lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])cc(C)c(C)c2n1
InChIKey: AXIWWLGRJLSXHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZTESKZPVDKOBCR-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.43, ALogP 3.71, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NC1CCCCC1
InChIKey: BCPNQOWJXBCTEB-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 274.41, ALogP 4.27, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1
InChIKey: WLTXBJDNNIVYSH-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 435.48, ALogP 1.29, HBA 7, HBD 3, PSA 140.64, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C
InChIKey: WUGBQWTVAFCIEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.36, ALogP 3.26, HBA 4, HBD 1, PSA 62.13, QED 0.9
Compound (SMILES): CCCc1cc(O)n2nc(NCc3ccccc3Cl)nc2n1
InChIKey: OKKGHOIDMIHAGX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.78, ALogP 3.05, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: JDRGZVNHANWGCC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.39, ALogP 4.04, HBA 6, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)C(CC)c3nnnn3C(C)(C)CC)cc2c1
InChIKey: XQXVDEXQMHZCFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.67, ALogP 5.69, HBA 9, HBD 1, PSA 89.19, QED 0.29
Compound (SMILES): Cl.NCCc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIKey: SDMXRFZUROVBSS-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 312.42, ALogP 4.8, HBA 2, HBD 1, PSA 30.95, QED 0.58
Compound (SMILES): CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ITJXUGLAOSIPKC-DHZHZOJOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.5, ALogP 2.82, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: PRQGUQRUUHPHQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.36, ALogP 3.81, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): Cn1nccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2
InChIKey: OCJSWRIVXRQFOB-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 359.48, ALogP 2.75, HBA 6, HBD 2, PSA 82.74, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)C(C)C)cc1
InChIKey: XUIHNZOFSXNWFM-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 453.56, ALogP 1.7, HBA 6, HBD 2, PSA 114.04, QED 0.65
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1
InChIKey: UFBGVEBQOSOSLD-ATVHPVEESA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 397.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccccc1
InChIKey: DDGKCIUDGJMWBV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCc4ccccc43)cc2c1
InChIKey: XJIIPBJKELUVHJ-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 321.33, ALogP 3, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1
InChIKey: FNVRQLBPIMZURB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.97, ALogP 5.37, HBA 7, HBD 1, PSA 82.18, QED 0.33
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIKey: HWRYJRFYCXGKLD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.38, ALogP 2.13, HBA 8, HBD 0, PSA 115.53, QED 0.34
Compound (SMILES): NNc1nnc2c3cc(F)ccc3n(Cc3ccccc3)c2n1
InChIKey: QPWQDQPRXBGKND-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 308.32, ALogP 2.45, HBA 6, HBD 2, PSA 81.65, QED 0.45
Compound (SMILES): CC(C)Sc1nc2c(N)ncn(Cc3ccccc3)c-2n1
InChIKey: GGAMFXDTHRZHNP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 2.91, HBA 6, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: SCADSUITEVTTIM-VAWYXSNFSA-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 254.29, ALogP 3.7, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): COc1cc(OC)nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: SMEVPHASEFMFRF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.4, ALogP 1.39, HBA 7, HBD 1, PSA 79.82, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: LWWNPLIIXRJOOG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.24, ALogP 4.51, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: CFCACPFQQNBFKU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.31, ALogP 2.48, HBA 6, HBD 2, PSA 114.55, QED 0.38
Compound (SMILES): Cc1ccc(C)c(OCc2nnc(N)s2)c1
InChIKey: ANSVDSMQFXEIAG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.31, ALogP 2.32, HBA 5, HBD 1, PSA 61.03, QED 0.89
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NCc1ccc2c(c1)OCO2
InChIKey: QNIBTJYTWACJKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.38, ALogP 2.97, HBA 6, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: BIMYXEOPJWEXBJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 30656 nM (pChEMBL 4.510000228881836)
Descriptors: MW 326.47, ALogP 2.64, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1
InChIKey: KQVQTKDJHRUHAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.59, ALogP 1.34, HBA 6, HBD 0, PSA 81.24, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(C)c2OC)c(C)c1
InChIKey: CAWNBJYOZYDWMF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.44, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCCCC#Cc1cc(OC)c(OC)cc1C(N1CC(C)c2ccccc21)N1CC(C)c2ccccc21
InChIKey: LSQVCNJTFJLVPY-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 522.73, ALogP 8.27, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C
InChIKey: KFBYWQCGEDKJBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.85, ALogP 4.45, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): CCCNC(=O)NC(=O)COc1ccc2oc3ccccc3c2c1
InChIKey: FGQDQHFXXXOTCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.35, ALogP 3.2, HBA 4, HBD 2, PSA 80.57, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2
InChIKey: NWLSYTXOZRHQNV-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 359.36, ALogP 2.78, HBA 6, HBD 0, PSA 68.08, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3)C2C1=O
InChIKey: VYYBBBIZUJOKDI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Dose response assay for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID489013, AID489014, AID493114, AID493115]
Measurement: EC50 > 85267 nM (pChEMBL 4.068999767303467)
Descriptors: MW 425.44, ALogP 3.31, HBA 6, HBD 0, PSA 79.28, QED 0.46
Compound (SMILES): CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIKey: DKBCLIOLTUYQGY-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 366.42, ALogP 2.08, HBA 5, HBD 0, PSA 83.47, QED 0.73
Compound (SMILES): Cc1ccc(CSC2=NC(C)(C)Nc3ccccc32)c(C)c1
InChIKey: GZSRXWCEGPOPQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 310.47, ALogP 5.15, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(C2c3c4c(n(C)c3CCN2C)CCN(C)C4c2ccc(OC)cc2)cc1.Cl
InChIKey: VYBRLKROLMSPHY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.58, ALogP 4.2, HBA 5, HBD 0, PSA 29.87, QED 0.62
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1OCc1ccccc1
InChIKey: BJSONGFQRAVOPD-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 304.39, ALogP 5.15, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c1
InChIKey: YQWYWHGFCMRHPW-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 376.43, ALogP 2.3, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCOc2ccc(Cl)cc21
InChIKey: BJAMKSIWAKZYJO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.73, ALogP 4.79, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCO1
InChIKey: LNYMZHXVQVCWQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIKey: NTVKOBZDEJQFON-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 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccccc1Cn1cc(CCC(=O)NC(C)c2ccccc2)c2ccccc21
InChIKey: SNTHGKDIJMAJPW-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 396.53, ALogP 5.81, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: KIWZUFZJUXUDNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.68, ALogP 3.51, HBA 6, HBD 0, PSA 78.75, QED 0.51
Compound (SMILES): O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F
InChIKey: MRWIXRGKPDWRDG-AQTBWJFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.28, ALogP 3.98, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc21
InChIKey: LYVCFZODSMSCFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 2.58, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: VIBJMORCVIRPFH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.36, ALogP 3, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIKey: ANLFIKVUGOOOIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.41, ALogP 3.15, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccncc2)cc1
InChIKey: OOLABEOAWAXSQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.63, ALogP 6.02, HBA 3, HBD 2, PSA 53.18, QED 0.32
Compound (SMILES): COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC
InChIKey: MZIAIURGYCSNAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 486.58, ALogP 3.75, HBA 10, HBD 1, PSA 108.48, QED 0.28
Compound (SMILES): O=C1CCCN1CN(C(=O)c1ccccc1)c1ccccc1
InChIKey: QWNCJNYRSOCBNY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 2.91, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: QDEQCTKSGUQLHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.56, ALogP 2.61, HBA 7, HBD 1, PSA 118.81, QED 0.67
Compound (SMILES): COc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: AONSBJDHPHINKE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.53, ALogP 5.47, HBA 4, HBD 1, PSA 46.42, QED 0.34
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: NGONDNXLVAFGIN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.21, ALogP 3.75, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LECOAEQJJPLPTH-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 343.34, ALogP 2.31, HBA 5, HBD 1, PSA 101.78, QED 0.64
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1Cc1ccco1
InChIKey: BMDSAZDIDMDPRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.53, ALogP 4.09, HBA 9, HBD 1, PSA 102.33, QED 0.34
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1cccnc1
InChIKey: IDYFFWRSZBCNID-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 401.53, ALogP 2.94, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1Cl
InChIKey: MMFOAQCAKIIQEK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.86, ALogP 1.71, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCC(C)N1C(=O)/C(=C\NCCc2ccccc2)C(=O)NC1=S
InChIKey: NXNWSJHQKTZZRU-KAMYIIQDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 1.74, HBA 4, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CCOc1ccccc1OCC(=O)NCc1ccco1
InChIKey: ZRLWOEZLLONVOO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 275.3, ALogP 2.37, HBA 4, HBD 1, PSA 60.7, QED 0.84
