lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: UOMZPKYMWVUMCH-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.84, ALogP 4.69, HBA 7, HBD 2, PSA 106.07, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
InChIKey: HFELIFKFIXKQST-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 449.56, ALogP 4.68, HBA 6, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1
InChIKey: AAROASKGPHUWKQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 3.03, HBA 6, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12
InChIKey: NYDQXVJTUCEHOW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.52, ALogP 2.18, HBA 7, HBD 2, PSA 118.06, QED 0.53
Compound (SMILES): CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC.Cl
InChIKey: AXRXXMALSKFYMU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 539.72, ALogP 4.2, HBA 7, HBD 0, PSA 63.71, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N1CCCC1
InChIKey: DPOARQRNHJTCHV-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 348.83, ALogP 3.51, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)o1
InChIKey: IUECBZZQBDMXOS-VOTSOKGWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 2.2, HBA 5, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IZXQHLSQCLBTDK-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 327.43, ALogP 1.68, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC.Cl
InChIKey: AWSVBFKZFGECGU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.49, ALogP 3.74, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COCCCn1cnnc1S
InChIKey: ZVMQINHTYQKDLV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 173.24, ALogP 0.6, HBA 5, HBD 1, PSA 39.94, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1
InChIKey: JDBIFIJDQAXIKP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.41, ALogP 4.47, HBA 3, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1
InChIKey: GAYNRIHCCFXASI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 4.68, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(F)c1
InChIKey: SSFQMWIHCKSZIN-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 288.28, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: SGEUUHBMZZULEH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.22, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccccc1)C2=O)N1CCCCC1
InChIKey: YXJWVYTWZVVDFI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.47, ALogP 3.28, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1
InChIKey: OKWVXVZNZAVFBE-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 301.28, ALogP 2.88, HBA 5, HBD 2, PSA 87.76, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)Nc2nc(C)c3ccc(C)cc3n2)cc1
InChIKey: BCBQRFDCQHZZEJ-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 369.45, ALogP 2.67, HBA 4, HBD 2, PSA 110.33, QED 0.54
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IEBVBDQMMMEOFJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.55, ALogP 1.42, HBA 10, HBD 2, PSA 149.56, QED 0.28
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: DKDPSSSGXHEHAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: QXNIIQJGNNXIHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.5, ALogP 2.82, HBA 6, HBD 1, PSA 87.91, QED 0.59
Compound (SMILES): Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2
InChIKey: VLYQSNJHXONXBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.5, ALogP 3.27, HBA 6, HBD 1, PSA 73.36, QED 0.88
Compound (SMILES): C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(O)n1
InChIKey: MWPBAVZRZBVJHV-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 306.37, ALogP 1.74, HBA 6, HBD 1, PSA 80.15, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCO3)ccc2N2CCCCC2)cc1
InChIKey: MFPQUENWQGGQEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.57, ALogP 3.6, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): C=CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: IIBBXEMAAMLAPK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.46, ALogP 2.04, HBA 4, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIKey: XKWUXJUEOYZLKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): CCC(C)NC(=O)CCCc1ccccc1
InChIKey: BUQASXUPXAUPAL-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 219.33, ALogP 2.92, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C
InChIKey: YIYGLQRRSNSQOO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.47, ALogP 3.58, HBA 6, HBD 1, PSA 83.22, QED 0.59
Compound (SMILES): CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C
InChIKey: GHCXQGKFMSVFJE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.46, ALogP 1.85, HBA 8, HBD 1, PSA 83.08, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccc(Cl)c1
InChIKey: ZIADASSVEQFTPJ-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 366.89, ALogP 3.63, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1
InChIKey: SDHGBSYDYXYUND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.43, ALogP 2.97, HBA 8, HBD 2, PSA 111.25, QED 0.48
Compound (SMILES): NC(=O)OCCSc1nnc(-c2cccc(C(N)=S)c2)o1
InChIKey: WEZMGBHYWLJVCJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.39, ALogP 1.56, HBA 7, HBD 2, PSA 117.26, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1
