lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OOFARBRHWMUVAB-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 354.45, ALogP 2.29, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: VMFBHJUXUPQBBM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 1.01, HBA 6, HBD 1, PSA 62.51, QED 0.73
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)no1
InChIKey: VRXSBYWPLMFHDA-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 417.47, ALogP 2.31, HBA 7, HBD 3, PSA 126.22, QED 0.54
Compound (SMILES): O=C1CCCCN1CCc1c[nH]c2ccccc12
InChIKey: MHDIVKHYLSDJNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.32, ALogP 2.72, HBA 1, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RQPGDGVREDWZAM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 2.94, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): CC(C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: JRNTXVKXZGIRPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.53, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCN(C(=O)c1cc2ccccc2oc1=O)c1cccc(C)c1
InChIKey: NCHXCTDLFRGQTA-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 307.35, ALogP 3.77, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccco1
InChIKey: OZZFNYNSTKJOIL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.32, ALogP 2.83, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIKey: SLHLOLWJUOMYCD-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 514.48, ALogP 3.67, HBA 9, HBD 1, PSA 133.51, QED 0.42
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1C
InChIKey: YJDBZLADACHBMZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.27, ALogP 1.56, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccnc3)CC2)cc1
InChIKey: GNWISSSDOMMNEC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.38, ALogP 2.34, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): Cc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c(-c3cccs3)csc2n1
InChIKey: GAJZCNXDMUSUMU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.61, ALogP 4.69, HBA 7, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1
InChIKey: DZTMWPYHXDUZOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 3.58, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1
InChIKey: KJVCBZOAOWMSJT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.29, ALogP 5.15, HBA 3, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1
InChIKey: STTKOPYKBQNBNY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.1, ALogP 4.07, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(F)cc1
InChIKey: KZZSQGRCKCLCRL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.33, ALogP 4.35, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCc1ccc(F)cc1
InChIKey: FHPFVHDAYAJAMW-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 391.4, ALogP 3.53, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): CCc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1
InChIKey: VACNOUUFWSKLCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.52, ALogP 2.15, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: RPBVHEVTQXVWDL-ZHACJKMWSA-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 330.34, ALogP 4.38, HBA 4, HBD 1, PSA 68.26, QED 0.56
Compound (SMILES): CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccc(O)c1
InChIKey: YAAWAGIQADZHCJ-ATVHPVEESA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 27778 nM (pChEMBL 4.559999942779541)
Descriptors: MW 357.37, ALogP 1.44, HBA 8, HBD 2, PSA 106.05, QED 0.79
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: CZXHJFADSTUKKP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 371.39, ALogP 3.98, HBA 5, HBD 2, PSA 110.57, QED 0.54
Compound (SMILES): COc1cc(-c2nc(CN3CCN(c4ncccn4)CC3)c(C)o2)ccc1F
InChIKey: MAVKOZOTNACGJU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.43, ALogP 2.91, HBA 7, HBD 0, PSA 67.52, QED 0.67
Compound (SMILES): COCc1cc(O)n2nc(-c3cccs3)cc2n1
InChIKey: NPQDGZIAFNUKLK-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 261.31, ALogP 2.31, HBA 6, HBD 1, PSA 59.65, QED 0.79
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(C)o2)s1
InChIKey: WMKDNWFQNJJXBR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.35, ALogP 2.8, HBA 6, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1
InChIKey: KSSPXBMJXWGABJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.51, ALogP 5.86, HBA 6, HBD 0, PSA 78.63, QED 0.29
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1
InChIKey: LKDOQVROAKLQNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.62, HBA 6, HBD 0, PSA 71.58, QED 0.64
Compound (SMILES): CCOc1c(C(N)=O)c(-c2ccccc2)c2c(O)nc3ccccc3n12
InChIKey: PWAHGAGWJHFZTE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.37, ALogP 3.36, HBA 5, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): COc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1
InChIKey: MCANDKQIEDNXFO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.51, ALogP 3.76, HBA 10, HBD 0, PSA 94.3, QED 0.44
Compound (SMILES): Oc1ccccc1C1=NN(c2ccccc2)C(c2ccccc2)C1
InChIKey: SGFFIDOKYSINHW-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4302 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.39, ALogP 4.75, HBA 3, HBD 1, PSA 35.83, QED 0.76