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1
InChIKey: HNHUNRACMOTTER-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Competitive inhibition of human EZH2 using H3K27A as substrate in presence of SAM
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.46, ALogP 3.54, HBA 6, HBD 2, PSA 92.93, QED 0.71
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1
InChIKey: WUFHKKPUCQQYHD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.42, ALogP 3.96, HBA 4, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1
InChIKey: VXCKXCRJAFXKFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.88, ALogP 4.1, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JASFDXQOWUSBKP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.46, ALogP 2.02, HBA 7, HBD 1, PSA 103.06, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1OC
InChIKey: LBINREJTDNMIPH-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 326.78, ALogP 4.48, HBA 4, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CCC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1
InChIKey: FTDNUHJQIJZIJJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.42, ALogP 2.79, HBA 5, HBD 1, PSA 85.61, QED 0.83
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: VGFYGZOPGNKKDR-ZSQDGCBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.65, ALogP 3.63, HBA 9, HBD 0, PSA 135.12, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c(OC)c1
InChIKey: DPPMGTYRHWIGEB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 3.39, HBA 6, HBD 0, PSA 78.69, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c1
InChIKey: ZFKWFHMKVZEDEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: AREXEJCINWJIMP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.41, ALogP 4.83, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccccc3)o2)c1
InChIKey: SJCYDGITMQGKGB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.94, ALogP 5.45, HBA 6, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): CCCCN1C(S)=NC[C@@H]1Cc1cccc2ccccc12
InChIKey: MXULDCVAFRNXIE-INIZCTEOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.46, ALogP 4.15, HBA 2, HBD 1, PSA 15.6, QED 0.82
Compound (SMILES): Nc1ccc2oc(C3CCCCC3)nc2c1
InChIKey: SMJKERVKAQFVLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.28, ALogP 3.46, HBA 3, HBD 1, PSA 52.05, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1
InChIKey: MHVRLTCCCCXRIC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.44, ALogP 1.99, HBA 6, HBD 2, PSA 96.85, QED 0.54
Compound (SMILES): Cc1ccccc1-c1noc(-c2cccs2)n1
InChIKey: GPVXOJUYRZPKDT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1
InChIKey: ISPYAMDRPOSHQY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 3.3, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIKey: BEUNISZKYPCJMF-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 399.4, ALogP 2.43, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CYKNKHRBIKAYFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.91, ALogP 3.19, HBA 6, HBD 1, PSA 89.02, QED 0.79
Compound (SMILES): CN(Cc1nccs1)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1
InChIKey: LTEORTHPOZKCGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.44, ALogP 2.68, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: WLLWOAZYZURNDN-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.3, ALogP 3.26, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIKey: XLQIQCAFDOHJHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.38, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: QDFIYGXGGRPMNS-ZHACJKMWSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.56, ALogP 3.81, HBA 6, HBD 0, PSA 96.86, QED 0.52
Compound (SMILES): Cc1nc2cc(NC(=O)N3CCCCC3)ccc2n1C
InChIKey: TYHQVGPWCYRIKX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.35, ALogP 2.9, HBA 3, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: GBCIHARMBWTHFU-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.62, ALogP 4.78, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1
InChIKey: NDBKTUCETVBCBZ-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 327.44, ALogP 3.71, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): N#Cc1ccc(COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: CDTWIHJKHCNDEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.36, ALogP 3.42, HBA 6, HBD 0, PSA 96.47, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1
InChIKey: LCFMCNIDERXMHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.48, ALogP 2.34, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(N2CCOCC2)c1C
InChIKey: XXRYPRXTIBJSGZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.38, ALogP 2.85, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)c(C)c2cc1Cl
InChIKey: ULXPFCCNLSFPOH-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 428.32, ALogP 6.79, HBA 3, HBD 0, PSA 46.59, QED 0.35
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(C)cc(C)nc12
InChIKey: KFWYEWOMDIBCLT-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 267.33, ALogP 3.33, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): CC(C)C1Oc2cc3oc(=O)ccc3cc2C1=O
InChIKey: PYTXVUBIYABGPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 2.39, HBA 4, HBD 0, PSA 56.51, QED 0.72