lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1
InChIKey: UTIFEQYFNADXML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 3.99, HBA 8, HBD 3, PSA 89.03, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)nc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SYFRVJLBPHIPGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.88, ALogP 4.13, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): Nc1n[nH]c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n1
InChIKey: HBMANXSGHREXOR-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 367.48, ALogP 2.82, HBA 5, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2CC2CCCO2)c(C)c1
InChIKey: LNCASAMRJCYJSZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.58, ALogP 3.69, HBA 8, HBD 2, PSA 94.21, QED 0.45
Compound (SMILES): COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc(O)c3ccccc3n2)c1
InChIKey: PRJJGFWUIYMQOA-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 443.46, ALogP 3.92, HBA 7, HBD 1, PSA 94.01, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(Nc3nc4ccccc4o3)nc2C)cc1
InChIKey: PMGYPXUXTYCCRU-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 373.42, ALogP 4.54, HBA 6, HBD 2, PSA 92.94, QED 0.55
Compound (SMILES): COc1cc(NC(=O)C2CC(c3ccccc3O)=NO2)c(OC)cc1Cl
InChIKey: WOBRWIWMOYAOAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.8, ALogP 3.19, HBA 6, HBD 2, PSA 89.38, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: IBETVUSEERHNHP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.76, ALogP 4.62, HBA 5, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1
InChIKey: PFZVAZXVMJMVHR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 3.31, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCCCNC(=O)C1(NC(=O)Nc2ccc(C)cc2)CCCCC1
InChIKey: XWZFNFOTBOIQFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.46, ALogP 3.74, HBA 2, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: FGOVFPUWWUGYNT-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 465.34, ALogP 4.06, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIKey: OEKCNFYMFVMSMB-KRWDZBQOSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.58, ALogP 2.02, HBA 7, HBD 1, PSA 105.25, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: AZCPEYAPURBYBD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.59, ALogP 2.95, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1c1cccnc1
InChIKey: LHEOSHHKCZRSST-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.26, ALogP 3.91, HBA 3, HBD 0, PSA 50.27, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl
InChIKey: PCAOWBOWUAPSDY-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 374.85, ALogP 3.66, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1
InChIKey: ZMZZAQWHHFSQPH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.35, ALogP 4.07, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
InChIKey: KIZUKEYAUKXKNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.59, ALogP 3.73, HBA 10, HBD 1, PSA 111.89, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)no1
InChIKey: IQDOUAFHFOJYTO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.5, ALogP 3.32, HBA 8, HBD 2, PSA 123.15, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1
InChIKey: PIVPXJFOCFNQDJ-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 386.43, ALogP 2.32, HBA 8, HBD 1, PSA 99.25, QED 0.47
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: OIBZDTLMOCQKQH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 2.55, HBA 5, HBD 1, PSA 60.03, QED 0.87
Compound (SMILES): CCCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: DKOWSOMMUFZILP-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 316.41, ALogP 4.84, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: AAYBGVSEAPIDAV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.59, ALogP 2.55, HBA 5, HBD 1, PSA 96.44, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QKFDASACICBUTH-SOFGYWHQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.39, ALogP 1.97, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): O=C(O)c1ccc(-n2nncc2-c2ccccc2)cc1
InChIKey: IRPPVPLKGSBRRT-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 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC
InChIKey: UJEUFJHJJLPGJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.92, ALogP 4.15, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CC(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: BSNHWIKRKKJFPZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.23, ALogP 0.87, HBA 3, HBD 1, PSA 61.77, QED 0.76
Compound (SMILES): O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(F)cc1
InChIKey: WZNMSTCNLTZPAC-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 413.47, ALogP 4.4, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: JMOSWCSUAXXELA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.48, ALogP 1.91, HBA 4, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2o1
InChIKey: XGHIAGQGHAGULM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.32, ALogP 0.81, HBA 5, HBD 0, PSA 76.82, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1C
InChIKey: MKATXAVWSNVQPY-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 307.35, ALogP 3.65, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1
InChIKey: QKSASHYEMNZVFR-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 465.41, ALogP 3.66, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: HRGLQYORPFYUKK-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 400.46, ALogP 1.04, HBA 6, HBD 2, PSA 124.15, QED 0.64
Compound (SMILES): CCCOc1ccc(C2=CSC3=NCCN23)cc1Cl
InChIKey: VWJJDNBPVIMITE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.81, ALogP 3.85, HBA 4, HBD 0, PSA 24.83, QED 0.84
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCN3CCCCC3C)cc12
InChIKey: UTJCXGBYVFOGTA-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 351.45, ALogP 3.89, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: AOKZUPCVINZKAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.67, ALogP 4.51, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Cc1nc2ccccc2c2nc(NC(=O)C(F)(F)F)nn12
InChIKey: VOCPTPDKMCHFFR-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 295.22, ALogP 2.09, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)c1
InChIKey: CMNKQEALFWYTSZ-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 549.22, ALogP 4.2, HBA 5, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC
InChIKey: KPSXETNKGSPAFT-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 383.4, ALogP 2.14, HBA 7, HBD 1, PSA 91.68, QED 0.7
Compound (SMILES): Cc1sc2nc(-c3ccccc3)nc(O)c2c1-c1ccccc1
InChIKey: WRQGXUHVNOAJCE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.4, ALogP 5.04, HBA 4, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1
