lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: OENWNEXPHLZYGC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.42, ALogP 2.07, HBA 8, HBD 3, PSA 98.61, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: USJLSKUJLJCMPX-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 424.88, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): CCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N
InChIKey: IMEAUGLPIKTILJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.75, ALogP 2.34, HBA 4, HBD 3, PSA 89.84, QED 0.44
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: BAUDNJBRBHGRBN-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 434.47, ALogP 1.5, HBA 7, HBD 1, PSA 103.4, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1
InChIKey: RFWGFMJUJYHATD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 3.17, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1
InChIKey: CHFVXIAAYLFLOT-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 310.4, ALogP 2.21, HBA 4, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: GMCYFEQRZKIATC-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 379.49, ALogP 3.57, HBA 9, HBD 1, PSA 77.24, QED 0.31
Compound (SMILES): NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: MQYHQKZJYSYJNN-KKUMJFAQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 634.38, ALogP -0.79, HBA 9, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CSc1nsc(SC)c1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: JPLSPRMSBDOXEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.6, ALogP 2.6, HBA 7, HBD 2, PSA 88.16, QED 0.51
Compound (SMILES): CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIKey: SXWKTUITQAVEGZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.67, ALogP 4.72, HBA 6, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1
InChIKey: UKUKGRZVPFBHSU-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.5, ALogP 2.23, HBA 6, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: UWAKWBFJAQNHDS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.4, ALogP 3.27, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIKey: QLJFBDRHHQRZQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 3.58, HBA 5, HBD 0, PSA 76.82, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-]
InChIKey: NAIPTMVXYHGCCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.43, ALogP 4.16, HBA 7, HBD 1, PSA 115.77, QED 0.29
Compound (SMILES): CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: VOQRFPXKDUHHOT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 428.64, ALogP 2.2, HBA 4, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CCCCC1
InChIKey: HRAJIKVGENOYQT-RAXLEYEMSA-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 335.2, ALogP 3.08, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1
InChIKey: ZPIKMXAFWBGFJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 1.87, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCCc1ccc(Cl)cc1
InChIKey: UXSNMGTYHXAAEB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.8, ALogP 2.93, HBA 6, HBD 1, PSA 107.25, QED 0.49
Compound (SMILES): Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1C
InChIKey: GEBSQEBQKCCCFD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 441.96, ALogP 5.03, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1
InChIKey: QUEKNWOMZRTGFZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.54, ALogP 1.66, HBA 9, HBD 1, PSA 111.87, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIKey: VCTCQDJWOIOJCR-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 409.45, ALogP 2.06, HBA 7, HBD 0, PSA 93.62, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc(-c2ccncc2)n1
InChIKey: IZLMOKXOUIWIFF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.49, ALogP 6.04, HBA 5, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): Oc1c2c(nc3c(-c4cccc5ccccc45)cnn13)CCC2
InChIKey: GLRQOPBFYAUCRB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cccc3C)C2)cc1
InChIKey: ANXQJSVQYXQAAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2cn(C)nc2C)C2=C(O)CCCC2=N1
InChIKey: QTFNHWUXQGIMIC-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 377.45, ALogP 3.57, HBA 6, HBD 2, PSA 92.4, QED 0.86
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(Br)c1
InChIKey: YASUVFLTLOHPIA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.22, ALogP 2.48, HBA 4, HBD 0, PSA 71.52, QED 0.77
Compound (SMILES): COc1ccccc1C(CCNCc1ccccc1)c1ccc(OC(C)C)cc1
InChIKey: MSYMTZURVQYITF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.54, ALogP 5.79, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O
InChIKey: XZYXRYVLXCOGRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 3.17, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1
InChIKey: NPIRVWXOIYCVKJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.36, ALogP 0.88, HBA 7, HBD 0, PSA 88.43, QED 0.76
Compound (SMILES): Cc1cc(O)nc(N2CCCNCC2)n1
InChIKey: CZZGTZUJBSXVLV-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 208.26, ALogP 0.29, HBA 5, HBD 2, PSA 61.28, QED 0.69
