lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)C1
InChIKey: QZFQLZZNYXSEQR-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 288.71, ALogP 1.7, HBA 4, HBD 1, PSA 87.04, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: FQTGOHLUXCHMMS-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): O=C(c1cccs1)N1CCN=C1SCc1ccc(Cl)cc1
InChIKey: WFPBJDWZOQHIMY-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 336.87, ALogP 4.15, HBA 4, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LXUWMPMKSUHMNQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.46, ALogP -1.26, HBA 8, HBD 2, PSA 151.19, QED 0.3
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2S)cc1
InChIKey: RHWDHYXCCUYFPQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): COc1ccnc(NCc2ccc(Cl)cc2)c1C#N
InChIKey: HEIZQPUDKJHMJB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.72, ALogP 3.23, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): Cc1cc(C)c(NC(=O)NC(=O)c2cccc(F)c2)c(C)n1
InChIKey: PTGQOHABDMGMEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.32, ALogP 3.11, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCC(=O)NC(C)C(c1cccs1)N1CCOCC1
InChIKey: HFTBMMBIZQNMHV-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 282.41, ALogP 2.04, HBA 4, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cn1c(/C(C#N)=C(\O)CN2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIKey: SFRYIUXTTFRENX-QOCHGBHMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.49, ALogP 3.18, HBA 6, HBD 1, PSA 68.32, QED 0.54
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCC2CC)c1
InChIKey: QIQKTLDIGVEROS-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 314.47, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: CWACZGXIBSXHTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.41, ALogP 3.02, HBA 6, HBD 0, PSA 89.98, QED 0.39
Compound (SMILES): COc1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: YHANWJGMIFUQFP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.41, ALogP 5.04, HBA 4, HBD 2, PSA 49.94, QED 0.55
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1
InChIKey: MDHVPMVDWIFFGB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 1.8, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCc3ccccc3C2)cc1
InChIKey: MMMVKSSXPPOEEL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 339.44, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHYVILOSGDMSSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.81, ALogP 1.92, HBA 5, HBD 2, PSA 92.57, QED 0.69
Compound (SMILES): CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1
InChIKey: DKTOKZDGYZKVIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.49, ALogP 2.74, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChIKey: YMBLHIJONPMBJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.42, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccc(F)c(F)c1
InChIKey: MHRLAAFXGUQIOM-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 264.23, ALogP 2.12, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CN(C)c1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIKey: SJGYZLPQUOFJJI-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 242.24, ALogP -0.56, HBA 8, HBD 3, PSA 130.44, QED 0.46
Compound (SMILES): COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)o2)nc1C
InChIKey: BNCXYFFLKDHSRU-VOTSOKGWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.34, ALogP 2.79, HBA 6, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): c1ccn2cc(-c3ccc4c(c3)OCCO4)nc2c1
InChIKey: PJPWEMITJSQDRX-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 252.27, ALogP 2.77, HBA 4, HBD 0, PSA 35.76, QED 0.67
Compound (SMILES): COCCCNc1nc2c(=O)[nH]c(=O)n(C)c2[nH]1
InChIKey: GRDOHBKGSGKZDR-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP -0.6, HBA 6, HBD 3, PSA 104.8, QED 0.62
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCSCC3)cc2nc1C
InChIKey: KAGXGDFRBMGITD-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 302.4, ALogP 2.83, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(Cn1nnc(-c2ccc(F)cc2)n1)OCC(=O)c1ccccc1
InChIKey: WNHKSZHVJNWLAF-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 340.31, ALogP 1.91, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)NNc1nc2c(F)cccc2s1
InChIKey: AHJFWPADOKSKIE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.35, ALogP 2.96, HBA 5, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1
InChIKey: BCDQHNPDEBYHCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.46, ALogP 3.34, HBA 9, HBD 0, PSA 91.63, QED 0.37
Compound (SMILES): CCc1noc(C)c1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: KVORVDGGNLVRKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.53, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.67
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIKey: WCBYGLGJMZEUAV-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 418.52, ALogP 3.25, HBA 5, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WGWNMQXNLHKPPB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  39280 nM (pChEMBL 4.406000137329102)
Descriptors: MW 437.57, ALogP 4.08, HBA 5, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1N=C(S)NC1CCCC1
InChIKey: VTWYPXQHBYELIH-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 252.36, ALogP 3.58, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1
InChIKey: GAYRBSIQRGNJMS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.37, ALogP 3.3, HBA 7, HBD 0, PSA 89.44, QED 0.54
