lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1
InChIKey: WOEWRTWVEOTDBF-VWYPKUQYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 488.63, ALogP 3.76, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1
InChIKey: DKJIFXNUDSBPIW-UHFFFAOYSA-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 380.47, ALogP 3.62, HBA 5, HBD 2, PSA 76.02, QED 0.61
Compound (SMILES): Nc1ccccc1-c1nnc2n1CCCCC2
InChIKey: VFBYIWGNEQPFKZ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.3, ALogP 2.25, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSCc2ccccc2)no1
InChIKey: VUZNKRFSMDYGKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.33, ALogP 2.85, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: YIQFKXXUIGWLPB-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.33, ALogP 2.94, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: PPARLLQGRDACAM-UHFFFAOYSA-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 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: RAHITDISHTVNAA-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(Br)cc1F
InChIKey: UCAVJOMYEITAPJ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.2, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C
InChIKey: LXSDCEMBKVPWAW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.42, ALogP 3.86, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1
InChIKey: VRESTROMRYKCCC-UHFFFAOYSA-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 305.38, ALogP 2.83, HBA 6, HBD 1, PSA 66.28, QED 0.95
Compound (SMILES): CC(C)NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIKey: ROYVXNYEVJAOPS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 2.52, HBA 6, HBD 1, PSA 97.48, QED 0.63
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1
InChIKey: KWMAUBWWJQYZPF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.83, ALogP 3.4, HBA 3, HBD 0, PSA 53.76, QED 0.79
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCO
InChIKey: SKYBQLOFXJZRTN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.09, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: QAJGZBLGLSUJGX-UHFFFAOYSA-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 264.31, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3cnc(Cl)s3)cc2)S1
InChIKey: UVSWVBYVDOXGHP-VZUCSPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.82, ALogP 3.7, HBA 6, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1
InChIKey: NMPHCBZWLDVZIE-UHFFFAOYSA-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 351.43, ALogP 0.66, HBA 6, HBD 0, PSA 81.38, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1
InChIKey: SCFMQKOEAPCEON-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 2.27, HBA 7, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: UHKSTGCVFVHQMF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 3.11, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1nn(CC)c2nc3c(C)cccc3cc12
InChIKey: KRPOSOCRMCLWBS-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCOn1c(SC(C)C)nc2ccccc2c1=O
InChIKey: WOKWKBWTLUUFMF-UHFFFAOYSA-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 264.35, ALogP 2.35, HBA 5, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YTCWZYBBDZOIDX-UHFFFAOYSA-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 341.72, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccccc2OC)CC1.CS(=O)(=O)O
InChIKey: UKVFXHNBHZNCNQ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.57, ALogP 1.29, HBA 7, HBD 2, PSA 114.2, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIKey: HISNVIBLVGJANL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.44, ALogP 4.25, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): COC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1
InChIKey: AOOGMSSJINOAGO-UHFFFAOYSA-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 328.39, ALogP 3.15, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIKey: KQIUYIMGPZMKKZ-UHFFFAOYSA-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 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O
InChIKey: YZKXHEIMPRXCGB-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 2.69, HBA 6, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: RZMXDEOGIGKOAL-UHFFFAOYSA-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 314.37, ALogP 2.14, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CC(=O)O.O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: UQWADKVHAAQCPU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: RHWUBFJXGWSUKV-HWKANZROSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.32, ALogP 1.2, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): O=C(O)CSCC(=O)NCc1ccccc1
InChIKey: WUAKOXVBJAJEPL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.3, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccccc1-c1ccccc1
InChIKey: RCFOMKLWZQJHRT-UHFFFAOYSA-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 316.4, ALogP 4.08, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C)n2)n1
InChIKey: YVORCDPOPJSRJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.28, ALogP 2.74, HBA 3, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1cccc2ccccc12
InChIKey: XWBRYGZCWXJWAL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.48, ALogP 4.35, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: UMRGHGAXWBFUTG-UHFFFAOYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.44, ALogP 1.5, HBA 7, HBD 2, PSA 93.94, QED 0.56
Compound (SMILES): CCCn1c(O)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: IZISAVHJBRCOKI-RAXLEYEMSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.41, ALogP 2.85, HBA 8, HBD 3, PSA 123.64, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
InChIKey: HJOZZWSHMJHAKG-UHFFFAOYSA-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 381.51, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: NNZRPUIUCOENJW-UHFFFAOYSA-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 466.01, ALogP 2.43, HBA 5, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: RJCDXBLOGZFYST-UHFFFAOYSA-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 515.79, ALogP 5.22, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc32)o1
InChIKey: BCAWTJYFMQTQTN-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.26, ALogP 2.79, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CCc1c(C)sc(N=C(S)NC(C)C2CCCO2)c1C(=O)OC
InChIKey: JEIGLUDPIDMVLU-UHFFFAOYSA-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 356.51, ALogP 3.48, HBA 5, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIKey: YVFUOIYANNQWPH-DNVCBOLYSA-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 365.41, ALogP 4.23, HBA 6, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): CCOC(=O)CC1COCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIKey: CFLDSNGOVSNZFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.45, ALogP 3.21, HBA 6, HBD 0, PSA 81.87, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1csc2c1CCCC2
InChIKey: BQKRFMRTBJNUEP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1
InChIKey: AYGOEFTZPDIWFZ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.5, ALogP 3.36, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1
InChIKey: OVBVWBDMGITJNN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.38, ALogP 2.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cn1nccc1C(=O)c1ccc(Cl)cc1
