lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1
InChIKey: CQJGWHPBQJCLIT-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 352.48, ALogP 3.06, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: SPDAVRRYWNJMGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.55, ALogP 3.65, HBA 6, HBD 1, PSA 87.79, QED 0.44
Compound (SMILES): FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12
InChIKey: UGTWCHZZXZJXIF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 334.27, ALogP 1.96, HBA 8, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): NNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: AZUGLFMLLVJEIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.3, ALogP -0.13, HBA 6, HBD 2, PSA 135.64, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: SWFZXNKGCHCKNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 362.45, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC
InChIKey: UBJKPKOOEDJLNM-VOTSOKGWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 475.5, ALogP 2.56, HBA 9, HBD 0, PSA 107.92, QED 0.42
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21
InChIKey: YEVMYZBKILWGFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.4, ALogP 2.99, HBA 5, HBD 1, PSA 70.87, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1F
InChIKey: BFRTUKXWVUJYTL-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 429.47, ALogP 5, HBA 6, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O
InChIKey: SIJCJCOPAZBUEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 4.28, HBA 5, HBD 2, PSA 92.16, QED 0.74
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1CCc1ccccc1
InChIKey: YSJKCYIGWLIDOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.56, ALogP 4.32, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1
InChIKey: LEOPPMHUMJRAHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 2.15, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIKey: NGNNGLRXLWDTDH-KBXCAEBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.38, ALogP 1.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCCc2ccccc2)n(C)c1=O
InChIKey: SCQNNOQXJWPOTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.24, ALogP 1.83, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: PUJUCKUAEKEREH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.4, ALogP 2.46, HBA 6, HBD 2, PSA 97.39, QED 0.78
Compound (SMILES): NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1
InChIKey: JEUOZRHTLUPANV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.28, ALogP 3.86, HBA 5, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1
InChIKey: LBQUDZOYACZYJV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.87, ALogP 2.81, HBA 6, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)Nc2cccs2)c1
InChIKey: TZJDXYAPOCJVKE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.33, ALogP 3.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)N(C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2)C(C)C
InChIKey: AMWOJIJWPXQCFJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 2.13, HBA 8, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIKey: KECMZASBKJCDSY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 779.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.35, ALogP 4.24, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccco2)n1
InChIKey: PWKQDVVKYZCFLE-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 333.35, ALogP 4.38, HBA 6, HBD 0, PSA 74.18, QED 0.55
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: YVQULGCTJAIVKM-HYARGMPZSA-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 413.52, ALogP 4.92, HBA 3, HBD 1, PSA 54.34, QED 0.62
Compound (SMILES): CCOc1cccc(OCCNC2CCCC2)c1.O=C(O)C(=O)O
InChIKey: FONLSCVPGZJYBP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 249.35, ALogP 3, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1c(O)n(-c2ccc(F)cc2)c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc1=O
InChIKey: JFSYWNJNKGRFON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.52, ALogP 4.37, HBA 6, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SWAZLLQZWWMZFL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.43, ALogP 2.45, HBA 5, HBD 1, PSA 78.41, QED 0.67
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1Cl
InChIKey: LQLPPASEHIZDHO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.44, ALogP 6.19, HBA 5, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIKey: DLLZXWNMQDZIII-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.59, ALogP 5.8, HBA 3, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: DCAJGYFTQKWZBC-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 303.34, ALogP 1.82, HBA 6, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC
InChIKey: HFEMNXBPKYRZJR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1730 nM (pChEMBL 5.76200008392334)
Descriptors: MW 432.54, ALogP 3.45, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1ccccn1)Cc1ccccc1Cl
InChIKey: LRDUMMRCSWWHSH-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 381.93, ALogP 5.66, HBA 2, HBD 1, PSA 28.49, QED 0.35
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCCC2)n1
InChIKey: AZAOVFIBBQKZDL-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 201.27, ALogP 2.17, HBA 3, HBD 0, PSA 39.92, QED 0.7
Compound (SMILES): Cc1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)oc2c1
InChIKey: LONQWRKAVJOLJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.85, ALogP 5.48, HBA 5, HBD 1, PSA 73.59, QED 0.47
Compound (SMILES): CCN(CC)c1ccc2c(c1)CCCN2.Cl
