccc3Cl)nc21
InChIKey: NYNHWFREQFXWFA-RSVOXEIVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.39, ALogP 4.06, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3cccc(Cl)c3)nc21
InChIKey: JBPIBLYOBJVHKF-CQRLQNNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.39, ALogP 4.06, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccc(-c4ccccc4)cc3)nc21
InChIKey: IHHSUJKYJJRZKL-FZNLZUNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 548.05, ALogP 5.07, HBA 7, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3)nc21
InChIKey: FYDDTVMINURRAI-IRYUZJHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.53, ALogP 2.79, HBA 7, HBD 3, PSA 96.09, QED 0.4
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3Cl)nc21
InChIKey: ABFQFLRHGIKUFY-BKVHWLPGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.98, ALogP 3.45, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UONWOFLMKIUIRZ-XLIKFSOKSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 666.78, ALogP -0.13, HBA 7, HBD 4, PSA 224.48, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: FYDGIPZGOAHZLU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.48, ALogP 2.05, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIKey: KXVZGLRVLDSZFX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.36, ALogP 0.41, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: GKYUMQAHUKCTFF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIKey: PAVNCPWGPWLGKA-GOSISDBHSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: DJMTYLNAGSTKIS-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIKey: PAVNCPWGPWLGKA-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66