lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1
InChIKey: DHYKSQOZAKNFFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.57, ALogP 3.53, HBA 8, HBD 1, PSA 81.81, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCCO)cc1
InChIKey: NNAYASCVTJLOSH-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 439.5, ALogP 2.42, HBA 8, HBD 3, PSA 145.07, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)OCCN3
InChIKey: PLHFTXHOILCZKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.22, ALogP 1.91, HBA 4, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1
InChIKey: WHBWHZVPNAURHW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.52, ALogP 4.27, HBA 3, HBD 1, PSA 31.65, QED 0.78
Compound (SMILES): CCc1nnc(NC(=O)C(=O)NCCOC(=O)c2ccccc2Cl)s1
InChIKey: NWHGINUQHLOYFY-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 382.83, ALogP 1.67, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: SWBLLSQMOMPTMC-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 207.25, ALogP 1.49, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): CCN(CC)CCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIKey: GFBQXPRGIHEBLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.57, ALogP 4.77, HBA 6, HBD 0, PSA 46.84, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(CCl)cs1
InChIKey: HZBVELBOHCAIDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.78, ALogP 3.37, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC2=NC(=N)c3ccccc32)c1
InChIKey: LRKAIJYTIZTIFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.47, ALogP 3.69, HBA 5, HBD 3, PSA 103.64, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CCCC4)cc1
InChIKey: SZZIEUHVPZVEIC-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 311.41, ALogP 3.03, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: XSGVFKBAXULINW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 508.6, ALogP 3.71, HBA 8, HBD 0, PSA 92.28, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: RYVDVOZQRTUCLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.35, ALogP 1.28, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ULMFONLDDAVFSI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.23, ALogP -1.07, HBA 6, HBD 2, PSA 102.2, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cccnc21
InChIKey: IQGPJPSNAXLINT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.97, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(C)no1
InChIKey: HYXUINOPKKGMQY-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 230.27, ALogP 2.8, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CC1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)CC(C)O1
InChIKey: AXEXWHZDQAYIER-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.9, ALogP 2.86, HBA 6, HBD 0, PSA 60.25, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: MEHQNBBEVDBNKD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.83, ALogP 4.43, HBA 4, HBD 3, PSA 74.5, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)cc1C
InChIKey: ZCWDKCQSVXFIKL-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 407.86, ALogP 3.49, HBA 6, HBD 1, PSA 81.81, QED 0.56
Compound (SMILES): CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)OC1=S
InChIKey: QJWXYJVEEPDIHI-PFONDFGASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.41, ALogP 3.22, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCC(=O)NCc1cccnc1
InChIKey: YZRHTQUNJVNOFW-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 480.52, ALogP 3.76, HBA 7, HBD 3, PSA 131.79, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: ALHMHPNOEONPMW-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 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CC(C)c1nccn1CCC(=O)O.Cl
InChIKey: IBXROQZOCMEXLE-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 182.22, ALogP 1.48, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: UGCOQLKJLIKWCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.25, ALogP 4.48, HBA 6, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)c1
InChIKey: ACOCVPBXFYMYNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.46, ALogP 4.1, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIKey: WUHJTVQRZXDFPE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.41, ALogP 1.3, HBA 7, HBD 1, PSA 119.08, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIKey: GTUYGOXLESKWCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 2.52, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CN(C(S)=NC1CCCCC1)C1(c2ccccc2Cl)CCCCC1=O
InChIKey: CBXZCXFSSRYOGA-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 378.97, ALogP 5.23, HBA 2, HBD 1, PSA 32.67, QED 0.44
Compound (SMILES): CC1COC(Cn2c3ccccc3c3ccccc32)O1
InChIKey: AFHSKLXOUIJSRM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.33, ALogP 3.56, HBA 3, HBD 0, PSA 23.39, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(C2NCCc3sccc32)cc1
InChIKey: KIPRTQNWIXZVKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.32, ALogP 4, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: KXWCJVZZXBUEEZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  15040 nM (pChEMBL 4.822999954223633)
Descriptors: MW 488.59, ALogP 3.86, HBA 6, HBD 2, PSA 110.42, QED 0.44
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(C)c2)c1C
InChIKey: KQFMFSVQYAIXRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.34, ALogP 3.5, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIKey: QLJVBVQSUMBMHD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.83, ALogP 2.56, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: FJPMKOBSRUDTNJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.45, ALogP 1.98, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccc(OCc2nnc3n2N=C(c2ccccc2)C(CC(=O)O)S3)cc1