Compound (SMILES): CN(C)CC(c1ccccc1)c1ccccc1.Cl
InChIKey: JJPWYLDSVSRHBJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.34, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=c1c2ccccc2oc2nc(-c3ccco3)n(CCc3ccccc3)c(=O)c12
InChIKey: MAYNHXOAHZTAAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.39, ALogP 4.01, HBA 6, HBD 0, PSA 78.24, QED 0.44
Compound (SMILES): O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIKey: HWYGQIJCKVFIJU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.27, ALogP 3.65, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CCN(CC)CC(=O)Nc1c2c(nc3ccccc13)N(C)CC2.O=C(O)C(=O)O
InChIKey: VWKQHWSLJXAQJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.42, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)nc1O
InChIKey: PLNVQKADEZXCCZ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.33, ALogP 1.35, HBA 8, HBD 2, PSA 106.46, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc(F)c(Cl)c2)c1O
InChIKey: KGFABZAWGFHXBN-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 281.71, ALogP 3.81, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): COCCCN=C(S)Nc1ccc(CC(=O)O)cc1
InChIKey: JPOMICMSLZQIMQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.37, ALogP 2.05, HBA 3, HBD 3, PSA 70.92, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: CWDWDSWVGSZNNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.53, ALogP 2.6, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1c(F)cccc1Cl
InChIKey: SWJAEULHWMONGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.92, ALogP 3.86, HBA 6, HBD 1, PSA 88.33, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2)cc1Cl
InChIKey: MIKWSOUOBKKUJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.74, ALogP 3.87, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOc1cnc(-c2ccc(OC)cc2)o1
InChIKey: AFQUGOKSOKISQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.24, ALogP 2.75, HBA 4, HBD 0, PSA 44.49, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: XGVPIIOCASNUSJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.43, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C)on2)c1C#N
InChIKey: JVBIQNDIMFHRHK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.33, ALogP 3.04, HBA 5, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): CC1(C)C2CC=C(CN3CCOCC3)C1C2
InChIKey: PXWCYHMXKVZYPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.34, ALogP 2.31, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccccc1Br
InChIKey: NYSOIOJEFQBFTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.25, ALogP 2.23, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCCC(C(=O)NC1=NCCS1)c1ccccc1
InChIKey: LYOJZTBFUOPKBA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.38, ALogP 2.79, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): Cc1cccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2ccco2)c1
InChIKey: NXFMIJNPKAJXCO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.42, ALogP 5, HBA 4, HBD 1, PSA 66.57, QED 0.55
Compound (SMILES): Oc1ccc(Br)cc1CNc1cccc2cccnc12
InChIKey: HRODNMNKFBNWQE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.2, ALogP 4.32, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: FYJLFBIYOSWGCS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.75, ALogP 2.26, HBA 6, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): COc1ccc(CNC2=NN=C(c3cccc(OC)c3)CS2)cc1
InChIKey: QKUFGGMOCZJFCL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.44, ALogP 3.3, HBA 6, HBD 1, PSA 55.21, QED 0.91
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCN(C4CCCC4)CC3)no2)cc1C
InChIKey: YPBXQITZVOQWHP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.49, ALogP 3.57, HBA 5, HBD 0, PSA 58.81, QED 0.79
Compound (SMILES): CCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N
InChIKey: DLUBOLRSIWNLGV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.49, ALogP 5.85, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: JYXGODPWBVGZPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.85, ALogP 2.37, HBA 4, HBD 1, PSA 33.73, QED 0.56
Compound (SMILES): O=C(CCCSc1nc2ccccc2s1)NC1=NCCS1
InChIKey: CLZCKGRRIBQAFV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.5, ALogP 3.39, HBA 6, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O
InChIKey: JYGMCKBQDCPYJH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 343.43, ALogP 2.47, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): c1ccc(-c2nc(C3CCCCC3)c3sccc3n2)cc1
InChIKey: KCVWDDMXXRBPRL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3313 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.42, ALogP 5.41, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: UNXPAEPVFQNYGF-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 359.77, ALogP 3.37, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(=S)[nH]c2c1
InChIKey: GTXYCDPYTYLMCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 1.18, HBA 7, HBD 1, PSA 76.56, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIKey: QLMULAKCGDECQS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 405.48, ALogP 2.25, HBA 6, HBD 1, PSA 103.99, QED 0.53
