lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3C2c2ccccn2)no1
InChIKey: FTGRZNWDFLUOKD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.52, ALogP 3.88, HBA 7, HBD 1, PSA 97.14, QED 0.45
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1C(=O)O
InChIKey: DQMYLLBAFOKVNE-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 320.35, ALogP 3.21, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: NOXSUCYAECVQSX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.38, ALogP 3.28, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): CC12CCC3C(CCC4N(CCO)CCC34C)C1CCC2O.Cl
InChIKey: WWTCUKDZEAQQHR-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 307.48, ALogP 2.66, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(C)c1
InChIKey: PJORRHKPBGQQOW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.54, ALogP 3.3, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): O=C(O)c1cccc(CSc2nc[nH]n2)c1
InChIKey: CHULQRAHEDIFFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.27, ALogP 1.8, HBA 4, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1
InChIKey: KZXKXDGMAASZQV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 2.24, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1
InChIKey: MYUQNASXBBODRG-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 322.84, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(C)C1CCCCC1
InChIKey: AGXPPRKBRWPXLL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.41, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccccc1Cn1c(CNS(=O)(=O)c2c(C)cc(C)cc2C)nc2cccnc21
InChIKey: ZILGHSUPJSXNQD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.56, ALogP 3.89, HBA 6, HBD 1, PSA 86.11, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccncc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: VESKPKLMOONXFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 359.6, ALogP 3.84, HBA 4, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIKey: HWPMMSYTQPSOPP-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 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1
InChIKey: VCGUYYMHXBKXDN-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 357.44, ALogP 1.93, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C(=O)NN
InChIKey: KDLBGTXYFXKNLL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 216.24, ALogP 0.99, HBA 3, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(SC3CCCC3)nc(C3CC3)nc2n(C)c1=O
InChIKey: YEYDDDZXAKMCRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 1.94, HBA 7, HBD 0, PSA 69.78, QED 0.8
Compound (SMILES): [O-][n+]1onc2c1CCC1N(O)C(c3ccccc3)CC21O
InChIKey: KCRYRGHFKYXPRM-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 289.29, ALogP 0.65, HBA 6, HBD 2, PSA 96.67, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21
InChIKey: FFSDOGXJFRFWJZ-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 403.46, ALogP 4.89, HBA 6, HBD 0, PSA 72.37, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(c3c4c(nc5nncn35)CCC4)CC2)cc1
InChIKey: SWHSSYIKJUDPTF-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 350.43, ALogP 1.95, HBA 7, HBD 0, PSA 58.79, QED 0.72
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)oc2c1C
InChIKey: KZKNQYUJGNVFNK-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 440.52, ALogP 3.84, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: UUMCKTHSXIEKMU-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 482.61, ALogP 3.45, HBA 6, HBD 0, PSA 86.96, QED 0.53
Compound (SMILES): COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O
InChIKey: RKYQHJLGLRHIIU-XFFZJAGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.23, ALogP 1.48, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1
InChIKey: BPYONORBMAUOLH-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 353.45, ALogP 3.01, HBA 6, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(C)cc2)cc1OC
InChIKey: HXKPBTLIIXTNEU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.4, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\CC(C)C/C(=C\c2cc(OC)c(OC)cc2OC)C1=O
InChIKey: RZDYFENYNMZGPB-ROUMAOROSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.55, ALogP 5.2, HBA 7, HBD 0, PSA 72.45, QED 0.49
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c2ccccc21
InChIKey: ZNUXUHVXVJIWFH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.38, ALogP 3.2, HBA 4, HBD 0, PSA 51.54, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(C)n2)cc1
InChIKey: SCDVSPDVOHOIPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.44, ALogP 3.15, HBA 4, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(N(C)C)cc1
InChIKey: IRZCIGMOYMHWKF-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 368.51, ALogP 3.42, HBA 4, HBD 1, PSA 40.1, QED 0.84
Compound (SMILES): CCc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1
InChIKey: HFPCSACDAWYTKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.5, ALogP 4.11, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1N=C(NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: HWBIAPFYBHJOFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.92, ALogP 4.77, HBA 4, HBD 1, PSA 58.53, QED 0.52
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)NN=C(S)NCC3CCCO3)o2)c([N+](=O)[O-])c1
InChIKey: MOZJFSQUTKQNEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.47, ALogP 2.77, HBA 7, HBD 3, PSA 128.23, QED 0.19
Compound (SMILES): COc1ccccc1NC(=O)Cc1csc(N=C(S)Nc2ccc(C)cc2)n1