InChIKey: UAQLQJUTBWGJBB-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 204.32, ALogP 2.89, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1Br)c1ccccc1
InChIKey: SCFODPXEYDUTGB-CMDGGOBGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CN1C(=O)C2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCc1ccccc1
InChIKey: QLIULDQFCJBSBF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.97, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c1
InChIKey: SZEAPMQKQDLLFN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIKey: QOMSPJQOCKHRIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.51, ALogP 3.91, HBA 4, HBD 2, PSA 99.34, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1
InChIKey: IJWXSKWIASJQNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.48, ALogP 4, HBA 6, HBD 0, PSA 66.63, QED 0.47
Compound (SMILES): CCOC(=O)c1oc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: GVONFQICPIJSDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.32, ALogP 2.44, HBA 6, HBD 1, PSA 87.58, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2)cc1
InChIKey: LQOQXDPQVORXGJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1
InChIKey: JEEWRTJYBDZVBA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6877.37 nM (pChEMBL 5.159999847412109)
Descriptors: MW 287.34, ALogP 3.19, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)cc1
InChIKey: HEHDBERODSXMTE-YVLHZVERSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIKey: NDKWWCKVMIDDJE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.39, ALogP 1.31, HBA 8, HBD 0, PSA 102.93, QED 0.33
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)o1
InChIKey: WBNJIAXFCSKQCF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.39, ALogP 3.33, HBA 9, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccccn2)CC1
InChIKey: WVNFAYSNNUWUIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.47, ALogP 2.74, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc2c1=O
InChIKey: YJFKGWIBBMGMJW-SAPNQHFASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.48, ALogP 4.93, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1ccccc1Cl
InChIKey: WBAHFOSUNVYVKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.9, ALogP 5.47, HBA 5, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N1CCCCCC1
InChIKey: DWDWGUDBLLNHNQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.84, ALogP 4.44, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): O=C1CSC(c2ccco2)N1
InChIKey: CSQWKSAAMFSAFU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 169.2, ALogP 1.14, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Oc1ccccc1C=N[n+]1ccccc1.[I-]
InChIKey: PNHIGDBLKRULBT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 199.23, ALogP 1.56, HBA 2, HBD 1, PSA 36.47, QED 0.58
Compound (SMILES): CCNc1nc(NCC)nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)n1
InChIKey: HVDSHAJNKMZXBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.29, ALogP 3.04, HBA 9, HBD 2, PSA 107.49, QED 0.41
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: FVUUBVMQVQJTNM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.93, ALogP 3.38, HBA 5, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2cccnc2)c2ccccc21
InChIKey: LFAQGRXBDWQQFS-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 353.45, ALogP 2.82, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: ROKZYXRZNANQRQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.84, ALogP 3.81, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(OCC)n(CC)c2ccccc12
InChIKey: OHGSVGPEOIZQDE-ACCUITESSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 3.53, HBA 5, HBD 0, PSA 64.25, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2csnn2)CC3)cc1
InChIKey: QLEZKZKVKYHNPD-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 381.51, ALogP 2.93, HBA 6, HBD 0, PSA 73.12, QED 0.82
Compound (SMILES): Cc1ccc(SCC2=NNC(=O)C2)cc1
InChIKey: FZEBKODMKOLCMK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.3, ALogP 1.96, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCCC2)C1=O
InChIKey: XJEMWHXJMGBPRG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.79, ALogP 1.73, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1
InChIKey: MIGYVGUPLNBEGD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.54, ALogP 3.16, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(Br)c2cccnc2c1O
InChIKey: FREDZQWTOHKXRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.26, ALogP 3.99, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1
InChIKey: CRJHBCPQHRVYBS-SQAWIETMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIKey: VZAOEXACHMOLAA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 487.63, ALogP 5.52, HBA 6, HBD 0, PSA 62.74, QED 0.28
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIKey: LBGSCQORUKBZMX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.52, ALogP 3.98, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CCOc1ccccc1N1CCN(C(S)=Nc2ccc(SC(F)F)cc2)CC1
InChIKey: FWKVMPPPEFOQLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.55, ALogP 5.14, HBA 4, HBD 1, PSA 28.07, QED 0.3
Compound (SMILES): CN(Cc1ccccc1F)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: BXUKOIPKEOHXAA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.39, ALogP 4.47, HBA 4, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): COc1ccc(NC(S)=NCCc2c[nH]c3ccccc23)cc1
InChIKey: USHGHTOQCIQMRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.44, ALogP 4.12, HBA 2, HBD 3, PSA 49.41, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccccc3)cc12
