lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: AHGIEZMUQVGFGP-MYBSNCHESA-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 366.38, ALogP 3.93, HBA 6, HBD 2, PSA 108.63, QED 0.39
Compound (SMILES): COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)c1
InChIKey: GGSJWWGIRCWMOF-DQRAZIAOSA-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 436.6, ALogP 3.26, HBA 5, HBD 0, PSA 76.04, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(Cl)c(/N=C/c2ccc(O)cc2O)cc1Cl
InChIKey: NBIAVKTYKGNWND-CNHKJKLMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.18, ALogP 4.11, HBA 4, HBD 3, PSA 81.92, QED 0.74
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIKey: PMMXKYYFESLKBS-XNTDXEJSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.28, ALogP 1.95, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): N#Cc1ccc(CO/N=C/c2ccccc2)cc1
InChIKey: IGMHUEZBYRTJAB-GZTJUZNOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 236.27, ALogP 3.11, HBA 3, HBD 0, PSA 45.38, QED 0.6
Compound (SMILES): O/N=C1/CCc2nonc2/C1=N/O
InChIKey: PRTJFTGODFUJKR-KJQZNICHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.14, ALogP 0.02, HBA 7, HBD 2, PSA 104.1, QED 0.43
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccccc1F
InChIKey: IHHJYCXAPFPWCW-KPKJPENVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 225.29, ALogP 2.11, HBA 1, HBD 1, PSA 27.63, QED 0.47
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1cccc2ccccc12
InChIKey: CCZCUOXUPSADPZ-HZHRSRAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 3.17, HBA 4, HBD 2, PSA 83.7, QED 0.5
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccco1
InChIKey: LRTCEGYIQOZDHH-RIYZIHGNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.31, ALogP 2.1, HBA 7, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CC1SC(N/N=C/c2cccc([N+](=O)[O-])c2)=NC1=O
InChIKey: IPAPCBPGTDDAJH-WUXMJOGZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.29, ALogP 1.54, HBA 6, HBD 1, PSA 96.96, QED 0.51
Compound (SMILES): CN(C)/N=C/c1c(O)ccc2ccccc12
InChIKey: OVCCZKXWKGCVJO-NTEUORMPSA-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 214.27, ALogP 2.44, HBA 3, HBD 1, PSA 35.83, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1
InChIKey: IBDDNQWSLXFQLH-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.53, ALogP 1.96, HBA 6, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CCCCC/C(=N\O)c1c[nH]c2ccccc12
InChIKey: VPLAUPXLCAYMRE-JQIJEIRASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 3.93, HBA 2, HBD 2, PSA 48.38, QED 0.35
Compound (SMILES): Cc1c(NC(=O)C(=O)/C=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: JAKIYHGJOHYVEL-GHRIWEEISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.4, ALogP 2.59, HBA 6, HBD 2, PSA 93.33, QED 0.41
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: LRAQUOUTPLKULV-VCHYOVAHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.34, ALogP 2.86, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): O=C(c1cccc2c1-c1ccccc1/C2=N/O)N1CCCCC1
InChIKey: MBWOTAXKUVDVNQ-ZZEZOPTASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 40680 nM (pChEMBL 4.389999866485596)
Descriptors: MW 306.37, ALogP 3.52, HBA 3, HBD 1, PSA 52.9, QED 0.55
Compound (SMILES): CC(/C=C(\O)c1ccc(C)o1)=N\c1ccc2c(c1)OCO2
InChIKey: CJWGSJRYWDXDEI-RJXMQGAQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 4.01, HBA 5, HBD 1, PSA 64.19, QED 0.68
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: PSVSMZYIHLCNPG-MKMNVTDBSA-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 321.36, ALogP 1.93, HBA 7, HBD 1, PSA 102.42, QED 0.52
Compound (SMILES): Cc1c(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C
InChIKey: KLGNNRWWNAHGJY-UFFVCSGVSA-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 333.39, ALogP 2.63, HBA 4, HBD 0, PSA 54.67, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccccc2)cc1
InChIKey: CKDPAQMRGIZDGB-OEAKJJBVSA-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 372.38, ALogP 5.21, HBA 6, HBD 0, PSA 77.83, QED 0.35
Compound (SMILES): O=C1CCCC/C1=N\Nc1ccc(C2CCCCC2)cc1
InChIKey: WVJGWRKHMBUKCJ-LVZFUZTISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.4, ALogP 4.65, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: KQTFYBIPVSPILB-GATIEOLUSA-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 433.42, ALogP 3.11, HBA 8, HBD 1, PSA 108.34, QED 0.28
