lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OCC(O)CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: FDZBAOXJSZKLMX-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 320.43, ALogP 1.62, HBA 4, HBD 1, PSA 53.01, QED 0.9
Compound (SMILES): CC1(C)CC(CC(=O)NNc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: UNQBWQZEXOUAQX-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 345.42, ALogP 2.99, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=C(N1CCCCC1)C1(c2ccccc2)CCOCC1
InChIKey: WTCNBGCVKSTZBA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.38, ALogP 2.75, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccco3)c(O)nc2c1C
InChIKey: WADJLNZHIDPQLR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.35, ALogP 3.12, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O
InChIKey: KHKHYPSATLEMPE-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.4, ALogP 3.85, HBA 8, HBD 0, PSA 111.87, QED 0.41
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: VSFOYBSBQQMBIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.35, ALogP 1.94, HBA 5, HBD 2, PSA 97.64, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nnnc2N1
InChIKey: YRYZMQIQIBCUFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.36, ALogP 2, HBA 7, HBD 2, PSA 97.62, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1Cl
InChIKey: WIAJUICAOMLLJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.82, ALogP 4.31, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)n2[nH]c(=O)cc(C)c2=O)cc1OC
InChIKey: RDKXSXPYXYESQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.3, ALogP 0.75, HBA 6, HBD 1, PSA 90.39, QED 0.9
Compound (SMILES): Cl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BQKXXYXSLPOJGU-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 351.45, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: DQDUSVROBKIAKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.68, ALogP 3.3, HBA 6, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIKey: WOVIIODUEVTMFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.36, ALogP 3.64, HBA 6, HBD 3, PSA 140.25, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2cn3cc(Cl)ccc3n2)ccc1O
InChIKey: LACWCLFCXLQVAT-XVNBXDOJSA-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 358.78, ALogP 3.46, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cc1cccc(N=C(S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3nc2O)c1
InChIKey: ZADSNUOSVPGFAH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 6324 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.6, ALogP 4.85, HBA 4, HBD 2, PSA 51.96, QED 0.34
Compound (SMILES): CN(C)c1nnnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: HBOZHKWNTVJHSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 273.22, ALogP 1.63, HBA 6, HBD 0, PSA 56.07, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIKey: ARWHICKCBNKCBS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.74, ALogP 3.22, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): COC(=O)CSc1nc(C2CC2)nc2ccccc12
InChIKey: INFJJGOFNTXYFE-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 274.35, ALogP 2.77, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: YJXVBAMNAUTWBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1
InChIKey: ZUEFBUFTMAJSMS-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 324.34, ALogP 3.99, HBA 4, HBD 2, PSA 84.48, QED 0.76
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Oc1ccccc1
InChIKey: PDNJWKCZDSXEID-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 296.33, ALogP 2.28, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nnnn23)cc1
InChIKey: RUAKQAIKLYQMFU-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 240.27, ALogP 1.88, HBA 6, HBD 1, PSA 68, QED 0.74
Compound (SMILES): O=C1CCCc2nc(N3CCN(C(=O)c4ccco4)CC3)ncc21
InChIKey: XGYATKHJGIKZHR-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 326.36, ALogP 1.55, HBA 6, HBD 0, PSA 79.54, QED 0.83
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)c1ccco1)C2)Nc1ccccc1C(F)(F)F
InChIKey: BLBGNGWSVDTIKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.45, ALogP 4.05, HBA 4, HBD 2, PSA 74.58, QED 0.74
Compound (SMILES): CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UHOSPRUXWWANAO-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 355.42, ALogP 3.45, HBA 5, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc(CN4C(=O)c5cccnc5C4=O)cc3)CC2)c1
InChIKey: ZFLQXNBOJKXQCC-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 492.56, ALogP 2.4, HBA 7, HBD 0, PSA 100.12, QED 0.49
Compound (SMILES): Cc1ccccc1OCCCCn1c(CO)nc2ccccc21
InChIKey: YEWMBRYMNOCMSQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.4, ALogP 3.7, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)C(C)C
InChIKey: CROYCPATHYJJFV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.52, ALogP 4.76, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIKey: DHJTUJFNFPVBIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.47, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=S)N2CCn3c(nc4ccccc43)C2)cc1
InChIKey: DIIINJBFWMEDLZ-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 352.46, ALogP 3.65, HBA 4, HBD 1, PSA 42.32, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: ZOKXEXIAJFDXMA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.75, ALogP 3.69, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N
InChIKey: UCSYIAIYVYABMU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 2.31, HBA 5, HBD 1, PSA 100.63, QED 0.8