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1cccc2ncccc12
InChIKey: KCLSKFKKAQQNEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.31, ALogP 3.35, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): [O-][n+]1cc(-c2ccccc2)[n+]([O-])c2c1CCCCC2
InChIKey: YBBLHFMDORKTJZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 256.3, ALogP 1.89, HBA 2, HBD 0, PSA 53.88, QED 0.44
Compound (SMILES): CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3OC)CC2)cc1
InChIKey: YGPRQQQUYBMVMJ-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 397.54, ALogP 3.85, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: OZHGRZAHCQCAIX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCOC(=O)C(C)Oc1ccc(OCc2ccccc2)cc1
InChIKey: LMKYBAPDSOHWRD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.35, ALogP 3.6, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1
InChIKey: FPMBWSWPBUTVSU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.77, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F
InChIKey: JKAHTWOLXMNQCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIKey: OERQCPUSQKLWFE-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 473.42, ALogP 5.81, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: XYCRGHZUYYQGRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.4, ALogP 2.46, HBA 7, HBD 1, PSA 84.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Cc2cc3ccccc3oc2=O)cc1
InChIKey: YMDZIAVYOQNEHW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.31, ALogP 3.23, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1
InChIKey: JIFKKJZKFBQWER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 475.6, ALogP 2.23, HBA 8, HBD 2, PSA 113.52, QED 0.44
Compound (SMILES): CCCc1nn(C)c2c(O)nc(-c3cc(S(N)(=O)=O)ccc3OCC)nc12
InChIKey: RXDHCHRRVRQYRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.45, ALogP 1.73, HBA 8, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C)c1
InChIKey: KOOBEYTUFNNDQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.42, ALogP 1.29, HBA 9, HBD 1, PSA 134.3, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1
InChIKey: CZQOXQOWXLVXEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.37, HBA 8, HBD 3, PSA 114.63, QED 0.44
Compound (SMILES): O=C(Oc1cccc2c(OC(=O)N3CCOCC3)cccc12)N1CCOCC1
InChIKey: RDSMFLQNDFZPDD-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 386.4, ALogP 2.5, HBA 6, HBD 0, PSA 77.54, QED 0.79
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1
InChIKey: HGZGQJCISZEWJM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.49, ALogP 2.68, HBA 6, HBD 0, PSA 96.61, QED 0.64
Compound (SMILES): O=C(NNc1ncccc1-n1cccc1)c1ccc(Cl)cc1
InChIKey: PPFFNWGZZLFEKF-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 312.76, ALogP 3.28, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCOCC1
InChIKey: PPQOGMRVCIKJSI-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 414.28, ALogP 2.49, HBA 5, HBD 0, PSA 76.82, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1
InChIKey: VXNYJZYDAISVGX-NRFANRHFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.03, ALogP 3.44, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccccc1)c1ccco1
InChIKey: HGSIWANURRJUJT-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 446.51, ALogP 3.24, HBA 5, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): O=C(c1ccccn1)N1CC=C(c2ccccc2)CC1
InChIKey: MEWDSJNKFBVDJR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.33, ALogP 3.01, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1ccccc1[N+](=O)[O-]
InChIKey: QUPCIYVXVYXLBE-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 311.25, ALogP 1.73, HBA 5, HBD 2, PSA 118.41, QED 0.51
Compound (SMILES): CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: IJRSKBCSJSTPLE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.42, ALogP 4.2, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCCO)nc(O)c21
InChIKey: OOZLGRFMKGSZOX-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 313.4, ALogP 2.87, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): N#CCSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: UQOMDHKKKLMPLK-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 256.29, ALogP 2.83, HBA 5, HBD 1, PSA 78.5, QED 0.73
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)C(C)C)n1
InChIKey: ZKYMUPIHEPEZDV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP 0.19, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2[nH]1
InChIKey: APOLEPOALMFOMX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.42, HBA 6, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): Cc1cc(SCc2ccccc2F)nc(O)n1
InChIKey: AWJISCGEQZAWCW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 2.92, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: KHFXMVONYKBULF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.52, ALogP 2.23, HBA 5, HBD 2, PSA 112.65, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: IHFWDNOFDRSICE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.14, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): COc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1
InChIKey: WXHPXUKHDWWHAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.43, ALogP 3.92, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C1
InChIKey: HYKQMXKPAACTDH-JLPGSUDCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.7, ALogP 4.49, HBA 7, HBD 0, PSA 87.87, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WQQJILXJCLOLGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.47, ALogP 2.07, HBA 8, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1
InChIKey: ZARVOCUCXXPXPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)NC1CC1
InChIKey: AZTDBBNCYRGCQH-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 259.38, ALogP 2.34, HBA 1, HBD 3, PSA 39.85, QED 0.74
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccc(Cl)cc3)cc2N1
InChIKey: XICWUVYDFYYCSO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497, ALogP 4.88, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1
InChIKey: IDPKVYMYFPUUEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 3.5, HBA 5, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): NC(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2F)c2ccccc2O1
InChIKey: QGEHBOHEHUJRSB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.79, ALogP 1.92, HBA 4, HBD 1, PSA 89.7, QED 0.89
Compound (SMILES): S=C(NC1CCCC1)NC1CC1
InChIKey: MFTYWRZSDQVJSU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 184.31, ALogP 1.56, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
InChIKey: VIOWGXQWUQYGJD-JYRVWZFOSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 4.2, HBA 5, HBD 1, PSA 85.32, QED 0.9
Compound (SMILES): CCCCOC(=O)Nc1nnc(SCCOc2ccc(C)cc2)s1
InChIKey: ZUPIRRBDLYTOKF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 367.5, ALogP 4.37, HBA 7, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): CCC1CCC(N2CCN(c3cccc(OC)c3)CC2)CC1
InChIKey: MMPZWSLSXAZHPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.46, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C
InChIKey: QLKUILUSFPFJTO-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 343.48, ALogP 1.96, HBA 5, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCOCC2)c1
InChIKey: GFGGXIIHWJXKMZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.28, ALogP 1.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: XQWBWGBMZOPHQL-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.42, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nn2c(CC(C)C)nc3cc(OC)c(OC)cc3c2=O)c(OC)c1
InChIKey: OTXPZXDQNIVKAW-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 441.48, ALogP 3.01, HBA 8, HBD 1, PSA 100.91, QED 0.57
Compound (SMILES): CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIKey: KIXXHLWVEHZYAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 266.32, ALogP 2.73, HBA 3, HBD 1, PSA 49.54, QED 0.66
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(OC(C)=O)C1OC(C)=O
InChIKey: YKDNCFTUUKOENT-WKIYYKSKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 386.38, ALogP 0.23, HBA 10, HBD 1, PSA 125.92, QED 0.43
Compound (SMILES): O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O
InChIKey: VMHYPYGFOAEVFO-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 446.3, ALogP 4.3, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C=C(N2CCCC2)C1
InChIKey: QUHBLBSKTJUBLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.29, ALogP 2.36, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: XOXYUXWXHJOUCK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.37, ALogP 2.03, HBA 5, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): CCOc1nc(NC(C)C)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1
InChIKey: QVLSRIAAEYQKEP-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 370.46, ALogP 1.88, HBA 8, HBD 1, PSA 85.17, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
InChIKey: DHPBVXOANNXLQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 4.22, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): N=C(NOC(=O)CCCOc1ccccc1)c1ccccc1
InChIKey: MKNLBAAYTVOHKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.92, HBA 4, HBD 2, PSA 71.41, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NC2=NCCS2)cs1
InChIKey: MESYCVOFSOUXRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.33, ALogP 1.89, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOC(=O)C1(Nc2nccs2)Sc2ccccc2NC1=O
InChIKey: HYZOCVOCBWALGQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 2.56, HBA 7, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChIKey: GXZRUIDRRMXFSI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.47, ALogP 1.56, HBA 5, HBD 0, PSA 83.99, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: XFSDWGWRKPVERM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)c1
InChIKey: TTYWEOPLDUJDCZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 360.4, ALogP 1.21, HBA 7, HBD 1, PSA 103.18, QED 0.73