InChIKey: KZFKUAVFAZEFGF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.52, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cnn3c2C)c1
InChIKey: NZYJSZFRLWGWDG-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 497.6, ALogP 3.93, HBA 7, HBD 0, PSA 72.2, QED 0.42
Compound (SMILES): O=C(c1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: NPLYGIRPYYNAQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.25, ALogP 2.36, HBA 5, HBD 0, PSA 68.88, QED 0.67
Compound (SMILES): CCN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21
InChIKey: KFGBUBWZEZNQET-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.45, ALogP 4.21, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1
InChIKey: FWGQFLOXKPFMKA-FMIVXFBMSA-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 313.74, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2c2cc(Cl)cc(Cl)c2)n1
InChIKey: UGJSQTWEEILOEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.21, ALogP 3.21, HBA 5, HBD 1, PSA 70.48, QED 0.9
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCC(OC)CC3)no2)c2ccccc12
InChIKey: PDPJEZFKQLNMMN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.44, ALogP 3.67, HBA 6, HBD 0, PSA 74.03, QED 0.63
Compound (SMILES): C=COc1ccc(N2C(=O)c3ccccc3OC2C)cc1
InChIKey: BZUYPJOBFYMJER-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71443 nM (pChEMBL 4.145999908447266)
Descriptors: MW 281.31, ALogP 3.59, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1c(C(=O)O)sc(=S)n1CCOc1ccccc1
InChIKey: FRMLIWRSARKPMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.38, ALogP 3.36, HBA 5, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): COC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIKey: XYAQYZYPOUGAOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.25, ALogP 2.52, HBA 6, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: RYDDTVTUABMJHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.4, ALogP -0.31, HBA 8, HBD 1, PSA 99.56, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)cc1
InChIKey: XVWDYCAHQUAJMI-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 508.01, ALogP 5.19, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1
InChIKey: VDSIEVGSPGDSNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.84, ALogP 3.71, HBA 5, HBD 0, PSA 45.4, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)CC2)cc1
InChIKey: ISICJZJHKFVIDX-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 423.47, ALogP 1.92, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): CCn1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cn1
InChIKey: HFTQOTURFJHBEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.37, ALogP 1.8, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2ccc(Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: BZHCJWCXIVTOPX-UHFFFAOYSA-M
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 305.36, ALogP 3.52, HBA 2, HBD 0, PSA 47.02, QED 0.41
Compound (SMILES): O=C(O)CCCNC(=O)c1cncc(O)c1
InChIKey: SLNRADBTOAQAHM-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 224.22, ALogP 0.38, HBA 4, HBD 3, PSA 99.52, QED 0.63
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MSTKJFAKNBMMHW-MNNSJKJDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.62, ALogP 3.37, HBA 9, HBD 1, PSA 110.91, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC
InChIKey: KWZCQZIEEUHHSC-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 361.45, ALogP 3.46, HBA 7, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nn2cnnc2)cc1
InChIKey: RPMGWKPGASTCEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 218.22, ALogP 0.67, HBA 5, HBD 1, PSA 69.04, QED 0.82
Compound (SMILES): CN(CCC#N)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SWUCYXHWVXHDMP-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 396.49, ALogP 0.57, HBA 6, HBD 1, PSA 102.74, QED 0.73
Compound (SMILES): Clc1ccc(Cn2cccn2)cn1
InChIKey: ZUVLFPKGXLUIKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.64, ALogP 1.98, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HYVAQNITSMNNLK-QPJJXVBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.4, ALogP 3.83, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1
InChIKey: QNIIHIRGXOEHSK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: BNUDXLUEDAKRBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.87, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCc4c[nH]c5ccccc45)ccc1c23
InChIKey: KCNJIHRCDSPARK-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 419.51, ALogP 3.82, HBA 3, HBD 2, PSA 82.27, QED 0.5
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: FIIZROIASXUOFQ-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 231.23, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(=O)O[C@@H]1[C@@]2(C)O[C@H]2CC[C@]23O[C@H]2[C@H](OC3=O)C2=C(C)C(=O)O[C@@]21O
InChIKey: SIFYXRSJHLDEIA-SIWZETMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.32, ALogP -0.51, HBA 9, HBD 1, PSA 124.19, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1cccs1)cn2C
InChIKey: WQCNDKSQERBOAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.56, ALogP 2.56, HBA 6, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1
InChIKey: XVJKSUNNGMRUDD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.14, ALogP 3.04, HBA 4, HBD 0, PSA 52.08, QED 0.81
Compound (SMILES): COC(=O)C1CCN(c2cnccn2)CC1