Compound (SMILES): COc1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UNJJEHNRMNPHDJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.38, ALogP 2.22, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: HGGVSGQHMAIPSB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.52, ALogP 5.06, HBA 2, HBD 2, PSA 29.32, QED 0.38
Compound (SMILES): Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3
InChIKey: VWSFKHFDPRSPLA-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 285.37, ALogP 3.69, HBA 5, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CN(c1nc(-c2ccc(Br)cc2)cs1)C1CCS(=O)(=O)C1
InChIKey: IHAPMOBRYZOQFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.32, ALogP 3.2, HBA 5, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): CCCCOC(=O)CCNc1nnc(O)nc1O
InChIKey: BSLBQWMCQAHUQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.26, ALogP 0.43, HBA 8, HBD 3, PSA 117.46, QED 0.47
Compound (SMILES): COC(=O)CNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1
InChIKey: XZSBVPCBEXKSHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 1.83, HBA 8, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: UGGKRXKFQMVAEG-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 49020 nM (pChEMBL 4.309999942779541)
Descriptors: MW 290.27, ALogP 0.63, HBA 6, HBD 2, PSA 93.06, QED 0.78
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: WQEFITVARAYUNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.29, ALogP 4.52, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIKey: QZRBNKZWYNKHCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.46, ALogP 4.01, HBA 5, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)c(C)c1
InChIKey: VRMVSHOHANAVAR-XNTDXEJSSA-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 393.4, ALogP 1.41, HBA 6, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccco2)C(C)(C)c2ccccc21
InChIKey: SGYSSIBFSFIGGU-BOPFTXTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.32, HBA 5, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C
InChIKey: JXWBKQHWEZYINP-ZROIWOOFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 254.36, ALogP 4.34, HBA 3, HBD 1, PSA 35.82, QED 0.83
Compound (SMILES): Cc1ccc2nc(COc3ccc(Cl)cc3)cc(=O)n2c1
InChIKey: ZBSDBTTWODCHQQ-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 300.75, ALogP 3.24, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21
InChIKey: CLNDPGGCZWREBJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 303.36, ALogP 2.53, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): N=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccccc2)cs1
InChIKey: XQGMMBVYBUPQID-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.43, ALogP 5.86, HBA 4, HBD 1, PSA 49.88, QED 0.4
Compound (SMILES): CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C
InChIKey: IQNSDHRDTNIKGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.5, ALogP 3.98, HBA 9, HBD 0, PSA 109.38, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(C)n3)c3ccccc3c2=O)cc1
InChIKey: NALKVBQKSLASBX-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 443.46, ALogP 2.47, HBA 7, HBD 2, PSA 115.21, QED 0.47
Compound (SMILES): CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12
InChIKey: HLNBPVBEGPNMSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.25, ALogP 2.39, HBA 2, HBD 2, PSA 70.16, QED 0.85
Compound (SMILES): CCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O
InChIKey: RTCVJYQAXQBCEU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 378.46, ALogP 3.98, HBA 6, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: ALAUEHLHUJUIGR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.8, ALogP 3.24, HBA 5, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: OZJQHRRGJJVKET-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.48, ALogP 4.53, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)CCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: DJDQRHHPFUJFGF-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 349.5, ALogP 3.57, HBA 4, HBD 2, PSA 53.93, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1
InChIKey: FHLOMVFBBXBFMS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.74, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CC(C)c1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: FGRWMJNWSTTZRH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 216.29, ALogP 2.15, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)no1
InChIKey: TYZUXHBCGBRBSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.84, ALogP 3.29, HBA 7, HBD 1, PSA 99.25, QED 0.63
Compound (SMILES): Cc1ccc(OCCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: ZRDUSLAVBOSTHF-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 340.42, ALogP 2.82, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: ALSLDYJTFGXFLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.76, ALogP 5, HBA 5, HBD 0, PSA 63.16, QED 0.57
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIKey: ZWUDMMPAAOKRHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.87, ALogP 3.44, HBA 4, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2C(=O)c2cccs2)c1
InChIKey: SSHQWGMQCNMMIQ-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 330.48, ALogP 4.11, HBA 4, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1
InChIKey: VPZQDGFPCVCBCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.37, ALogP 3.59, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Cl.Oc1cccc(CN2CCCCC2)c1