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)c1
InChIKey: GSEVBZWDBXPRMP-FBCYGCLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.28, ALogP 1.74, HBA 7, HBD 1, PSA 91.73, QED 0.85
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: ZOLVVOAWGVGXDU-LZYBPNLTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.81, ALogP 3.35, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)ccc1O
InChIKey: JQISMEHDJHLMNK-CAOOACKPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.33, ALogP 0.15, HBA 6, HBD 3, PSA 109.25, QED 0.41
Compound (SMILES): O=C1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2)C1
InChIKey: YWYPMOMIUXIMAF-LFIBNONCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.74, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)nc2ccccc21
InChIKey: VJSIAWNGCMJTBU-SRZZPIQSSA-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 414.49, ALogP 3.02, HBA 8, HBD 2, PSA 97.97, QED 0.33
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: RUYGSKWSIYJDFW-MTDXEUNCSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.53, ALogP 3.92, HBA 5, HBD 1, PSA 57.17, QED 0.44
Compound (SMILES): Cc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2
InChIKey: ITLUALADFBZOPF-GHRIWEEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 2.63, HBA 3, HBD 2, PSA 61.27, QED 0.6
Compound (SMILES): CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)OC1=O
InChIKey: XOPNTYWNEXAJCP-VGOFMYFVSA-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 285.3, ALogP 0.31, HBA 6, HBD 2, PSA 120.08, QED 0.33
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIKey: YEINLMJUZDUWJU-XDHOZWIPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.32, ALogP 4.54, HBA 5, HBD 1, PSA 64.19, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)/C(O)=C\C2=NC3(CCCC3)Cc3ccccc32)cc1
InChIKey: GWFBGQZILAGMJH-HXJZNRPVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 4, HBA 5, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIKey: VRVJCKHTHVSUIN-UFFVCSGVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.36, ALogP 2.98, HBA 4, HBD 2, PSA 75.71, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: TVKUPSWHGFQZGE-DEDYPNTBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.49, ALogP 2.32, HBA 5, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1O
InChIKey: WCVITAYULWQTNW-MHWRWJLKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52130 nM (pChEMBL 4.2829999923706055)
Descriptors: MW 276.34, ALogP 2.43, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): COC(=O)N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: HBTHMBSVXCSDLZ-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.31, ALogP 2.32, HBA 7, HBD 1, PSA 95.45, QED 0.4
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C
InChIKey: WDKMRWHYOASBJV-DARPEHSRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.54, ALogP 5.08, HBA 5, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3)cc2)cc1OC
InChIKey: MCONAJWAQHMYIA-QBLBRXERSA-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 430.46, ALogP 4.09, HBA 6, HBD 1, PSA 86.22, QED 0.19
Compound (SMILES): C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F
InChIKey: ZTDZZLGMWJSUTL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.27, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: VWQTXICICFNBFF-DNTJNYDQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.2, ALogP 4.4, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): C/C(=N/OC(=O)C1CC1c1ccccc1)c1ccccc1
InChIKey: USZMRMOXPZKKKA-UYRXBGFRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.34, ALogP 3.76, HBA 3, HBD 0, PSA 38.66, QED 0.49
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccccc2)nc1-c1ccc(C)cc1
InChIKey: BJQNNCGQNJWQMZ-UDWIEESQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.45, ALogP 4.52, HBA 5, HBD 2, PSA 66.38, QED 0.52
Compound (SMILES): N#CC1=C(/C=N/c2ccccc2O)CCC1
InChIKey: QKFDBUSVSBMXRI-OQLLNIDSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.25, ALogP 3.1, HBA 3, HBD 1, PSA 56.38, QED 0.77
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1
