lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1C(=O)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIKey: BSDPLZFQYYDTBA-HIXSDJFHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.48, ALogP 1.55, HBA 5, HBD 2, PSA 73.96, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)c(C)c1
InChIKey: WYSOHZBKSQUQMK-VULFUBBASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ccc2c(c1)OCCO2
InChIKey: KUWMZQWBYDOBHB-KFQQWABASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.34, ALogP 2.93, HBA 6, HBD 2, PSA 86.33, QED 0.39
Compound (SMILES): CC1CCCC(/C=N/c2ccccc2C(=O)O)=C1O
InChIKey: XOFSAXRUSJTTMT-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 3.72, HBA 3, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): Cn1/c(=N\C(=O)COc2ccccc2)sc2ccccc21
InChIKey: ZLFDOIMWHCHRDZ-WUKNDPDISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 2.75, HBA 4, HBD 0, PSA 43.59, QED 0.75
Compound (SMILES): Cn1c(Cl)c(/C=N/OC(=O)c2ccccc2Cl)c2ccccc21
InChIKey: PMMKGYYYYJGQCO-KEBDBYFISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.2, ALogP 4.68, HBA 4, HBD 0, PSA 43.59, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C1CC12CCC2
InChIKey: BDQHXFXNYXMSEV-CXUHLZMHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.74, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: XNNRMSXIGJBYEO-OBGWFSINSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.49, ALogP 3.99, HBA 5, HBD 1, PSA 101.67, QED 0.25
Compound (SMILES): CC1(C)OC(=C/C=N/c2ccc(Cl)cc2)OC1(C)C
InChIKey: JHLMJDYXOXCYRG-LICLKQGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.77, ALogP 4.49, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: UUWRNRXRVMAYBZ-BRJLIKDPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.47, ALogP 5, HBA 6, HBD 2, PSA 75.61, QED 0.38
Compound (SMILES): CN(C)/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: CATHMCNWQJTHEW-SDNWHVSQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.31, ALogP 1.42, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1
InChIKey: SSVZJASXTFZHDH-BUVRLJJBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.51, ALogP 3.84, HBA 6, HBD 1, PSA 94.06, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2
InChIKey: FXGPZKOMGUCXQE-GIJQJNRQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.37, ALogP 3.53, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1Cl
InChIKey: CXJXCEMGMLZVRW-HMMYKYKNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.8, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: NCONQZSJSJJAMU-MVUNRXBLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.47, ALogP 4.61, HBA 6, HBD 2, PSA 92.93, QED 0.14
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cccn1C
InChIKey: UNHWOROYQCSSHY-NTEUORMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 2.09, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O
InChIKey: VLQHXQRTOROOIK-SDXDJHTJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.85, ALogP 2.74, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: BNXSGNDGMNHMFK-OEAKJJBVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17900 nM (pChEMBL 4.747000217437744)
Descriptors: MW 428.45, ALogP 1.29, HBA 11, HBD 1, PSA 131.14, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)cc2OC)c1
InChIKey: DUZAXMXMZUPHLQ-WSDLNYQXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.87, HBA 6, HBD 2, PSA 97.83, QED 0.49
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1
InChIKey: UZZQSMWNJQJJKG-NWLDUTIYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: AXAXXQZQHIVCPR-MFKUBSTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.35, ALogP 4.98, HBA 4, HBD 2, PSA 62.72, QED 0.37
Compound (SMILES): CC(/C=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)=C\c1ccccc1
InChIKey: FPCBJIVBVJNKFV-DZJHMMJTSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4296 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.57, ALogP 2.51, HBA 5, HBD 1, PSA 82.08, QED 0.53
Compound (SMILES): Cc1ccc2nc(NCc3ccccc3)c(/C=N/Cc3cccnc3)c(=O)n2c1
InChIKey: HXODNPFTNMVRAF-MFKUBSTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.45, ALogP 3.63, HBA 6, HBD 1, PSA 71.65, QED 0.52
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccc(F)cc1
InChIKey: NIIPJJWFESMUBA-LSHDLFTRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.31, ALogP 3.09, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: PPSVWPVMRLUHQD-FYJGNVAPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.86, ALogP 3.71, HBA 5, HBD 0, PSA 61.98, QED 0.46
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)cc1
InChIKey: COTJZKNZWLDJDF-WUXMJOGZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.23, ALogP 1.11, HBA 7, HBD 2, PSA 98.56, QED 0.61
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1
InChIKey: DDFXDCRIPWXMCJ-LICLKQGHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.8, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(c2ccccc2OC)CC1
InChIKey: JSAJHEAIPIKSJW-HIXSDJFHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.91, ALogP 3.46, HBA 6, HBD 1, PSA 66.4, QED 0.35
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1OC
InChIKey: HBFNFKNTSUINGR-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.46, ALogP 2.56, HBA 8, HBD 0, PSA 78.6, QED 0.6
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: GVDIXRLFARVMNE-REZTVBANSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.2, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1cs/c(=N\c2cccnc2)n1CC1CCCCC1