InChIKey: QBWBWKNJWQZLKC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.54, ALogP 4.67, HBA 5, HBD 3, PSA 75.61, QED 0.31
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1nc3ccccc3n1C)oc1ccccc12
InChIKey: ZBXPOEZBBLPVLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.52, ALogP 5.6, HBA 6, HBD 1, PSA 69.29, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1OC(C)=O
InChIKey: VRGHKFJCGMHBBL-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 354.31, ALogP 3.44, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1
InChIKey: BDLQJOLPSUPWII-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 415.4, ALogP 3.17, HBA 7, HBD 2, PSA 140.78, QED 0.42
Compound (SMILES): Oc1c2c(nc3nc(Cc4ccccc4)nn13)CCC2
InChIKey: AXXNHVLFLBQPEX-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 1.91, HBA 5, HBD 1, PSA 63.31, QED 0.77
Compound (SMILES): C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: NPQAHSSRDGPIGQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.32, ALogP 1.78, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): Cc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O
InChIKey: SMBAPSKEXDHNHW-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 317.2, ALogP 2.26, HBA 6, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): Cc1cc(C)cc(CC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)c1
InChIKey: WOHNPUFCCXODEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 3.2, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1
InChIKey: KXKJHRFLIAEMER-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 455.56, ALogP 3.45, HBA 5, HBD 2, PSA 100.88, QED 0.54
Compound (SMILES): Cc1ccc(CN2C(=O)N(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccccc32)cc1
InChIKey: YYLUIPXUVVIIGE-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 426.93, ALogP 5.29, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl
InChIKey: KSCQDDRPFHTIRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.38, ALogP 3.23, HBA 3, HBD 1, PSA 30.33, QED 0.86
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccccc1Cl
InChIKey: BXKXVOQGFBLEQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.94, ALogP 3.62, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O
InChIKey: ZBVQGOYLZYYSNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.6, ALogP 3.71, HBA 7, HBD 2, PSA 110.42, QED 0.5
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2cccc(C)c2)cc1
InChIKey: KPDPHXRQXSNETA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.4, ALogP 4.74, HBA 2, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C
InChIKey: RYLQZQIWNKAVGJ-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 379.44, ALogP 4.33, HBA 5, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1
InChIKey: PCBJRDAAWQCKGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 2.69, HBA 4, HBD 0, PSA 60.23, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: KTRSOWQKZZRNDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.52, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1ccc(CN(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2cccc(OC)c2OC)cc1
InChIKey: WWNGTXREYRPHQS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 566.66, ALogP 4.41, HBA 8, HBD 2, PSA 132.23, QED 0.33
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NC4CCCCC4)nn3c2C)c1
InChIKey: ITCLHLLNPWCTEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.59, ALogP 4.18, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-n1c(S)nnc1CN1CCCCC1
InChIKey: UASOCGWCZBVPBB-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 342.39, ALogP 3.56, HBA 5, HBD 1, PSA 33.95, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1
InChIKey: WOHVCSTZILCJFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 518.64, ALogP 2.41, HBA 7, HBD 0, PSA 109.23, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: XCUJFFUXYYHWIE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.46, ALogP 3.45, HBA 7, HBD 1, PSA 94.07, QED 0.48
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F
InChIKey: CVOIFXLFJHGHBZ-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 391.2, ALogP 3.47, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c(C)c1
InChIKey: SSTGORJBAICJOK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.53, ALogP 4.27, HBA 7, HBD 1, PSA 86.24, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccco1)Cc1ccccc1F
InChIKey: JSLOSYMNFIVLQC-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 387.84, ALogP 4.99, HBA 3, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1cccs1
InChIKey: UZEIZTATHGADJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.57, ALogP 4, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): COc1ccc(C2C(C(=O)N3CC(C)CC(C)C3)c3ccccc3C(=O)N2C)cc1
InChIKey: QWZWKHVQNCFOCR-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 406.53, ALogP 4.11, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCCNC(=O)c2cnccn2)cc(OC)c1OC
InChIKey: ZGJQGZMBLAUMKB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.37, ALogP 0.66, HBA 7, HBD 2, PSA 111.67, QED 0.67
Compound (SMILES): CCN(CC)CCCNc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cn1
InChIKey: UYLNSTPDYDTTCZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.56, ALogP 4.98, HBA 7, HBD 1, PSA 76.31, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1