Compound (SMILES): COc1ccc2c(C)cc(N3CCCCCC3)nc2c1.O=C(O)C(=O)O
InChIKey: NFMBYVOHIDTLFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.93, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1ccsc1
InChIKey: ISQJAKKXMSYAOB-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 321.4, ALogP 2.67, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc(Br)o1
InChIKey: MTTQOYXAPJQUDN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.12, ALogP 2.71, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCC(Oc1ccccc1)C(=O)ONC(=N)c1ccc(OC)c(OC)c1
InChIKey: AIYZEGQKZALNEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 2.93, HBA 6, HBD 2, PSA 89.87, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccn1
InChIKey: WWUYWTAPPDQRGR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.35, ALogP 2.77, HBA 8, HBD 1, PSA 124.05, QED 0.41
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIKey: BIJNKGRATXBXPH-DHZHZOJOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.93, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC
InChIKey: UIFGBABCVMYFFP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.49, ALogP 1.8, HBA 8, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)NCc1ccc(F)cc1
InChIKey: BPBSRHFPEBDZLJ-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 387.43, ALogP 2.48, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1
InChIKey: DVZAXOPJQHOGRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.72, ALogP 2.41, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: FVPDYNTXRSMMOC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.39, ALogP 1.29, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): Cc1cccc2c1cnn2C(=O)Nc1ccccc1Br
InChIKey: JWZLZMYILQLFET-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.19, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CCCC1
InChIKey: BYJRXALHLIXPDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 2.69, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)c1ccncc1
InChIKey: YIFMJHZIASZRQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): O=C1CCC(C(=O)N2CCCCO2)CN1Cc1ccc(Cl)cc1
InChIKey: MFGDWGYHJQOQPA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.82, ALogP 2.63, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(Cl)cc1
InChIKey: BLANWAWSYYDLRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.98, ALogP 5.4, HBA 9, HBD 0, PSA 104.04, QED 0.23
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PBTDTOQAYVTHLL-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 451.5, ALogP 2.46, HBA 5, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: VMXLFQBJJMJNJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.46, ALogP 4.66, HBA 5, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1=NCCS1
InChIKey: XZCJRKVVZOMJDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.74, ALogP 2.18, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCC1
InChIKey: ZMNXMOKINXYKQK-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 500.78, ALogP 3.07, HBA 5, HBD 2, PSA 58.23, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1
InChIKey: YDNIIMASHHEFAE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.27, ALogP 1.7, HBA 5, HBD 1, PSA 91.42, QED 0.86
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5F)CC4)ccc3n2)CC1
InChIKey: FULWIWRWOXIENS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.67, ALogP 4.34, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): COC(OC)C(C)NC(=O)NC(=O)c1ccccc1Cl
InChIKey: QUWUEEZXYWPDDS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.74, ALogP 1.79, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)ccnc1N1CCOCC1
InChIKey: URCJHNZCDQIUGK-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 299.76, ALogP 3.11, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccccc2)cc1
InChIKey: LKRWJNHMBTZMMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 5.16, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1ccc(OS(=O)Nc2cccc3nccnc23)cc1
InChIKey: AAYGWEIDFUXEOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2ccccc2c1
InChIKey: JZUPXTAIWWJMKP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: FEMYEHRTPZWLCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.98, ALogP 5.1, HBA 4, HBD 0, PSA 49.58, QED 0.56
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIKey: ZSLRPROQILTXPL-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 307.81, ALogP 3.62, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIKey: KRVAZGCTEQEFAJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 2.13, HBA 7, HBD 0, PSA 92.95, QED 0.63
Compound (SMILES): COc1ccc(Cc2nc(-c3cccs3)no2)cc1
InChIKey: DOZFAIZVCTXPOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.4, HBA 5, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1C
InChIKey: LLLMEOKZBBYXLI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.45, ALogP 3.87, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC
InChIKey: YYRLFMGELKJMAT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.21, ALogP 3.4, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: IWNUQKTYIYGTEN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.81, ALogP 4.19, HBA 5, HBD 1, PSA 58.9, QED 0.73