InChIKey: WHSINTYVARJRCG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.46, ALogP 3.07, HBA 8, HBD 1, PSA 98.83, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1
InChIKey: VPRQINYOEFXPHA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.4, ALogP 2.62, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(N)c2C#N)ccc1O
InChIKey: BGYCDCILPRXBLK-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 388.43, ALogP 3.93, HBA 6, HBD 3, PSA 121.26, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIKey: PHZMPQCLBODHGE-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 406.46, ALogP 2.28, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: ZUTAISMUPDIEPE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.51, ALogP 3.27, HBA 7, HBD 0, PSA 97.88, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1C
InChIKey: JSOUKOLKALRVRT-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 322.41, ALogP 3.53, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1OC
InChIKey: UNTPEXBRMCIICS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.53, ALogP 3.19, HBA 8, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): CC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12
InChIKey: VJTOFNDVNYEUDU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.36, ALogP 2.14, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PEHRYNCHMWUNMS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.25, ALogP 2.61, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)o1
InChIKey: OHIMIXUWTWBDBR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.85, ALogP 4.12, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): Fc1cc(F)cc(NC(S)=NCCCN2CCOCC2)c1
InChIKey: LTKBUDCRYXMJJF-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 315.39, ALogP 2.38, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): COc1cc(-c2nc(CN(C)C(C)c3ccncn3)c(C)o2)ccc1F
InChIKey: MISZQUXHEZZVBD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.4, ALogP 3.78, HBA 6, HBD 0, PSA 64.28, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(F)cc1
InChIKey: ZJBZRMVPGWPNRR-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 447.47, ALogP 3.78, HBA 6, HBD 1, PSA 94.19, QED 0.44
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)C)c1
InChIKey: JGXACYSHZGCCEV-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 279.29, ALogP 1.85, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCCC3)c1
InChIKey: HFIQWLSGXSIVOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.49, ALogP 3.98, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: HNFJVIPPGWJMGX-VAWYXSNFSA-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 327.38, ALogP 3.91, HBA 5, HBD 1, PSA 56.79, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIKey: NKGLOIJKAQUZPF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 14404 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.37, ALogP 1.58, HBA 7, HBD 1, PSA 116.36, QED 0.46
Compound (SMILES): CCOC(=O)C1C(=O)C=C(N2CCOCC2)CC1c1cccc(OC)c1
InChIKey: NXVBLOXYDZFGOT-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 359.42, ALogP 2.15, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1.O=C(O)C(=O)O
InChIKey: GQEFFONJDCMXRV-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 302.42, ALogP 2.53, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: PURSCPWSSIUMTA-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 386.46, ALogP 3.93, HBA 6, HBD 0, PSA 52.41, QED 0.53
Compound (SMILES): O=C1CCC(=O)N1Cc1c(Cl)cccc1Cl
InChIKey: BELUBXOPLBSVNQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.1, ALogP 2.64, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: YHKSOEKUCNSKLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.3, ALogP 3.85, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: VBCJXHUNFOSYHY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 2.09, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1
InChIKey: DBYNKHJNYGHMPU-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 451.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.27, QED 0.33
Compound (SMILES): CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: QFIYZMTXSYRNNX-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 348.82, ALogP 3.12, HBA 7, HBD 0, PSA 69.9, QED 0.4
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIKey: GMMRENVEYOEFMA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.51, ALogP 3.21, HBA 4, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC
InChIKey: GNFHEHYJOWHXTC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.48, ALogP 1.47, HBA 8, HBD 2, PSA 120.88, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccccc1
InChIKey: FZVLVMRGZRRBFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br
InChIKey: SNBJPUOITOMXIV-STZFKDTASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 538.35, ALogP 3.94, HBA 5, HBD 3, PSA 138.64, QED 0.21
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(F)cc1Cl
InChIKey: FWRHYLUKECMZQH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.76, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)CCCc3cccs3)n2)cc1
InChIKey: UPJVKGFXIFKQFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.51, ALogP 4.79, HBA 5, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: DCMNFTSQWWUTMR-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 420.54, ALogP 2.25, HBA 6, HBD 0, PSA 84.74, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: MCTFKFAJCCQSRS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.31, ALogP 3.22, HBA 2, HBD 1, PSA 42.09, QED 0.82
