lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCCc3ccccn3)o2)cc1
InChIKey: KWQJBXQXVIOYCN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 3.57, HBA 5, HBD 1, PSA 74.74, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: LWZDWWHTSPBFFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 12538.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 3.55, HBA 7, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NNC(=O)COc3cccc4ccccc34)CC2)n1
InChIKey: AXFOYPGERCDPAG-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 419.49, ALogP 2.38, HBA 6, HBD 2, PSA 96.45, QED 0.62
Compound (SMILES): CCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1
InChIKey: CSFWCRQWVYSUCN-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 311.34, ALogP 2.27, HBA 6, HBD 0, PSA 66.24, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1cccnc1
InChIKey: QAIBLNWRHVBMAN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.36, ALogP 1.77, HBA 7, HBD 1, PSA 100.74, QED 0.82
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1
InChIKey: KQMOTYYULFGANT-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 312.76, ALogP 3.56, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): O=C1CCCc2oc3c(c21)CCCC3
InChIKey: OYDGPUASTGBUQY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 190.24, ALogP 2.68, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: QQMUWENQYHHSEE-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 511.54, ALogP 4.18, HBA 10, HBD 1, PSA 147.05, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)=CC1(C)C
InChIKey: MLFRVJMBCLJAQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.48, ALogP 2.9, HBA 7, HBD 1, PSA 112.07, QED 0.7
Compound (SMILES): O=C(NC(=S)Nc1ccc2ncccc2c1)c1ccccc1
InChIKey: SAWCSOLPWGGICX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCCc3cccnc3)no2)cc1C
InChIKey: BXGLGXUKYUJLPZ-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 351.41, ALogP 3.24, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): O=c1oc2cc(Br)ccc2n1CSC1=NCCS1
InChIKey: FVOTWTZAEDTKJR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.24, ALogP 3.15, HBA 6, HBD 0, PSA 47.5, QED 0.84
Compound (SMILES): CCc1ccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)cc1
InChIKey: CBDMMLUXXBUSJP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.38, ALogP 2.96, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1
InChIKey: ALPRWQDESPOSQC-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 298.8, ALogP 2.12, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4cccnc4n3C)sc2c1
InChIKey: NGLUSXHDTJGONE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.47, ALogP 3.32, HBA 8, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C
InChIKey: GHNZBABTEPVDBG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.34, ALogP 1.75, HBA 7, HBD 1, PSA 106.94, QED 0.57
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)Nc2ccc(Br)cc2)=C(C#N)C12CCCCC2
InChIKey: DWQTXLQHPLDCMH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.39, ALogP 4.1, HBA 6, HBD 3, PSA 114.73, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)CC2=Nc3ccccc3NC=C12
InChIKey: ZKTPNILDBQEYPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.31, ALogP 3.81, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: UWZNZESRCZDAID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.8, ALogP 2.94, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): CCSC1=C(C#N)C(=O)n2c1cc1c2CCCC1
InChIKey: BBWNVXBQSLSVLW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 3.01, HBA 4, HBD 0, PSA 45.79, QED 0.82
Compound (SMILES): CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: OVVJEAXJBXVSEO-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 434.56, ALogP 4.64, HBA 6, HBD 0, PSA 58.97, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2O)cc1
InChIKey: GZLKISCNETTXSU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.8, ALogP 3.74, HBA 4, HBD 1, PSA 67.26, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C\N(C)C)cc1
InChIKey: CHDVKJGNCQECBB-QINSGFPZSA-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 378.46, ALogP 3.5, HBA 6, HBD 0, PSA 58.03, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)CSc1ncnc2c1nnn2Cc1ccccc1Cl
InChIKey: GQZLCWFCWFIVCT-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 390.9, ALogP 2.93, HBA 7, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=O)[nH]c2c1
InChIKey: WYUNRUMHEVHWEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.33, ALogP 1.12, HBA 6, HBD 2, PSA 118.46, QED 0.58
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccccc4OC)oc(=O)c23)cc1
InChIKey: JOMVZNNWFRXFAA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.41, ALogP 4.6, HBA 6, HBD 0, PSA 61.56, QED 0.53
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2cccc(Cl)c2)cc1
InChIKey: HWMGCIBPEVSOIV-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 364.92, ALogP 5.01, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): CSc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1
InChIKey: PAEMUPAAAZAEMO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.43, ALogP 5.02, HBA 5, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: MCQVEEGFMWMADZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.44, ALogP 4.41, HBA 5, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NC1CC1
InChIKey: DPWUWTCLAXTDTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.47, ALogP 3.36, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC
InChIKey: ZNMOFZUBBULFLY-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 394.49, ALogP 2.97, HBA 6, HBD 1, PSA 77.1, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1
InChIKey: AFIWQAOOUPKHRP-BQYQJAHWSA-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 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: STSCIXHAFALHEE-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 415.45, ALogP 2.18, HBA 7, HBD 2, PSA 115.56, QED 0.52
Compound (SMILES): CC(C)Cn1c(-c2cccs2)nc2ccccc21
InChIKey: WWVYTOAJWOLNPK-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 256.37, ALogP 4.42, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1
InChIKey: JHJANECTTGXRKJ-UHFFFAOYSA-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 307.37, ALogP 1.87, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): Cc1ccoc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: PXWKKEYMYCPCOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.74, ALogP 2.99, HBA 5, HBD 2, PSA 97.41, QED 0.48
Compound (SMILES): COC(=O)C1(C)NC(=O)c2ccccc2N1
InChIKey: VHRUQWSTIHVTMQ-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 220.23, ALogP 0.73, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc1
InChIKey: YPPLXPMBZPAKTD-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 361.4, ALogP 2.91, HBA 6, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): Cn1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cn1
InChIKey: ONJCLVDPIZTGEX-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 321.43, ALogP 0.27, HBA 5, HBD 2, PSA 79.26, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)cc1OC
InChIKey: CBLMCHPYIPMCED-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 477.59, ALogP 4.25, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21
InChIKey: SNZDBHHRRQKTDU-RLWLMLJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.55, ALogP 4.12, HBA 6, HBD 2, PSA 89.79, QED 0.47
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1
InChIKey: JFKWGQANWPYVLN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 525.44, ALogP 4.6, HBA 6, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): COc1cccc(C(=O)c2cc3ccc(O)cc3oc2=O)c1
InChIKey: LXEKSGFYMPUKMP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.28, ALogP 2.74, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1
InChIKey: IWUICBVLWOBZOY-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 434.47, ALogP 2.49, HBA 7, HBD 1, PSA 131.74, QED 0.52
Compound (SMILES): Cc1cc2ncc(-c3ccc(Cl)cc3)cn2n1
InChIKey: IDGXVJGBTGEQGI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.7, ALogP 3.36, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: GITJUBDPCOOXQH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCSc1ccc2cc(OC)ccc2[n+]1CC.[I-]
InChIKey: NVYHFXSCBIFCJF-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.37, ALogP 3.27, HBA 2, HBD 0, PSA 13.11, QED 0.61
Compound (SMILES): Br.O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1
InChIKey: XRGKUKXOVZKVDJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 4.48, HBA 5, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): O=S(=O)(NCC1NCCc2ccccc21)c1ccccc1
InChIKey: NEPGVIUKFMUPGZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 1.85, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O
InChIKey: BICHBVJILGDAEU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.59, ALogP 2.88, HBA 8, HBD 0, PSA 88.65, QED 0.3
Compound (SMILES): Cc1ccc(NC2CC(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1
InChIKey: WTUGCHHKIDYYPT-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 363.46, ALogP 3.73, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: BVKOKRQRULRUKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.38, ALogP 1.85, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccc(F)cc1
InChIKey: YNFHPVYEFNIYEU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.41, ALogP 3.92, HBA 5, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): CN1CCN(NC(=O)c2ccc(COc3ccccc3Br)o2)CC1
InChIKey: BTIXOVJULJCUQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.27, ALogP 2.51, HBA 5, HBD 1, PSA 57.95, QED 0.84
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)Nc1cc(F)ccc1F
InChIKey: NBBSMNFWTJSSCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.65, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CC1(C(=O)Nc2ccc3ccccc3c2)CC1(Br)Br
InChIKey: HPWXIQNJBDNUCU-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 383.08, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CNS(=O)(=O)c2cccc3nonc23)c(OC)c1
InChIKey: VEJPHAIOQVBUJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.39, ALogP 1.16, HBA 8, HBD 2, PSA 132.65, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
InChIKey: SUIPENOZJSBAFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.37, ALogP 3.9, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIKey: FGHWXXXFJGYGQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.46, ALogP 1.55, HBA 6, HBD 1, PSA 94.47, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VEAUSIJIBQBMKK-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 316.4, ALogP 4.47, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ccc(F)cc1Cl