InChIKey: KOGCGJZGEVBWDE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 191.27, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): c1ccc(-c2ccnc3ncnn23)nc1
InChIKey: LUPDLHDPSYIBAC-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 197.2, ALogP 1.19, HBA 5, HBD 0, PSA 55.97, QED 0.59
Compound (SMILES): CCOC(=O)c1c(Nc2ccccc2)sc(/C=C2\C=Nc3ccccc32)c1O
InChIKey: HLYKAZNYFXPIOO-WYMLVPIESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.46, ALogP 5.63, HBA 6, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1
InChIKey: AMJAADFHJLSCDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 5.07, HBA 7, HBD 2, PSA 102.05, QED 0.34
Compound (SMILES): COCc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: KRXGTCHGUODPAZ-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 255.28, ALogP 2.25, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FJDNIGBGUJFUDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.61, ALogP 3.69, HBA 2, HBD 1, PSA 18.51, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1
InChIKey: CVNILSGPAGCTHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 2.86, HBA 6, HBD 1, PSA 91.81, QED 0.87
Compound (SMILES): c1ccc(SCc2nc(-c3cccnc3)no2)cc1
InChIKey: VFJOWBNMUGGMJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: NNGXWSJCTXANCH-DHZHZOJOSA-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 294.31, ALogP 3.62, HBA 5, HBD 1, PSA 68.38, QED 0.8
Compound (SMILES): Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: FHCFHYZGMGFRJH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.33, ALogP 1.9, HBA 7, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): Cc1cc(Br)c2[nH]cc(CCNC(=O)c3ccco3)c2c1
InChIKey: ZURLLZIXXNHIKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.21, ALogP 3.8, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): CCCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1cccnc1
InChIKey: GLYBFCOQUYSCOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 3.7, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): Cc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1
InChIKey: GOXVCKCGHTVJLA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.47, ALogP 2.95, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1
InChIKey: FYHYJWHGEYJLQH-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 282.34, ALogP 3.26, HBA 2, HBD 2, PSA 58.03, QED 0.75
Compound (SMILES): Cc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: WMFUNMBQFQPWFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.49, ALogP 4.44, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1
InChIKey: UTDXHEHIDDGBFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 3.23, HBA 6, HBD 2, PSA 98.88, QED 0.63
Compound (SMILES): O=C(CSC1=NCCS1)N1CCCCCC1
InChIKey: ZBINERQJOKQQQN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.41, ALogP 2.23, HBA 4, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1Cl
InChIKey: QJMUFOCELLNAIM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.9, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)s1
InChIKey: CNLKILKNPKLNSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 3.83, HBA 6, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SBYDPANTRXQTOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.22, ALogP 2.84, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O
InChIKey: VZBFXCHCSOFTQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.54, ALogP 4.02, HBA 4, HBD 1, PSA 50.5, QED 0.88
Compound (SMILES): C/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1
InChIKey: ITKQFGQTDMNLDY-SFQUDFHCSA-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 424.45, ALogP 1.65, HBA 6, HBD 2, PSA 110.8, QED 0.44
Compound (SMILES): O=C(O)/C(=C1\OC(=O)c2ccccc21)c1ccccc1
InChIKey: FYVAVBJZCHTYMI-YPKPFQOOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: HROUXMFRJYZAAD-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 255.23, ALogP 2.23, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: WURMTYWJGXZFCH-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 481.96, ALogP 5.54, HBA 5, HBD 1, PSA 92.51, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1
InChIKey: VYMKMPHIXKWQFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.41, ALogP 1.82, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): Cc1c(OCC(=O)C(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: WZCCCLBSSAXGLO-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.41, ALogP 3.97, HBA 4, HBD 0, PSA 56.51, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: UFQXAZIEXBPSIB-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 388.49, ALogP 3.27, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)C1CC1
InChIKey: FNUNALVHIOTNGO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.76, ALogP 2.07, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1
InChIKey: CJONOVRLBIHLIM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.4, ALogP 2.18, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): COCCN(C(=O)C(C)C)c1nnc(-c2cccc(C)c2)s1
InChIKey: CKBSAKNGNATORG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 3.15, HBA 5, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): CC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: IRGOUMNCJFPLGO-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 307.39, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.8