InChIKey: BAGCMQKEVVNKDU-STHKOIKCSA-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 336.42, ALogP 3.96, HBA 4, HBD 2, PSA 70.14, QED 0.55
Compound (SMILES): CNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1
InChIKey: RSODLBOCPBKSNW-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.49, ALogP 0.97, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): O=C1CN(Cc2ccccc2)/C(=N\Cc2ccco2)S1
InChIKey: RKDCAMBUTXTWEP-FOCLMDBBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.91, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2cc(C)cc(C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: URGOGHDWQNZVFF-CVKSISIWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.56, ALogP 3.92, HBA 7, HBD 1, PSA 103.29, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccco1
InChIKey: PGMUYVZMPKMYNI-HYARGMPZSA-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 356.39, ALogP 3.9, HBA 5, HBD 1, PSA 72.42, QED 0.44
Compound (SMILES): CCC(=O)/N=c1/n(C)c2ccccc2n1CCOc1ccccc1
InChIKey: OJJRZSYJDFTULP-VXPUYCOJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 2.9, HBA 4, HBD 0, PSA 48.52, QED 0.72
Compound (SMILES): CC(/C=N\NC(=O)c1cc(C)oc1C)=C\c1ccccc1
InChIKey: PLRWPXYXIJQSFV-WIKNKFEFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.72, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)(C)OC1=O
InChIKey: SDLIGKPJXPUZRT-SXGWCWSVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.35, ALogP 1.09, HBA 6, HBD 2, PSA 120.08, QED 0.33
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(C)cc2)nc1-c1ccc(C)cc1
InChIKey: MHEOVJXBVWPLCR-CIAFOILYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.47, ALogP 4.83, HBA 5, HBD 2, PSA 66.38, QED 0.5
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(Oc2ncccn2)c1
InChIKey: GWVFKFGLDOMNKY-NUGSKGIGSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.3, ALogP 2.31, HBA 8, HBD 1, PSA 108.28, QED 0.7
Compound (SMILES): O=C(O/N=C1\CCCc2ccccc21)C1CC1
InChIKey: YWOVITDCRASAHU-FYWRMAATSA-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 229.28, ALogP 2.68, HBA 3, HBD 0, PSA 38.66, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1
InChIKey: PMVUVKRCJRHRRY-JMIUGGIZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.43, ALogP 1.75, HBA 5, HBD 2, PSA 106.55, QED 0.51
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WESIUTCJOGQJMV-WJDWOHSUSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 302.28, ALogP 2.73, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): Cc1cc(C)c(OCC(=O)N/N=C/c2ccco2)c(C)c1
InChIKey: CIESUVJYMQWROD-RQZCQDPDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.33, ALogP 2.73, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): Cc1c(/N=C/N2CCOCC2)c(=O)n(C)c(=O)n1C
InChIKey: MMEJZMZZWDEZMZ-MDWZMJQESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP -0.62, HBA 6, HBD 0, PSA 68.83, QED 0.53
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1
InChIKey: TVQDTDRDHPFHTJ-FLFQWRMESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.51, ALogP 4.29, HBA 5, HBD 1, PSA 76.99, QED 0.6
Compound (SMILES): COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: VDBJRFMNGPOAJV-JJIBRWJFSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.48, ALogP 4.25, HBA 5, HBD 2, PSA 89.02, QED 0.54
Compound (SMILES): C=CCNC(=S)/N=c1/scc(C)n1C
InChIKey: TUKOWXKCFMPUDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.36, ALogP 1.36, HBA 3, HBD 1, PSA 29.32, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2nnc(O)nc2O)cc1
InChIKey: TUPIECYEFGVXES-MKMNVTDBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.35, ALogP 0.53, HBA 9, HBD 3, PSA 129.82, QED 0.4
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3/C2=N/c2ccc(Br)cc2)cc1
InChIKey: NNDMYIUFZWOKBY-FLFQWRMESA-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 406.28, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): Cn1c(C(=O)N/N=C/c2ccccc2)cc2ccccc21
InChIKey: VDXFWTPZWJJCIZ-LDADJPATSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.33, ALogP 2.94, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1
InChIKey: CTNHJYTWFQEUQJ-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.27, ALogP 2.09, HBA 2, HBD 2, PSA 57.25, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IWNVYFWAHAVSDC-LZYBPNLTSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.27, ALogP 1.07, HBA 6, HBD 2, PSA 126.84, QED 0.47
