lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3cccc(Cl)c3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: RZOUREKDXICEDP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.88, ALogP 5.96, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIKey: ZMHSMCBMJMLQHH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 2.6, HBA 6, HBD 0, PSA 82.87, QED 0.73
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: HXCIFDQWZQOMLL-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.82, ALogP 3.55, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC)c1
InChIKey: SWLZOTOBJGNROL-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): O[C@]1(c2ccccc2)c2ccccc2N=C2NCCN21
InChIKey: FBGWKMHLBSARIC-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.32, ALogP 1.79, HBA 4, HBD 2, PSA 47.86, QED 0.83
Compound (SMILES): Cc1cc(OCC(=O)c2ccc(Br)cc2)ccc1N1C(=O)CCC1=O
InChIKey: AMECYKKGJJZQTE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.24, ALogP 3.67, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cl.N#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)c1
InChIKey: PFUKSWRZRIDIGK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.47, ALogP 3.63, HBA 6, HBD 0, PSA 70.63, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21
InChIKey: NXCSKPGYAZOLMS-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.39, ALogP 4.79, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: YQZNITMQWJCGTJ-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.54, ALogP 4.33, HBA 5, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2C)cc1OC
InChIKey: UVBLNGXELLWGNI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 3.14, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: BTRXSUBINBEVPR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.91, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3ccccc3OC)n12
InChIKey: WAWUEBBABVEGTO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 319.37, ALogP 3.59, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)c1
InChIKey: CPAPPXTVTMIKNM-UVDQGBRZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccccc3C)ccc21
InChIKey: WTAXWHKRKCFMDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 15785.1 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.67, ALogP 4.52, HBA 4, HBD 1, PSA 31.31, QED 0.38
Compound (SMILES): CCc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1
InChIKey: LZSJKABBTONJNC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 3.57, HBA 5, HBD 2, PSA 68.76, QED 0.77
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@@H]2C(=O)N1C1CCCCC1
InChIKey: VJECJPLMETXVEK-QCTDFANMSA-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 433.34, ALogP 4.3, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): O=C1CC(N2CCC(C(=O)N3CCCCC3)CC2)C(=O)N1
InChIKey: CSXDMJLTRAAJLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 0.13, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1
InChIKey: WBJXRNXVAIUOIG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.29, ALogP 1.66, HBA 5, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: VWHQJJKZZAEEJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 2.65, HBA 5, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)c(C)c1
InChIKey: SQEZCIORPPTUKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.51, ALogP 3.15, HBA 8, HBD 1, PSA 94.4, QED 0.56
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3nc2s1
InChIKey: GHKRIPFRUANHIM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.99, ALogP 4.98, HBA 7, HBD 2, PSA 88.39, QED 0.35
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCC2COc3ccccc3O2)c2ccccc21
InChIKey: BBKKZJUGRXHKAO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.51, ALogP 2.65, HBA 6, HBD 1, PSA 89.87, QED 0.42
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1
InChIKey: IROUKZOTVIDYIO-UHFFFAOYSA-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 285.35, ALogP 3.68, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(C)cc2)cc1
InChIKey: RDQBADNBPMQCKE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 369.45, ALogP 3.25, HBA 6, HBD 3, PSA 81.07, QED 0.6
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: YRPMLADWIZNDGF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.41, ALogP 0.92, HBA 9, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): N#CC(c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: JZERLPZFFVFARZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.78, ALogP 4.87, HBA 4, HBD 0, PSA 49.15, QED 0.63
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: BMPHQGFJJAYAPS-YBEGLDIGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.46, ALogP 0.17, HBA 9, HBD 0, PSA 124.35, QED 0.48
Compound (SMILES): COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: BFNUVXZMAKUHEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.53, ALogP 3.82, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): COCc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: SBRAQCNVJDHXJG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.46, ALogP 1.72, HBA 10, HBD 1, PSA 135.76, QED 0.41
Compound (SMILES): CC(=O)C(=NNc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C)C(C)=O