InChIKey: WOZWSRNIBXHSCB-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.66, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: GHLQMGPPIZIKKF-JXAWBTAJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.63, ALogP 3.14, HBA 7, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC(C)(C)C)c1
InChIKey: UFMOLBZZFYIOKR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 0.89, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): CNC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: QMULNUWJBLMUOM-UHFFFAOYSA-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 305.29, ALogP 0.77, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1
InChIKey: JQNFBLGURADXRH-UHFFFAOYSA-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 351.37, ALogP 2.71, HBA 7, HBD 2, PSA 115.63, QED 0.42
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: AVLMHQYKRBLIBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.45, ALogP 2.89, HBA 9, HBD 0, PSA 95.81, QED 0.32
Compound (SMILES): Cn1c2c(c(O)c(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2
InChIKey: XGZJDFCICPHTEN-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.35, ALogP 2.91, HBA 4, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NN=C(N)S)c1
InChIKey: IXOJKRFUDRHUCH-UHFFFAOYSA-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 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.29
Compound (SMILES): S=C(Nc1nc2c(s1)CCCC2)NC1CC1
InChIKey: FNBPVBVRQZCYQV-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 253.4, ALogP 2.47, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): COC(=O)CSc1nc2ccc[nH]c-2n1
InChIKey: GQWJLPNKEQLIIM-UHFFFAOYSA-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 223.26, ALogP 1.17, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)NC1CCCCC1
InChIKey: DEWAGGNAHQGYBD-VOTSOKGWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 197.23, ALogP 1.08, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CC3(C)CN(C(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1
InChIKey: SNPXQLJMFIUXFX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1
InChIKey: LTTQXWUYJOIKRW-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.9, ALogP 5.23, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CCn1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c(=O)c2ccc(C)nc21
InChIKey: ANDWUWDJRCLZFH-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.44, ALogP 2.54, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): Nc1cc(OC(=O)c2ccccc2Br)nn1S(=O)(=O)c1ccccc1
InChIKey: OSJCPZAKZHSNDS-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.26, ALogP 2.68, HBA 7, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCOc2ccc(Cl)cc2)c(C)c1
InChIKey: SVWJCKBZAAIRLH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7387 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.81, ALogP 3.09, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1
InChIKey: VLDNJGOSXGJURU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.31, ALogP 3.72, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cn1c(-c2cccs2)nc2ccccc21
InChIKey: GOYUQGHNWFXXBK-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.29, ALogP 3.3, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): CCC(=O)N1CCN(c2cc(NCC3CCCO3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MNKKWTDITPJODW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 2.38, HBA 6, HBD 1, PSA 87.95, QED 0.6
Compound (SMILES): Nc1c(-c2ccccc2)cnc2cc(-c3ccccc3)nn12
InChIKey: LZGYTCYRPUXDRI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.34, ALogP 3.65, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCN(Cc4ccccc4)CC3)cc(C)nc12
InChIKey: FBTWJBDSPSQIHU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.55, ALogP 4.34, HBA 6, HBD 0, PSA 45.9, QED 0.47
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1
InChIKey: CFOKKMUMWXXDKK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.61, ALogP 5.78, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1
InChIKey: VKRFGMOQABWLTQ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 0.85, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: GLNJUZAIPKMZOH-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.48, ALogP 5.69, HBA 5, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: LXNMXVFGYLOZAM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.56, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: SHBMMHXXUIDWTC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Nc1ccccc1[As](=O)(O)c1ccccc1
InChIKey: KMSBONPJFIXZRV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 277.16
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NC4CCOC4)cc3o2)cc1
InChIKey: JOKKDLMBGMEQRK-UHFFFAOYSA-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 352.39, ALogP 2.95, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N1CCOCC1)C(=O)C2
InChIKey: UFVYTBAYGAJUQD-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.41, ALogP 1.04, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1
InChIKey: XNMNQDOKBYKDCH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): C=CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC
InChIKey: HMIAITMIMICAAW-IZZDOVSWSA-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 352.18, ALogP 3.34, HBA 5, HBD 0, PSA 57.12, QED 0.46
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIKey: OUXGHOJJHJKXHJ-HEHNFIMWSA-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 531.73, ALogP 4.87, HBA 8, HBD 1, PSA 78.95, QED 0.24
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1
InChIKey: RHAQUHTUOPOBSS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.54, ALogP 2.39, HBA 9, HBD 1, PSA 102.88, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1OC
InChIKey: GOZHKOAZMPJUGX-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1
InChIKey: JWEBEFQJHGKRSF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.44, ALogP 2.62, HBA 7, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): CC(C)C(C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: BFUNBNLRQMQOPC-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 313.36, ALogP 2.3, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: VCFATFFLNIZSTI-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 415.52, ALogP 2.23, HBA 6, HBD 0, PSA 81.38, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: IJEAMDHJBDGPQH-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.54, ALogP 4.48, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): N=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIKey: LDNYYIYBOVKMAX-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.37, ALogP 3.6, HBA 5, HBD 2, PSA 84.18, QED 0.39
Compound (SMILES): CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1
InChIKey: QUSBGZALSYYJMB-UHFFFAOYSA-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 351.52, ALogP 4.53, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC
InChIKey: ZSLUIFMYXYNWGV-UHFFFAOYSA-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 453.46, ALogP 4.2, HBA 9, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: ZKMJTCOZCCBNHH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 2.68, HBA 7, HBD 1, PSA 91.93, QED 0.68