InChIKey: RIXLRVOYIDGBIW-VLGSPTGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 287.43, ALogP 4.07, HBA 4, HBD 0, PSA 30.18, QED 0.84
Compound (SMILES): Clc1cnc(N/N=C/c2ccco2)c(Cl)c1
InChIKey: XURKYDOASRLXEE-MKMNVTDBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.09, ALogP 3.43, HBA 4, HBD 1, PSA 50.42, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: XVLPNIQHLIYJIY-LFVJCYFKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 2.63, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1
InChIKey: RBWRBAVQTUQHOZ-LICLKQGHSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7442 nM (pChEMBL 5.130000114440918)
Descriptors: MW 317.19, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: FYTFWPSVCUIIQK-YSURURNPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 391.43, ALogP 3.84, HBA 7, HBD 2, PSA 93.65, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)C1CCCCC1
InChIKey: BOEWNRAKDPJYJK-KOEQRZSOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.56, ALogP 5.07, HBA 5, HBD 1, PSA 67.24, QED 0.32
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1
InChIKey: MHWYKDJSJSDZJP-MZJWZYIUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.55, ALogP 3.1, HBA 9, HBD 2, PSA 132.11, QED 0.14
Compound (SMILES): Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1
InChIKey: CPPSAVGMLCEKFA-LHHGBPNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.36, ALogP 5.07, HBA 5, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): CCNC(=S)N/N=C/c1cccc(C)c1
InChIKey: PGLGEXYWRURTRM-MDWZMJQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.33, ALogP 1.81, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIKey: FSCHRJLAHMPTIE-OCKHKDLRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.29, HBA 5, HBD 2, PSA 71.95, QED 0.66
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OOWQABYECCLSJN-SOYKGTTHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.54, ALogP 6.07, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): Cc1ccccc1CC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: KTBNCCJSRFOQTE-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.38, ALogP 2.75, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): CCO/C(O)=C(/C#N)c1ccnc(O)n1
InChIKey: YULQOFDEMZMBBM-VURMDHGXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.19, ALogP 0.97, HBA 6, HBD 2, PSA 99.26, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccsc1
InChIKey: KLKINMKHBTXFDI-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.39, ALogP 2.94, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): CCCCc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2
InChIKey: CISOEJCXHMYFBI-CAPFRKAQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 283.38, ALogP 3.66, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: GADAZWFVXMXGHE-NLRVBDNBSA-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 494.57, ALogP 3.1, HBA 7, HBD 2, PSA 109.33, QED 0.37
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@@H](C)O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: BVVLAMRSEPOIOD-DTIPHUQUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 546.63, ALogP 1.73, HBA 11, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): CCC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1OC
InChIKey: BFCLPUDDRHUDRX-FYJGNVAPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 350.37, ALogP 4.42, HBA 6, HBD 0, PSA 73.92, QED 0.49
Compound (SMILES): CCCCC(CCCC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: SWEKOCBDEMMMTC-PCLIKHOPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.56, ALogP 5.14, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1-n1cccc1
InChIKey: AOEQJCLFAWMUPL-UNOMPAQXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.33, ALogP 2.86, HBA 6, HBD 2, PSA 109.76, QED 0.42
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1
InChIKey: IZPIXNBGKAOSQJ-STBIYBPSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.57, ALogP 4.87, HBA 4, HBD 3, PSA 86.35, QED 0.24
Compound (SMILES): CCOC(=O)C(/C=N/c1cscc1S(=O)(=O)C(C)C)=C(/O)OCC
InChIKey: FXMKSHKVCAVZAY-UWECAAFMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.47, ALogP 3, HBA 8, HBD 1, PSA 102.26, QED 0.32
Compound (SMILES): Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(Br)cc1
InChIKey: BZAWKVVWEWIIFJ-VYYCAZPPSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.36, ALogP 4.93, HBA 5, HBD 1, PSA 68.51, QED 0.32
Compound (SMILES): O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1
InChIKey: PHCSNSQVABGBHK-RPECDIRHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.25, ALogP 3.43, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): COC(=O)c1sccc1N/N=C(\C)c1ccc(F)c(Cl)c1
InChIKey: KJGAODDKDJPDEC-CAOOACKPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.78, ALogP 4.16, HBA 5, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC
InChIKey: RIPIXEMEUCBEBX-GZTJUZNOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.36, ALogP 3.35, HBA 3, HBD 1, PSA 57.69, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)o1
InChIKey: ZDJNLONJNBZNOA-SSDVNMTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.85, ALogP 3.74, HBA 4, HBD 1, PSA 57.84, QED 0.64
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CSCc3ccc([N+](=O)[O-])cc3)c(Cl)nc2c1
InChIKey: ISGMWUXXNIUOMR-LSHDLFTRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.9, ALogP 4.19, HBA 7, HBD 1, PSA 106.72, QED 0.24
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIKey: QDXGUGCGQNEGII-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.25, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1