InChIKey: CDONZWSZJBBLAF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 3.81, HBA 6, HBD 1, PSA 101.67, QED 0.37
Compound (SMILES): CNC(=O)NC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: WMKRLEVCYOASPR-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 329.36, ALogP 1.71, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-SJORKVTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2ccccc2nc1Cl
InChIKey: GKMBRXUTSSCQHK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.81, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): c1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: PZDWMECEPSATFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.3, ALogP 4.34, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1
InChIKey: FXAGDVMBMNQSRC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 2.84, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cc(O)nc2c1cnn2Cc1ccccc1
InChIKey: NJQHKGVCXFASGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 239.28, ALogP 2.49, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(CCc1ccccc1)=N2
InChIKey: BULKAXQESNZYGS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 486.37, ALogP 3.76, HBA 6, HBD 2, PSA 92.39, QED 0.54
Compound (SMILES): CC(=O)C1C(=O)C=C(c2ccco2)CC1c1ccccc1
InChIKey: DJZZJABZXHWXKR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.32, ALogP 3.62, HBA 3, HBD 0, PSA 47.28, QED 0.81
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(O)c2)CC1
InChIKey: NKLIPAWRADVAMI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.49, ALogP 4.01, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): C=CCn1c2ccccc2n2nc(C)c(=O)nc12
InChIKey: XXXXOPZABIVELG-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.27, ALogP 1.54, HBA 5, HBD 0, PSA 52.19, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: VZFNUNJKWZJPIE-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 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIKey: GBBKVUHCQSZBSW-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.5, ALogP 3.75, HBA 5, HBD 0, PSA 37.71, QED 0.48
Compound (SMILES): CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCOCC4)nnc3c2c1
InChIKey: FOCOHUUPFOYJAN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.47, ALogP 2.58, HBA 6, HBD 1, PSA 84, QED 0.71
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCN1CCOCC1
InChIKey: QLRMEVGNRCUYHU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.32, ALogP 0.32, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(N=O)c(O)n2C
InChIKey: UGNYXRMGBNSBRR-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 206.2, ALogP 2.29, HBA 5, HBD 1, PSA 63.82, QED 0.77
Compound (SMILES): COc1ccc(OC2C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc3c(c2)OCO3)cc1
InChIKey: LDWPLYUHCYRMSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.51, ALogP 4.01, HBA 7, HBD 0, PSA 75.69, QED 0.43
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: IHZFAMPBBFDMIF-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 454.5, ALogP 3.18, HBA 6, HBD 1, PSA 94.17, QED 0.59
Compound (SMILES): CC(C)Oc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: LJHVDKUWDATTSQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 3.79, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCCCCCn1c(NC(=O)CC)nc2ccccc21
InChIKey: XQLLJACJXNKEBS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.41, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: VQOPWUHLQCZTEB-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.23, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1
InChIKey: QCYUHZXMAMTCQW-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.39, ALogP 4.06, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: MXNBOHHTKJUKCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.3, ALogP 4.87, HBA 4, HBD 1, PSA 72.24, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c1
InChIKey: OGTANSUXLIDPDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.62, ALogP 5.98, HBA 4, HBD 2, PSA 57.26, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1
InChIKey: IXFZAIVEVDGEHK-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 515.62, ALogP 1.89, HBA 9, HBD 1, PSA 97, QED 0.32
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1
InChIKey: UZPJBFFPPHBKJQ-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 452.58, ALogP 2.02, HBA 8, HBD 0, PSA 74.05, QED 0.6
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: GSIUZBDRHJIEKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 4.14, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)c(OC)c1
InChIKey: CVEPKCCPWIVETG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 347.47, ALogP 4.64, HBA 7, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIKey: AADPSPMQYLGCHH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.98, ALogP 5.4, HBA 8, HBD 0, PSA 66.24, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1
InChIKey: XDLWAKCWFJXVPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.92, ALogP 4.72, HBA 7, HBD 0, PSA 47.78, QED 0.47
Compound (SMILES): Cn1c(-c2c(N)n(CCCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: BQQWMXUYUQDOGR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.53, ALogP 5.35, HBA 6, HBD 1, PSA 74.55, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1
