lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)n2nc(C)cc2C)ccc1O
InChIKey: YRCJQSOMTKRNQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.27, ALogP 1.9, HBA 5, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: MPWSQHISFKUTTH-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 464.42, ALogP 2.23, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccnc1
InChIKey: ZDDZQOIQZVWQJT-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.45, ALogP 1.91, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: DHNYBJUMWGIDCH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.72, ALogP 4.25, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)sc2n1
InChIKey: TZYOYJRSUOTGLO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.37, ALogP 2.75, HBA 7, HBD 1, PSA 79.6, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCCC1
InChIKey: GXBYHRROYRRNNI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.57, ALogP 3.69, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: UBVWAVKEYZNABO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.42, ALogP 1.84, HBA 5, HBD 1, PSA 92.78, QED 0.88
Compound (SMILES): CN(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIKey: NYRAKNRMGPCMCG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2932 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.48, ALogP 2.04, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1
InChIKey: PTOXTDNQLOCTAW-UKTHLTGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 75.01, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2ccc(O)cc2)cc1C
InChIKey: BGZODRAEVZEVJD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 226.28, ALogP 3.24, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCCOc1ccccc1NC(=O)C=C(C)C
InChIKey: MJWGRHPCAHJZBS-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 247.34, ALogP 3.77, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1OC
InChIKey: SVEZBECVWLMTGK-JLHYYAGUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.32, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: XCDLGGSRMPUCTM-FMIVXFBMSA-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 407.88, ALogP 4.56, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)c(C)c2)n1
InChIKey: PSMIYNHCZUCUOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.42, ALogP 2.88, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): Oc1cc(-c2ccccc2)nc(/C=C/c2ccccc2)n1
InChIKey: HLPZQWLAHWGXIG-VAWYXSNFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 4.02, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): OCC1(CCOc2ccccc2)CCN(CC2=Cc3cc(Cl)ccc3OC2)CC1
InChIKey: VWDKYMHHRGVWMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.95, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): O=C(O)CCCCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ALLDSSCVVDYGHF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.33, ALogP 2.22, HBA 4, HBD 3, PSA 96.89, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c(C)c1
InChIKey: LCMJWXXEEMUGQV-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 426.51, ALogP 3.15, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1
InChIKey: RENTZPQPWMKHOY-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 421.52, ALogP 1.84, HBA 5, HBD 0, PSA 87.23, QED 0.74
Compound (SMILES): CC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: MQHSXBDUDDFZEO-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 248.35, ALogP 1.93, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc[nH]n2)c1C
InChIKey: WAIVUXZSUUXAEM-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 294.38, ALogP 1.84, HBA 6, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChIKey: QZWCWQMGSKTLOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 1.03, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMTDZBSTUUVQJV-CCEZHUSRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 265.36, ALogP 3.45, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: TZYAYGKKNNRCHG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.53, ALogP 1.39, HBA 8, HBD 1, PSA 119.31, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIKey: UDRHFNRSTDRFOP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.46, ALogP 2.37, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)no1
InChIKey: MIECLOQKZKAUPX-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 357.41, ALogP 3, HBA 5, HBD 0, PSA 75.88, QED 0.79
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(C)cc3)ccc21
InChIKey: KLMWVZZMXRKVEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.48, ALogP 3.72, HBA 4, HBD 3, PSA 71.31, QED 0.28
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc2c(c1)ncn2C1CCCCC1
InChIKey: DPKKLXXMJXOPOE-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 368.48, ALogP 3.28, HBA 4, HBD 1, PSA 67.23, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)CNCC1CCCO1.O=C(O)C(=O)O
InChIKey: WGSOHGSYHZTVCW-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 278.35, ALogP 1.08, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: CNXBWQVOWLRYBI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.64, ALogP 4.73, HBA 2, HBD 2, PSA 37.2, QED 0.63
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWNFAONLTNWERT-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 427.57, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1