InChIKey: HZHQPFPJCPBYII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 474.38, ALogP 2.21, HBA 5, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIKey: LYMFMAVNXIVZBS-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 363.4, ALogP 1.52, HBA 5, HBD 2, PSA 132.4, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3
InChIKey: YPKAKLVINSHOEK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 332.43, ALogP 2.78, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): N#Cc1ccc(COC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1
InChIKey: BIAIATNTDIUTOX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.4, ALogP 2.69, HBA 4, HBD 0, PSA 70.4, QED 0.75
Compound (SMILES): COCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(Cl)ccc2c1=O
InChIKey: OYBMKCQQIVHHKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.86, ALogP 3.37, HBA 8, HBD 0, PSA 83.56, QED 0.34
Compound (SMILES): Cc1cccc(-c2noc(CCC(=O)Nc3ccccc3)n2)c1
InChIKey: REWRURKSBZNPAQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 3.62, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC
InChIKey: BJIFFNJXJIXDCS-KIYNQFGBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.37, ALogP 1.16, HBA 5, HBD 2, PSA 85.25, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: ADKLPKIYIJGKGO-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 375.84, ALogP 4.13, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CCc1ccccc1
InChIKey: CZFUFROVIJSLHK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6282 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.54, ALogP 4.3, HBA 7, HBD 0, PSA 65.6, QED 0.32
Compound (SMILES): COCC(C)n1c(COc2ccccc2F)nnc1SCc1c(C)noc1C
InChIKey: ZMQLHZMTWBWIJZ-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 406.48, ALogP 4.1, HBA 8, HBD 0, PSA 75.2, QED 0.5
Compound (SMILES): Cc1occc1C(=O)NN=C(S)Nc1cccc([N+](=O)[O-])c1
InChIKey: SIJDXSNGWRWXTL-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 320.33, ALogP 2.54, HBA 5, HBD 3, PSA 109.77, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIKey: NCKUZXSLTSSFKJ-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 389.5, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1
InChIKey: LIOVQBIKVBEMDT-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 485.4, ALogP 5.9, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEMKEIULCRDYJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.9, ALogP 3, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O
InChIKey: CQZJGXRLCJFNEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.37, ALogP 2.86, HBA 5, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NCN2C(=O)c3ccccc3C2=O)c1
InChIKey: HUYMAOSOJRPMOJ-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 310.31, ALogP 2.14, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OCC)cc4)cc3N)cc2c1C
InChIKey: YNMBIJJQJAKASH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.52, ALogP 4, HBA 9, HBD 1, PSA 126.65, QED 0.4
Compound (SMILES): Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O
InChIKey: DDKNQLXCEDHYBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.79, ALogP 4.06, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)NC(=O)c1cccn1C)(C3)C2
InChIKey: GXHUPOKUYNGWBV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.46, ALogP 1.3, HBA 6, HBD 2, PSA 106.5, QED 0.72
Compound (SMILES): COC(=O)/C=C1/SC(NC(=O)c2ccccc2)=NC1=O
InChIKey: PEZNIDBNBKQAPF-VQHVLOKHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.3, ALogP 1.1, HBA 5, HBD 1, PSA 84.83, QED 0.65
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1
InChIKey: JGEBSSTWEFAKAN-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 377.44, ALogP 3.03, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1
InChIKey: SRZDOHIRFNZTJS-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 452.58, ALogP 3.02, HBA 7, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C
InChIKey: JLLIOVYGPCHAQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.49, ALogP -0.54, HBA 7, HBD 4, PSA 173.76, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: NJRZVNZHZIRTDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.34, ALogP 4.51, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIKey: WBCKMGKHHGQGCM-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 440.53, ALogP 5.49, HBA 6, HBD 1, PSA 72.8, QED 0.28
Compound (SMILES): CC(C)On1c(SC(C)C)nc2ccccc2c1=O
InChIKey: MICPWUHUVNBIRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.38, ALogP 2.73, HBA 5, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): Cc1nc2ccc(NC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc2s1
InChIKey: NREXRADTHGJTGU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.48, ALogP 4.22, HBA 6, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(CCO)CC3)c2c1.Cl
InChIKey: VPIDKNJUXJSAHZ-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 394.47, ALogP 3.25, HBA 5, HBD 1, PSA 66.15, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: GJLZTMGEHAPJCN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.33, ALogP 3.06, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): CCN1C(NCc2ccc(OC)cc2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: RRRSUCJOBAJYGE-HBGVWJBISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 3.4, HBA 6, HBD 1, PSA 63.16, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cc(C)ccn1
InChIKey: NMNIMWFHJRQLSX-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 387.44, ALogP 4.34, HBA 5, HBD 1, PSA 71.53, QED 0.66