Compound (SMILES): Oc1ccc(C(=S)N2CCCCC2)cc1
InChIKey: AXYKPBYGQHHZIY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 221.32, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: SKNPVPYUCZMRJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.37, ALogP 3.66, HBA 6, HBD 0, PSA 96.89, QED 0.36
Compound (SMILES): C=CCOc1ccc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC
InChIKey: SOCJKOWIDBJNKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 5, HBA 4, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: SYGOHYLKKZSNFB-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 496.59, ALogP 3.65, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=Nc1ccc2c[nH]nc2c1
InChIKey: UYCJOXZCDMIETO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.51, ALogP 3.15, HBA 4, HBD 3, PSA 90.45, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(O)n2)cc1
InChIKey: IHSRCILHIFLPPB-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 397.46, ALogP 3.22, HBA 7, HBD 3, PSA 104.57, QED 0.42
Compound (SMILES): CSc1cccc(NC(=O)c2cnn3ccccc23)c1
InChIKey: UXAWMTUAWVTKOR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 3.31, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: GPEDRPGPKYUYRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 2.89, HBA 4, HBD 0, PSA 31.35, QED 0.76
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCO4)cc1
InChIKey: VNZNECDADOCNLI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 5.27, HBA 5, HBD 1, PSA 60.28, QED 0.77
Compound (SMILES): Cl.c1ccc(CCNCc2ccccc2)cc1
InChIKey: WJRAHTYSUHPAAT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 247.77
Compound (SMILES): O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C/NCc1ccc(F)cc1
InChIKey: JLUWCELTJZPRBB-FOWTUZBSSA-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 359.4, ALogP 2.6, HBA 4, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): Oc1c2c(nc3c(-c4cccc(Br)c4)cnn13)CCCC2
InChIKey: CQWHEDALYIXIOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.21, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2=C(O)CCn3c2nc2ccccc23)cc1
InChIKey: WNJYZRGIWOMPRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): O=C1NC(=O)/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)S1
InChIKey: CHFDKPMDYFIDBA-BQYQJAHWSA-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 291.24, ALogP 1.24, HBA 6, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C
InChIKey: WOODTHRTMANEJS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.91, ALogP 3.9, HBA 5, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1
InChIKey: SNJBIGLSARYXTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 2.71, HBA 5, HBD 1, PSA 88.85, QED 0.74
Compound (SMILES): Cc1ccc(CS/C(Nc2ccccc2C)=C(\C#N)C(N)=O)c(C)c1
InChIKey: HHZMUHJMBACPAA-LVZFUZTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.48, ALogP 4.18, HBA 4, HBD 2, PSA 78.91, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2cccc3ccc4cccnc4c32)cc1.[Br-]
InChIKey: WAOIWDJIAQOJRU-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.34, ALogP 3.63, HBA 3, HBD 0, PSA 59.91, QED 0.25
Compound (SMILES): O=Nc1c(O)n(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: GWAYCTZHDZVALC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.72, ALogP 4.45, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NCc3ccc(C)o3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: NJILSSIPHIVAFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.48, ALogP 4.02, HBA 6, HBD 1, PSA 82.06, QED 0.47
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: UYYURNADXNBWIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 2.55, HBA 9, HBD 2, PSA 101.66, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CSc1nncn1C
InChIKey: PGAXSAPQGJCBDK-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.39, ALogP 1.96, HBA 5, HBD 0, PSA 51.02, QED 0.76
Compound (SMILES): CCCCN(CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)Cc1ccccc1
InChIKey: SRPVWRHEABPUGE-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 466.65, ALogP 4.56, HBA 6, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)C(C)C)cc1
InChIKey: QSLQHJPWIIPNQO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.64, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): COCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: IVVQDTROQMHBTE-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 368.46, ALogP 4.11, HBA 5, HBD 0, PSA 51.66, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1
InChIKey: ATKRMENXGNZBKM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.38, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CNc1ccc(N=Nc2cc[n+]([O-])cc2C)cc1C
InChIKey: BVJQSCJFZZKOAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 3.39, HBA 4, HBD 1, PSA 63.69, QED 0.52
Compound (SMILES): COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: ZJGAXVGKIMESIE-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 296.33, ALogP 2.01, HBA 6, HBD 0, PSA 79.11, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JQCLOXWLBJDKMQ-VOTSOKGWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.27, ALogP 0.48, HBA 4, HBD 4, PSA 124.18, QED 0.48
Compound (SMILES): COC(=O)c1ccc(OC(C)C(=O)c2ccc(C)cc2)cc1
InChIKey: DSDWMACASURKEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3.43, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: BSDPSYPDEUCDSI-UKTHLTGXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 2.54, HBA 5, HBD 1, PSA 88.74, QED 0.86
Compound (SMILES): Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1