InChIKey: ZINNRMKUSWYWQW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: DKRHFPJKCKKASY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2
InChIKey: CKGOKJIATFRGOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 3.54, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc(/C=C/c3ccccc3)cc1F)N(Cc1ccccc1)C2=O
InChIKey: ODWPOIWZPBWHQI-URJHXMFISA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 437.56, ALogP 7.05, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21
InChIKey: RZRBQWXPGLWHCN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.3, ALogP 1.85, HBA 5, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): CN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1.O=CO
InChIKey: XVQCROMMZPQUTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.92, ALogP 3.02, HBA 6, HBD 0, PSA 49.55, QED 0.67
Compound (SMILES): O=C(CCSCc1cccc(F)c1)NCc1ccc(F)cc1
InChIKey: NTMHXQKFKPIEBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.39, ALogP 3.9, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COCCCNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: RIERINLQMRNOGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WAGSNGAAVIQZMM-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 514.38, ALogP 4.03, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: CDGMJSSKRJFZOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.94, ALogP 5.05, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1
InChIKey: XXJFRMNDHWGRLM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.43, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCc1cc2c(O)nc(COC)nc2s1
InChIKey: QNNATMHKQPPYLH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.28, ALogP 2.11, HBA 5, HBD 1, PSA 55.24, QED 0.87
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1
InChIKey: GKKUKLUXDXGITG-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 481.6, ALogP 3.58, HBA 8, HBD 0, PSA 73.66, QED 0.39
Compound (SMILES): CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XMFCLLLAVVNUDO-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 487.56, ALogP 3.63, HBA 9, HBD 0, PSA 100.81, QED 0.35
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2cccnc2)c(Cl)c1
InChIKey: LHEHXSBYOLGIHQ-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 347.75, ALogP 3.87, HBA 4, HBD 3, PSA 62.2, QED 0.34
Compound (SMILES): Cc1ccc(P(=Nc2ccccc2)(N2CCOCC2)N2CCOCC2)o1
InChIKey: PVNWKKHHOJYZMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.41, ALogP 3.24, HBA 4, HBD 0, PSA 50.44, QED 0.77
Compound (SMILES): CC1CCCN(CC(O)COc2ccc3c(c2)OCO3)C1.Cl
InChIKey: OPARGEHDZSFVGY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.36, ALogP 1.89, HBA 5, HBD 1, PSA 51.16, QED 0.9
Compound (SMILES): COc1cc(OC)nc(NC(=O)CCl)n1
InChIKey: AGRYLYMACWBTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.64, ALogP 0.67, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COc1ccc(Cc2nnc(S)n2C)cc1Br
InChIKey: JFEBTANALIHFDD-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 314.21, ALogP 2.47, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(O)nc2c1C
InChIKey: HHPMRQAEAYGOQV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.55, ALogP 4.58, HBA 4, HBD 2, PSA 74.69, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1OC
InChIKey: IJMJAXQVPDJOLT-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 434.52, ALogP 2.51, HBA 8, HBD 1, PSA 106.79, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2nncn2NC(=O)c2ccc(Cl)cc2O)n1
InChIKey: NYSJNJJHDCQQON-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 332.75, ALogP 1.82, HBA 7, HBD 2, PSA 97.86, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1
InChIKey: XKUSFNQBUJPHOC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.61, ALogP 3.77, HBA 6, HBD 1, PSA 85.99, QED 0.4
Compound (SMILES): CN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O
InChIKey: UZGRZBNVWDDNAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 2.13, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC
InChIKey: AEZDCXZCJGJRLU-QGOAFFKASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.55, ALogP 4.51, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: DPFFCBXZIGDKNA-SOFGYWHQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.42, ALogP 2.92, HBA 7, HBD 1, PSA 92.32, QED 0.51
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: GBWPGPPJQVRKKY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.47, ALogP 2.97, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: KAAJTFWZWMPDKO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 386.45, ALogP 2.57, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1
InChIKey: GFHWGLZCBJSBAL-QPJJXVBHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 1, PSA 70.78, QED 0.53
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)c(F)c1
InChIKey: JAPQZYMYOKBUDY-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 400.47, ALogP 3.38, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: XVUOUBIWNGBDMX-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 454.58, ALogP 4.81, HBA 5, HBD 2, PSA 87.27, QED 0.32
Compound (SMILES): CCCCCn1c(SCC#N)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIKey: ICLGOKZNSDEUMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.56, ALogP 4.26, HBA 6, HBD 1, PSA 87.78, QED 0.4