InChIKey: JMTNLJDMDJPLER-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 221.26, ALogP 0.87, HBA 5, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): O=C(CSc1nc[nH]n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: UEUIUJADGMSKLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.46, ALogP 0.43, HBA 6, HBD 1, PSA 99.26, QED 0.77
Compound (SMILES): OCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIKey: FEZXFBBKVKXGCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 2.37, HBA 4, HBD 1, PSA 39.6, QED 0.94
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)OCC1CCCN2CCCCC12
InChIKey: IBWWGQVWQIRSLK-HRNDJLQDSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.37, ALogP 3.1, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: XKAGNABWBRPPCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 0.87, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1=O
InChIKey: IBQJZXHDBRTMIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.56, ALogP 3.68, HBA 9, HBD 2, PSA 120.78, QED 0.37
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: GOYRIMSLTRVNGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.92, ALogP 3.99, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): OCC(Cl)CCl
InChIKey: ZXCYIJGIGSDJQQ-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 128.99, ALogP 0.82, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Cl)nc2)n1
InChIKey: BOFMSSVMYZHIJJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
InChIKey: NFKOENQZYCIUKO-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 400.89, ALogP 4.7, HBA 6, HBD 0, PSA 62.51, QED 0.47
Compound (SMILES): O=C(NCCNC(=O)C1CC2CCC1C2)C1CC2CCC1C2
InChIKey: QQLOJIMQTXJLTF-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 304.43, ALogP 2.09, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1cc(C)cc(N/C([S-])=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccccc2)c1
InChIKey: MSGMVBJBWYEAQT-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 429.37, ALogP 5.57, HBA 3, HBD 1, PSA 32.98, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: GKOAGKTWKHYODT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.38, ALogP 1.24, HBA 7, HBD 2, PSA 145.77, QED 0.48
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(F)cc1
InChIKey: FRKWHJNOUBRZFC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 334.15, ALogP 5.19, HBA 3, HBD 2, PSA 60.74, QED 0.62
Compound (SMILES): CN(C)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)NC1CCCCC1
InChIKey: UYTVGPHFLHDQLH-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 442.56, ALogP 3.51, HBA 6, HBD 2, PSA 87.16, QED 0.68
Compound (SMILES): O=C(CSS(=O)(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1.[Na+]
InChIKey: HJVJDGURZZLQCP-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 0.1, HBA 6, HBD 1, PSA 108.13, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2nc1O
InChIKey: IMDBUTWSFLBRIY-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 440.59, ALogP 3.96, HBA 8, HBD 2, PSA 100.19, QED 0.49
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIKey: ZAFPGABBIPVMEW-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 407.47, ALogP 2.77, HBA 6, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): CCCCn1c(SCC(N)=O)nnc1-c1ccco1
InChIKey: XBPHRRBEKUARRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 1.92, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OCc3ccccc3)sc2n1
InChIKey: WLDYKPLGGWVYEY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 5.45, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCCCCCCCN=C(S)NCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: FUFNTTHJOUVEAJ-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 299.53, ALogP 3.71, HBA 2, HBD 2, PSA 27.63, QED 0.28
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIKey: VKXWNYSSXXSXTL-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 263.35, ALogP 0.12, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIKey: TXTNIFWEXPBIGK-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 325.8, ALogP 2.94, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): O=C(Nc1cccn2ncnc12)C(F)(F)F
InChIKey: RYOVHXKLDDCCHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 230.15, ALogP 1.23, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)N4CCc5ccccc54)nn23)cc1
InChIKey: NMKQBHQKOKWOLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.5, ALogP 3.78, HBA 6, HBD 0, PSA 63.39, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)cc(=O)c3c2O)cc1
InChIKey: SGSQDLPVEBYNRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.84, ALogP 5.08, HBA 5, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ZUEXWWDGLNLRIM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.86, ALogP 3.34, HBA 5, HBD 0, PSA 76.04, QED 0.59
Compound (SMILES): Oc1cc(CSc2nnc(COc3ccccc3)o2)c2ccccc2n1
InChIKey: IUWNOAZQWDZMSG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.41, ALogP 4.19, HBA 7, HBD 1, PSA 81.27, QED 0.51
Compound (SMILES): Cc1cc(Cl)cc(Br)c1OCCCNCC(C)O
InChIKey: SDUQVCKXWVACFN-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 336.66, ALogP 3.15, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1
InChIKey: AKZKUWWTDMBAQT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 3.62, HBA 2, HBD 1, PSA 34.03, QED 0.77