Compound (SMILES): Fc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: SNASFTIQWCBUSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.49, ALogP 4.16, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): O=c1c2c3n(c(S)nc-2nn1-c1ccccc1)CCCCC3
InChIKey: QUUZUIMRZFXPLL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.4, ALogP 2.55, HBA 6, HBD 1, PSA 52.71, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)n1
InChIKey: MQZWBLMRFPEUTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 395.53, ALogP 2.91, HBA 6, HBD 2, PSA 97.39, QED 0.66
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIKey: QLYRCNUDUMNWHD-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 371.49, ALogP 3.89, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNc3nc(C)cc(C)n3)c3ccccc3C2=O)cc1
InChIKey: QAIKSQAZKOHCBE-STZFKDTASA-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 429.48, ALogP 3.64, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: DSPVYIWYKOCJBV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 435.18, ALogP 3.86, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cc(F)ccc1F
InChIKey: MFFQLPRDOSCVCN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.43, ALogP 3, HBA 5, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): CC(=O)NC(c1ccco1)c1ccc2cccnc2c1O
InChIKey: HEZNTDQCEKDWGC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 2.76, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): CCOCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: MFYHHFIESFNULL-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 367.88, ALogP 3.13, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cc1ccc(CN(CCO)Cc2ccc(C)o2)o1
InChIKey: IXKAJFWCCPHEKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 2.48, HBA 4, HBD 1, PSA 49.75, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIKey: BFHFUYCOHQVYNR-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 325.42, ALogP 5.22, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: BCQSDTJMYSQHCQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.52, ALogP 2.73, HBA 9, HBD 0, PSA 77.77, QED 0.56
Compound (SMILES): CN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1
InChIKey: SYLRNXYWEXZSKW-RVDMUPIBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.47, ALogP 2.02, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(N)=O
InChIKey: QXKJNSXWKYKBRV-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 270.32, ALogP 1.59, HBA 5, HBD 1, PSA 92.66, QED 0.85
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: NGXPIIYFSDAXOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.27, ALogP 2.31, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): CCc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1
InChIKey: PLELWGSQKUKBRU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 3.29, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: AHOACJKPVOPPPA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCCNC(=O)Cn1cnc2sc(C(=O)N3CCCC(C(=O)OCC)C3)c(C)c2c1=O
InChIKey: CDTWZLQECXRKBG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 1.71, HBA 8, HBD 1, PSA 110.6, QED 0.65
Compound (SMILES): COc1cc(/C=C\C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC
InChIKey: RYJPNPCOZVBKOX-HJWRWDBZSA-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 397.39, ALogP 2.03, HBA 9, HBD 0, PSA 101.77, QED 0.44
Compound (SMILES): Cc1nccc(O)c1OCc1ccccc1
InChIKey: WBKGCSWOAILTET-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 215.25, ALogP 2.67, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): COC(=O)Cc1nnc(NC(=O)c2ccccc2)s1
InChIKey: RKGCXIVSPWBKNE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.31, ALogP 1.51, HBA 6, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIKey: MQNYGFDIBRAGIC-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 411.44, ALogP 3.03, HBA 9, HBD 0, PSA 84.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)cc1C
InChIKey: VOIXBVFBPDBMPS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.47, ALogP 3.28, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): Cc1cc(C)c[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZXXPMGKOKDTHSK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 0, PSA 86.26, QED 0.6
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: XUMVOFLPRDWHBI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.42, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1.[Cl-]
InChIKey: YLZXDSZQEUXMNQ-HCUGZAAXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 450.46, ALogP 3.79, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1OCC
InChIKey: XDJKHNKTELCJGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.63, ALogP 5.36, HBA 6, HBD 1, PSA 80.76, QED 0.41
Compound (SMILES): Cc1ccc(N=C(S)NCCSc2ccc(Cl)cc2)c(C)c1
InChIKey: ODTZZGNKAXMTLT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.94, ALogP 5.26, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): C[n+]1ccc(C=NNc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1.[Cl-]
InChIKey: VIQBTOWJYYIFBA-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 341.61, ALogP 3.18, HBA 4, HBD 1, PSA 64.95, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIKey: KFUJLHJJUWBDJA-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 401.47, ALogP 3.32, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OCC)c1C
InChIKey: YVGKSCKDZIMCLX-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 355.41, ALogP 2.53, HBA 7, HBD 1, PSA 90.93, QED 0.79