InChIKey: CBNDGRJUTNDINR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.72, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cc1ccc(-c2cnc(NC(=O)c3cccc(Br)c3)s2)c(C)c1
InChIKey: NDQDMYNGUCPLJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.3, ALogP 5.44, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: LDZXSQFIFVOBGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 2.15, HBA 6, HBD 1, PSA 79.19, QED 0.8
Compound (SMILES): CC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1
InChIKey: WLQVDDZRPISVKF-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 409.52, ALogP 3.06, HBA 7, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): COc1ccc(Nc2ccnc3ccccc23)cc1.Cl
InChIKey: ZBFCUPKYLZLALK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  30100 nM (pChEMBL 4.520999908447266)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1ccccc1
InChIKey: CPYKJTUVPPZYJY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1
InChIKey: LASJEFQNBBFWDM-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.49, ALogP 1.67, HBA 5, HBD 2, PSA 115.47, QED 0.66
Compound (SMILES): Br.CCCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: FMEVPWMERPCLCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 314.52, ALogP 5.09, HBA 2, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc(F)c1
InChIKey: BSUGTSVJGVHNFR-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.62, ALogP 6.18, HBA 7, HBD 2, PSA 100.61, QED 0.37
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIKey: SOKHUHXVYUCNGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.45, ALogP 3.81, HBA 7, HBD 1, PSA 90.41, QED 0.49
Compound (SMILES): CC(C)N(Cc1ccco1)N/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: HCCZXQGRXXGFJQ-GZTJUZNOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.42, ALogP 2.16, HBA 6, HBD 2, PSA 94.89, QED 0.43
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccc(Cl)cc1
InChIKey: WOEUZTGLEQYFPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.76, ALogP 4.78, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(O)c3ccccc3n2)cc1
InChIKey: OZCCWZJRVLYJHG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.51, ALogP 3.74, HBA 6, HBD 1, PSA 92.62, QED 0.48
Compound (SMILES): CCCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12
InChIKey: NRBBJNHUAQLSTQ-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 310.35, ALogP 3.64, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): C=C(CC1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H]2C[C@@H]2CCCC)CC1)c1ccccc1
InChIKey: HJSFQHMFPLOJEU-NAYUSWPISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.64, ALogP 7.58, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2
InChIKey: UWGHVTMJSFNNNN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.87, ALogP 6.78, HBA 3, HBD 1, PSA 42.24, QED 0.31
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1N1CCCC1
InChIKey: WQJVOYWMLYHYOK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 486.98, ALogP 4.4, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): O=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O
InChIKey: DKGBFEOLOMYBAT-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 456.55, ALogP 3.4, HBA 9, HBD 1, PSA 106.56, QED 0.23
Compound (SMILES): COc1ccccc1OCCn1c(SCC(=O)O)nc2ccccc21
InChIKey: TWTCEYCXVZNFQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.42, ALogP 3.3, HBA 6, HBD 1, PSA 73.58, QED 0.62
Compound (SMILES): CCc1ccc(-c2n[nH]c(SCC(=O)NC3CCCC3)n2)cc1
InChIKey: KRQFPVBCURTWOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.46, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: ROIDRLICSXUHPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.52, ALogP 3.87, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc1
InChIKey: LNJZVVFIXWMTGB-UHFFFAOYSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.87, ALogP 3.95, HBA 6, HBD 0, PSA 60.89, QED 0.47
Compound (SMILES): O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccc(Cl)cc1
InChIKey: PPHVEBAMEBQOEY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.99, ALogP 2.93, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)c(F)c(F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RUSVAUDQCUCAIP-VKSKUSHNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 671.72, ALogP 5.76, HBA 6, HBD 0, PSA 81.08, QED 0.18
Compound (SMILES): CC/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIKey: WDDBBHLNYJUTIV-BMRADRMJSA-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 370.45, ALogP 2.62, HBA 5, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC
InChIKey: PTPFJIISVDSMKY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.52, ALogP 3.95, HBA 9, HBD 3, PSA 169.46, QED 0.19
Compound (SMILES): Cc1c(C(=O)Nc2ccccn2)oc2ccccc12
InChIKey: PIGSACWYWBAHNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.27, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(SCC(=O)c3ccccc3)nn2)c1
InChIKey: QXWUFQFUNPNZCO-UHFFFAOYSA-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 336.42, ALogP 4.13, HBA 5, HBD 0, PSA 52.08, QED 0.5