Compound (SMILES): COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(F)cc1F
InChIKey: AQUBWTGZNVJTJU-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.35, ALogP 3.96, HBA 5, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccncc1.Cl
InChIKey: JNKYTNDBPVXKKZ-XZISABOOSA-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 321.34, ALogP 1.88, HBA 5, HBD 2, PSA 101.85, QED 0.44
Compound (SMILES): Sc1nncn1/N=C/c1ccccn1
InChIKey: JPRWONFVOMMCIS-VZUCSPMQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.25, ALogP 0.84, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): CC(C)C12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2
InChIKey: LAVFTOHTLNEDQQ-HEHNFIMWSA-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 341.46, ALogP 2.07, HBA 4, HBD 2, PSA 59.97, QED 0.83
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)c(C)c1
InChIKey: RNBFEORVUIHSTJ-HMMYKYKNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.41, ALogP 3.52, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): COc1ccc(OCC(=O)N/N=C/C=C/c2ccccc2)cc1
InChIKey: GQAVYFLPZQEDOM-ULKOKDFMSA-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 310.35, ALogP 2.89, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: NVQONXZSWWCABJ-LICLKQGHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.28, ALogP 3.72, HBA 3, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): COc1cccc(/C(C)=N/N=C(\C)c2cccc(OC)c2)c1
InChIKey: LMCPRWZQDNXFNB-IWGRKNQJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.37, ALogP 3.94, HBA 4, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): COC(=O)N/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: IKASPFLUPXITON-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.31, ALogP 2.92, HBA 4, HBD 1, PSA 55.62, QED 0.7
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: DOXJGRXMHYIHST-LSHDLFTRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.26, ALogP 3.71, HBA 5, HBD 1, PSA 72.17, QED 0.54
Compound (SMILES): CCCCCCCCNC1=CC(=O)CC(C)(C)C1
InChIKey: MPTYCSJLYZKNAL-UHFFFAOYSA-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 251.41, ALogP 4.21, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): C/C(=N\Cc1ccc2c(c1)OCO2)C1=C(O)c2ccccc2C1=O
InChIKey: AETQJEROECNPMJ-RGVLZGJSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.54, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC
InChIKey: VPFPADAQJZNALP-LSHDLFTRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.39, ALogP 2.19, HBA 8, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): Nc1nonc1C(=O)N/N=C\c1cc2c(cc1Cl)OCO2
InChIKey: RPCBWZGEZJCZGT-BNNQUZSASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.67, ALogP 0.8, HBA 8, HBD 2, PSA 124.86, QED 0.63
Compound (SMILES): C/C(=N/OC(=O)C1CC12CCC2)c1ccc(Br)cc1
InChIKey: XFDRXGVMZOCPRW-YVLHZVERSA-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 322.2, ALogP 3.91, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): C=CCN1/C(=N/C(=O)CCC(=O)O)SC2CS(=O)(=O)CC21
InChIKey: XUOWZDVGVYVYKW-SEYXRHQNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.4, ALogP 0.13, HBA 5, HBD 1, PSA 104.11, QED 0.71
Compound (SMILES): CC(/C=N\Nc1n[nH]c2c3cccc(C)c3nc-2n1)=C\c1ccco1
InChIKey: VOEBUYJFBQWIIK-AWRNHSHYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.37, ALogP 3.86, HBA 6, HBD 2, PSA 91.99, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)cc1
InChIKey: FILBHWBTFTVKNN-SCQXFAKPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.4, ALogP 2.65, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIKey: ZAMAHQCHRFBZHP-YBFXNURJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.41, ALogP 3.46, HBA 6, HBD 0, PSA 52.3, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)ccc1O
InChIKey: YLEJSVKDJVLGRL-LPYMAVHISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.48, ALogP 2.33, HBA 7, HBD 2, PSA 121.44, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1/N=C/N1CCOCC1
InChIKey: WWENXMDAEOVSAZ-ZTKZIYFRSA-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 436.52, ALogP 5.33, HBA 5, HBD 0, PSA 66.69, QED 0.3
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1
InChIKey: OILYBYLURYHYGD-UFFVCSGVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.32