InChIKey: JAQYRZSWQASZJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.56, ALogP 4.64, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1F)C(=O)Nc1cccc2ccccc12
InChIKey: FMGBITCJNHTOCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.31, ALogP 3.56, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: NLUNFZLCNBXHOE-MHZLTWQESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5006.97 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.67, ALogP 5.48, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: IYFRDOFHCZMHRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 1.82, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1C
InChIKey: OXJLAXHPXIEUAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 4.56, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QFVHROCVJLELDM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 2.07, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): O=C(NC(=S)N1CCOCC1)c1ccccc1Cl
InChIKey: PJTKVZKIMMJIAD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.77, ALogP 1.69, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCOc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIKey: UCGLBLKLLVGVPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.23, ALogP 3.35, HBA 6, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): Cc1c(C)c2c(OCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: SWJJRPFLWXYUOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP 2.98, HBA 5, HBD 1, PSA 85.97, QED 0.87
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: HIJCWYFBUYWPLU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.47, ALogP 3.96, HBA 6, HBD 1, PSA 76.83, QED 0.67
Compound (SMILES): CCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc(C)cc2)C1
InChIKey: ABQRHGHOVQWKHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC
InChIKey: YJVNWDCZTILMKT-KRWDZBQOSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.49, ALogP 1.92, HBA 6, HBD 2, PSA 97.33, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1
InChIKey: HTYMZKCBFICSDS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 2.03, HBA 6, HBD 2, PSA 71.84, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccccc3)[nH]2)cc1
InChIKey: AUMHUHPPMZRZHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.54, ALogP 4.44, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): Cc1cc(NCc2ccncc2)ccc1Br.O=C(O)C(=O)O
InChIKey: CMASMWYLBPEKKM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): CN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: ZGLLCPWPHJGYBT-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 2.12, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(Cl)cc1Cl
InChIKey: YPWNORSLKSNQSK-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.42, ALogP 4.24, HBA 6, HBD 1, PSA 105.67, QED 0.47
Compound (SMILES): CNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: XDZDENBDOGWINS-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 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): Cc1cccnc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: GCWIBWLLOHLHLN-FNORWQNLSA-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 282.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): N#CC(C#N)=C1[N-]c2ccccc2N=C1[n+]1cccc(NC(=O)c2cccs2)c1
InChIKey: WCNZJHDEIUUXJF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.44, ALogP 4.19, HBA 5, HBD 1, PSA 107.02, QED 0.52
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIKey: ZVZDBHDSMZSFQW-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 374.51, ALogP 2.84, HBA 7, HBD 2, PSA 89.07, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C(=O)c2coc3ccc(OC)cc23)c1
InChIKey: DHAXLZVOCYIADN-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 312.32, ALogP 3.69, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl
InChIKey: JOJGYJLCOCOKNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.83, ALogP 3.78, HBA 3, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(C1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1)N1CCOCC1
InChIKey: PZKIPRBVEUFWAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.87, ALogP 2.46, HBA 6, HBD 0, PSA 71.7, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1
InChIKey: BYRACCUSNXAOOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.41, ALogP 4.48, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1
InChIKey: JTJLLAJHCXSXPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 2.81, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1ccc(CCNCc2ccncc2)cc1OC
InChIKey: GIEPYANIVMIXIM-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 272.35, ALogP 2.43, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: FJYMJSNFCNOBPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.23, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1
InChIKey: VMKAARREXFTFTD-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 290.34, ALogP 2.39, HBA 4, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): Cc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIKey: NSGVJSFHRLSDFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.37, ALogP 2.12, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): I.c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc12
InChIKey: MYRIUSPZMUGCLS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.38, ALogP 4.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1
InChIKey: LGAVONNTIUHYMW-XNTDXEJSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.5, ALogP 2.45, HBA 6, HBD 1, PSA 86.63, QED 0.7