InChIKey: GQFMQPGIKJNPNL-GQCTYLIASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.71, ALogP 3.27, HBA 4, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12
InChIKey: DEKNGTYNYQKWRH-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 320.48, ALogP 4.02, HBA 3, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): C=CCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: JVMACGIFNFEHBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.36, ALogP 2.58, HBA 6, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1
InChIKey: NVSSWJXYQKJTMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.42, ALogP 3.13, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIKey: QPNFUBAIQZJEPO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 369.46, ALogP 4.73, HBA 4, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2CC1C
InChIKey: DTJNVCGKYWWRLY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 466.56, ALogP 2.93, HBA 6, HBD 0, PSA 92.58, QED 0.58
Compound (SMILES): Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C
InChIKey: WPSRXZHMOUHWJO-OUKQBFOZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.47, ALogP 5.12, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIKey: QXCQIANZEOKUIY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.5, ALogP 5.06, HBA 4, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12
InChIKey: GYDGKELVIYSSTQ-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 360.42, ALogP 2.72, HBA 6, HBD 1, PSA 77.11, QED 0.54
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(S)NC1/C=C/c1ccccc1
InChIKey: WWADIVSMNYHGII-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.41, ALogP 2.96, HBA 4, HBD 2, PSA 50.69, QED 0.5
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3ccccc3c(=O)o2)n1
InChIKey: DQFXVNIZEQPRCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.27, ALogP 2.29, HBA 5, HBD 0, PSA 65.1, QED 0.68
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C2CCCO2)s1
InChIKey: PPFDYGCPZJMAMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.37, ALogP 2.56, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: FVADCTUUBNKMNL-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 492.47, ALogP 4.35, HBA 10, HBD 1, PSA 154.57, QED 0.27
Compound (SMILES): CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1
InChIKey: CAQNUYDKCCHGRO-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 563.7, ALogP 2.33, HBA 8, HBD 2, PSA 142.35, QED 0.5
Compound (SMILES): C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIKey: CGAXJOSZDKGSSP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.3, ALogP 0.05, HBA 7, HBD 1, PSA 73.85, QED 0.79
Compound (SMILES): Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1
InChIKey: QLDBQMTUTFLRLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.66, ALogP 4.35, HBA 8, HBD 0, PSA 73.02, QED 0.37
Compound (SMILES): Cc1cc(C)cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: ZMFALMAIGBFQMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 2.65, HBA 6, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): CCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: SPSQLXDQAPAEAE-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 323.4, ALogP 4.01, HBA 5, HBD 1, PSA 75.01, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
InChIKey: YNDZCRRPEOUQEL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: DQKJOHPFSRRCND-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.3, ALogP 3.36, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): COc1ccccc1N/C=C/c1onc(C)c1[N+](=O)[O-]
InChIKey: BLZRKDPBFKODLJ-BQYQJAHWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.26, ALogP 2.98, HBA 6, HBD 1, PSA 90.43, QED 0.67
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: VTDWLDUENZUQNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.53, ALogP 3.85, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)CC1
InChIKey: ZGRUCEXYNSBBRI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.51, ALogP 3.52, HBA 5, HBD 0, PSA 71.85, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: VRZUALFDZNDYNG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.53, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ZMXWDSUZRJFYEZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.49, ALogP 3.05, HBA 9, HBD 0, PSA 107.28, QED 0.18
Compound (SMILES): CCOCCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1
InChIKey: LXJNJBNMJRSXHJ-VKAVYKQESA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 20648 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.41, ALogP 2.33, HBA 3, HBD 3, PSA 83.22, QED 0.48
Compound (SMILES): COc1ccc2c3ncn(CCC4=CCCCC4)c(O)c-3nc2c1
InChIKey: RWYZPDRWQFHKAI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.4, ALogP 4.14, HBA 5, HBD 1, PSA 60.17, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZDDFFRJBIPXMRV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.89, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCN1C(=O)CCC1=O
InChIKey: DWWJGHIZZFLNEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.44, ALogP 2.14, HBA 7, HBD 1, PSA 111.24, QED 0.36
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: MYQMLIGHBQDVAW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.58, ALogP 1.82, HBA 8, HBD 2, PSA 104.72, QED 0.37