InChIKey: TXHFCQYCOQHOSQ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.45, ALogP 5.33, HBA 5, HBD 0, PSA 57.53, QED 0.34
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccccc2OC(F)F)cc1Cl
InChIKey: BQEXBMSDFZHJSN-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 346.76, ALogP 5.11, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1
InChIKey: XFQSRPXFVYBNJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.87, ALogP 4.52, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: ANJWYIXDNUDJIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.47, ALogP 5.19, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: UJMPFAXNPCDYPE-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 408.41, ALogP 3.35, HBA 6, HBD 1, PSA 109.98, QED 0.45
Compound (SMILES): Cc1ccc(SCCNC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: XNFFPAWMSVKDAH-DHZHZOJOSA-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 331.87, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2)o1
InChIKey: YGLBWKFLJIDRHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)no1
InChIKey: ZZTOBJZJCFAUNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 111.1, QED 0.53
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C4CC4)c3n2)cc1
InChIKey: OVSRTRIJGTXFBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.48, ALogP 4.48, HBA 8, HBD 0, PSA 84.06, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)c(OC)c1
InChIKey: JOTHZNRGQOIAMI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 3.66, HBA 6, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): Cc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1
InChIKey: KHKKXPVULHEMJH-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 487.41, ALogP 5.99, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl
InChIKey: TWDXLDNZBDJPCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.8, ALogP 3.56, HBA 4, HBD 1, PSA 76.38, QED 0.73
Compound (SMILES): Cc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ROOOAYIUBRCTTK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1ccc(Br)o1
InChIKey: SYIHRDMRMDZDOT-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 357.27, ALogP 3.54, HBA 3, HBD 2, PSA 54.27, QED 0.64
Compound (SMILES): COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1OC
InChIKey: SLZAHAMAWVCVAH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.51, ALogP 2.9, HBA 8, HBD 1, PSA 104.45, QED 0.41
Compound (SMILES): CCOC(=O)Cc1csc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)n1
InChIKey: SCAYHJRPTQUUOQ-FYJGNVAPSA-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 461.54, ALogP 4.51, HBA 7, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): Cl.N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)c1ccco1
InChIKey: BBTKZKZSOPULKP-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 367.84, ALogP 3.95, HBA 5, HBD 2, PSA 67.08, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
InChIKey: XSEWQIKGZVRHGT-LICLKQGHSA-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 401.47, ALogP 3.47, HBA 5, HBD 0, PSA 65.8, QED 0.57
Compound (SMILES): CC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.[Br-]
InChIKey: QZIRGSNOYXKUOU-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.43, ALogP 3.35, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccc(F)cc1
InChIKey: JWLAIIWAJIOGBS-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 285.84 nM (pChEMBL 6.544000148773193)
Descriptors: MW 357.34, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.76
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2
InChIKey: RIPQLJCXJLMHRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.35, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=c1cc(NCc2ccccc2)nc2ccccn12
InChIKey: ZRWBHKXIXMTWJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 154000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 251.29, ALogP 2.31, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br
InChIKey: WUFYBGATQFSDDE-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 348.26, ALogP 2.88, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CCC(=O)N(CCC(c1ccc(C)cc1)c1ccco1)Cc1ccco1
InChIKey: RWTVLMQWYJEIDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 5.14, HBA 3, HBD 0, PSA 46.59, QED 0.56
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Nc1ccncc1
InChIKey: YAYIQENNTMAGSX-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 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIKey: HYABHBCDDMHYGJ-MJOZVEEZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.52, ALogP 4.79, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): COCCn1c(C(C)C)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: GDOUOSMRVIQMRB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.34, ALogP 2.27, HBA 6, HBD 0, PSA 74.33, QED 0.69
Compound (SMILES): Cc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: AUSKUINCLGCDKS-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 355.42, ALogP 3, HBA 5, HBD 2, PSA 84.23, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: UIKDDODRJJDDNG-WOJGMQOQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): COCOc1ccc(Br)cc1C(=O)/C=C\c1ccc2c(c1)OCO2
InChIKey: DPGCKPBIEILNPD-DJWKRKHSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.22, ALogP 4.06, HBA 5, HBD 0, PSA 53.99, QED 0.42
Compound (SMILES): CCCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: IRHKVEQLGNPGCY-ZRDIBKRKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 0, PSA 62.99, QED 0.79