Compound (SMILES): CCn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21
InChIKey: NWOVVOLZLQUUQU-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 392.46, ALogP 5.14, HBA 4, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIKey: UTGZTPBWRAICKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 0.92, HBA 6, HBD 1, PSA 97.71, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cl)cc(OC)c1OC
InChIKey: LEKZTEDSBSFENM-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.83, ALogP 3.56, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1
InChIKey: IBDKYVWWYNBUNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 340.45, ALogP 1.72, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC
InChIKey: RVMMYFZKGUUNDJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.48, ALogP 2.83, HBA 6, HBD 2, PSA 106.62, QED 0.57
Compound (SMILES): Cn1cc(CCC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1
InChIKey: UTPGZUSQVQDIOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.47, ALogP 3.63, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1
InChIKey: UZZMMFQJBYXFCJ-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 273.36, ALogP 3.42, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc(F)cc2)C[C@@H](OCCCCO)O1
InChIKey: NJPABYQXFFFBJI-DOMZBBRYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.32, ALogP 2.41, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): COc1cc2nc3c(O)n(CCN(C(C)C)C(C)C)cnc-3c2cc1OC
InChIKey: SBQZGVSDAZAWLT-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 372.47, ALogP 3.38, HBA 7, HBD 1, PSA 72.64, QED 0.69
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)CC1
InChIKey: BKJUHJUIKHJGMX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.92, ALogP 3.14, HBA 5, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(Br)cc3)o2)N1O
InChIKey: SJQDMMADURQZHI-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 385.22, ALogP 4.66, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): Cc1cccc2c(N)c3c(nc12)CCCC3.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: RUCVSNDTIMSOLI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.86
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIKey: OWXOOCFOFGNJHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.35, ALogP 3.46, HBA 4, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIKey: IDEKBJZAIRMLMJ-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 448.51, ALogP 3.71, HBA 7, HBD 4, PSA 139.1, QED 0.33
Compound (SMILES): CCOC(CNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)OCC
InChIKey: LTCSRUVWBFXSBK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 3.37, HBA 6, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1
InChIKey: VHZSGDLOFKFCME-LGTGAQBVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 1.97, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: KEFYYRFUMWGQRI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.51, ALogP 3.13, HBA 8, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): Cc1cccc(Cc2nnc(CCC(=O)NCc3ccncc3C)o2)c1
InChIKey: ICXDGERXHYIBEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 2.92, HBA 5, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: VBNCQXWZJXPJHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CPZMNJOLWOPERO-CMOCDZPBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 782.55, ALogP -1.35, HBA 11, HBD 9, PSA 298.21, QED 0.09
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: BCSGYHXIQQFWLL-JYRVWZFOSA-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 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.76
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1
InChIKey: AYRBRHAXEISWPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.54, ALogP 4.02, HBA 6, HBD 2, PSA 89.55, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)Cc1coc2cc(C)ccc12
InChIKey: LGLSAWWQVQSWCG-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 295.34, ALogP 3.93, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccc(Br)o1)c1ccccc1
InChIKey: VXPVYCFTNWFHGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.22, ALogP 2.53, HBA 4, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccncc1)Nc1ccccc1
InChIKey: VJJCNQVSKKJQLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 1.88, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3
InChIKey: DHQORYLILIEFDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.53, ALogP 4.26, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccn2)CC1
InChIKey: NKFUNJCQTNOUOT-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 406.53, ALogP 2.92, HBA 6, HBD 0, PSA 56.98, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)nc1C
InChIKey: LARWMAJWJVLZQJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.46, ALogP 2.93, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): COc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)c(OC)c1OC
InChIKey: LCPRBMFHZAGOIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.41, ALogP 3.8, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCC4(CCCCC4)C3)c(O)nc12
InChIKey: FLHFYKNRDBZYFD-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.63, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.58