InChIKey: PSXAFHOPPGCNEM-AWQFTUOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.65, ALogP 4.81, HBA 6, HBD 1, PSA 93.31, QED 0.29
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cc[nH]n1
InChIKey: SVZUFNTZNDTCGG-KPKJPENVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.23, ALogP 0.51, HBA 4, HBD 2, PSA 75.07, QED 0.58
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1
InChIKey: YZKNICUWTWHQLR-FSJBWODESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.54, ALogP 3.34, HBA 8, HBD 1, PSA 90.63, QED 0.3
Compound (SMILES): CCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1
InChIKey: UPTQLJUIIWGLMU-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.37, ALogP 3.35, HBA 4, HBD 1, PSA 55.62, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccco1)C12CC3CC(CC(C3)C1)C2
InChIKey: YERIRFPGVRFZTE-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.95, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIKey: PLLHHFLQNCPMER-LZYBPNLTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.29, ALogP 3.33, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1
InChIKey: UUPJZXYNLSMDMJ-JLPGSUDCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.51, ALogP 3.47, HBA 6, HBD 1, PSA 105.14, QED 0.69
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccccc1Cl
InChIKey: QVWZKHJVVPBCMP-KPKJPENVSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.75, ALogP 2.63, HBA 1, HBD 1, PSA 27.63, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2cccc3nsnc23)c(OC)c1
InChIKey: XIFUUXSQUOEBOX-RQZCQDPDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.4, ALogP 2.86, HBA 7, HBD 2, PSA 97.73, QED 0.54
Compound (SMILES): Cc1ccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c(C)c1
InChIKey: ZBQYBEFDFKGJJV-VCHYOVAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 4.45, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: AGLHXCFVCCSSKQ-BUVRLJJBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.86, ALogP 4.61, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1
InChIKey: GEBDWZMGYKUIRX-RMLRFSFXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.58, ALogP 4.96, HBA 5, HBD 1, PSA 88.07, QED 0.31
Compound (SMILES): COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)cc1
InChIKey: FEOMOTCCLVKPQZ-ATZGPIRCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.56, ALogP 6.12, HBA 8, HBD 0, PSA 83.13, QED 0.2
Compound (SMILES): CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIKey: HQRCFDHXONQXFL-LFIBNONCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.36, ALogP 0.39, HBA 7, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): CS/C(=N\c1ccccc1)C1=C(O)OCC1=O
InChIKey: DXXWGOPKZTTZDV-QBFSEMIESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.29, ALogP 2.45, HBA 5, HBD 1, PSA 58.89, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)o1
InChIKey: IGVJUGVCKXSRPU-KEBDBYFISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.39, ALogP 3.91, HBA 6, HBD 0, PSA 60.39, QED 0.53
Compound (SMILES): N#CCC(=O)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: AHVFEHJDCPIOGU-AUEPDCJTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.25, ALogP 4.36, HBA 4, HBD 1, PSA 70.18, QED 0.52
Compound (SMILES): Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21
InChIKey: LYAFPRADHVEKKQ-SXGWCWSVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.36, ALogP 3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)Cc1c(C)n[nH]c1O)c1ccc(Cl)c(Cl)c1
InChIKey: OPSNYQADTDLWGN-REZTVBANSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.2, ALogP 2.81, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIKey: AMTSJWSKNYMYHU-PJQLUOCWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC
InChIKey: NQJFHBSKWDVTEP-YSURURNPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.26, ALogP 4.48, HBA 6, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1
InChIKey: ROIMASVNCNBDNT-KOEQRZSOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.56, ALogP 3.69, HBA 9, HBD 2, PSA 135.4, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1
InChIKey: ZBVFPIZLWPNZRY-DEDYPNTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.87, ALogP 3.75, HBA 4, HBD 1, PSA 63.46, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: DFRVZIVYWKYYEV-HKOYGPOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.07, QED 0.45
Compound (SMILES): C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1
InChIKey: NTQCTYCJCWZCGI-VBKFSLOCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.32, ALogP 2.11, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)cc2)cc1
InChIKey: OTNLSBHXSLPHLV-OPJPDEGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 534.64, ALogP 6.21, HBA 6, HBD 1, PSA 83.89, QED 0.27
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CNc1ccccc1
InChIKey: YMPSAZJWHGAVHM-NUGSKGIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.3, ALogP 2.08, HBA 11, HBD 4, PSA 169.37, QED 0.22
Compound (SMILES): COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HPFWXLCXJCLVGW-YVNNLAQVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 2.49, HBA 7, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): CC(C)=CCCC1=CCC(/C(C)=N/NC(N)=O)CC1
InChIKey: WHFWQOLTYRCHGU-SFQUDFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.38, ALogP 3.5, HBA 2, HBD 2, PSA 67.48, QED 0.44
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1
InChIKey: ZWYZYQKDQCGSOT-QGMBQPNBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.29, ALogP 1.97, HBA 6, HBD 3, PSA 112.13, QED 0.5