InChIKey: KSUSJKBOMCJPCS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.31, ALogP 2.53, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): Nc1nonc1-c1noc(-c2ccccc2)n1
InChIKey: FJKGAKDQFAZRLV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 229.2, ALogP 1.37, HBA 7, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1
InChIKey: QWQDEYBWNWMGLA-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 401.49, ALogP 2.67, HBA 8, HBD 1, PSA 83.2, QED 0.72
Compound (SMILES): O=C(CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: IHBOEWKYUWAZCC-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 505.6, ALogP 2.77, HBA 9, HBD 1, PSA 107.59, QED 0.28
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: MTYWHDAXTUNFGG-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 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 109.41, QED 0.78
Compound (SMILES): CCc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2s1
InChIKey: UOAYHSHJJFSNHM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.54, ALogP 4.48, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c(=O)n(-c2ccccc2)n1C
InChIKey: CAUSQKMXMCXNEN-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 489.54, ALogP 4.21, HBA 8, HBD 2, PSA 112.76, QED 0.39
Compound (SMILES): O=C(c1nc2ccccn2c1CNCCCn1nnc2ccccc21)N1CCOCC1
InChIKey: SMGRMUXDBDXERJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.49, ALogP 1.73, HBA 8, HBD 1, PSA 89.58, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCCC1
InChIKey: MQMGRHULJJQDGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.48, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIKey: UKYLHSHAERUDPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.48, ALogP 2.53, HBA 7, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)CC1
InChIKey: WDTHCKRRPOBFCW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 522.56, ALogP 1.93, HBA 9, HBD 1, PSA 129.06, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCC1
InChIKey: NUJJHPHCCIDJIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.47, ALogP 2.69, HBA 5, HBD 0, PSA 72.27, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(N)=O)cc12
InChIKey: PBAAFVQBRSHHSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 339.35, ALogP 3.14, HBA 5, HBD 1, PSA 91.76, QED 0.7
Compound (SMILES): c1ccc(CNc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1
InChIKey: YLWCAHQTBFMUNY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.43, ALogP 2.53, HBA 8, HBD 2, PSA 88.34, QED 0.66
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1
InChIKey: MDUIXFYYKZGNEG-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 360.44, ALogP 4.09, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): CCC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1
InChIKey: GGTVZZHSMUZWQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.43, ALogP 2.05, HBA 5, HBD 5, PSA 102.49, QED 0.35
Compound (SMILES): Cc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: BFIQXMBAAGPFCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.36, ALogP 3.25, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.O=S(=O)(O)O
InChIKey: MYKAQRVZYVTPAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.41, ALogP 4.88, HBA 5, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)no1
InChIKey: CYYHRHDARFOGII-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.57, ALogP 4.09, HBA 6, HBD 2, PSA 117.68, QED 0.57
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)C1
InChIKey: VBZOXRREJFYUDY-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 432.52, ALogP 4.72, HBA 5, HBD 0, PSA 68.73, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYTYCWMOOHDWHG-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 433.84, ALogP 1.78, HBA 9, HBD 2, PSA 144.94, QED 0.34
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: IJDUUULVTIQJGG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: FEARKJXFXOBPLB-BZSNNMDCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP -0.61, HBA 6, HBD 5, PSA 167.85, QED 0.32
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: GEFJJKKRKMXEEL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.38, ALogP 0.66, HBA 9, HBD 2, PSA 146.5, QED 0.49
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccccc1OC
InChIKey: ILHZJDDJXVLGTK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.5, ALogP 2.4, HBA 8, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Sc1ccc(C)cc1
InChIKey: XDUUEUNRCOSDAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 502.68, ALogP 4.65, HBA 5, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)S(=O)(=O)N2C
InChIKey: LYHDDQSUMYQBNO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.28, ALogP -1.24, HBA 3, HBD 0, PSA 64.17, QED 0.53
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12
InChIKey: YXQXAWJQVNVWHG-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 311.35, ALogP 1.6, HBA 7, HBD 1, PSA 95.4, QED 0.72
Compound (SMILES): CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1
InChIKey: HMDIJVAOPRALJU-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 322.44, ALogP 4.17, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1
InChIKey: PUPNXZWXGVJILF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.3, ALogP 3.52, HBA 3, HBD 0, PSA 52.51, QED 0.76
Compound (SMILES): COC(=O)CC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UWYZPUFRMOFWPY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.27, ALogP 0.14, HBA 5, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): S=c1nc(-c2ccccc2Cl)n(Cc2cccnc2)c2c1CCCC2
InChIKey: PYFKLCDCRDSYKO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.91, ALogP 5.26, HBA 4, HBD 0, PSA 30.71, QED 0.59
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QRWRLHOAMQPYCF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-MOSHPQCFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C
InChIKey: FKSQGZOLFRQKRB-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 323.35, ALogP 2.52, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1cc2nc(C(C)(C)C)cc(N)n2n1
InChIKey: IJENBJXOQZDGFF-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 204.28, ALogP 1.92, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2cc1C
InChIKey: GAAMQQPGKNFQEU-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 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CN(Cc1cccc(Cl)c1Cl)CC(O)COc1ccccc1.O=C(O)C(=O)O
InChIKey: XQFNOSLQRXNISO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.25, ALogP 3.87, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: WKJTXGXUOOFCRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.43, ALogP 4.04, HBA 5, HBD 1, PSA 96.69, QED 0.46
Compound (SMILES): CCOC(=O)C(Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1
InChIKey: XAYKYLGPHGMGIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 520.68, ALogP 5.35, HBA 9, HBD 0, PSA 77.44, QED 0.19
Compound (SMILES): CCCCCCCc1nc2c(=O)n(C)c3ccccc3c2o1
InChIKey: ZOFAHVCXOGYZNT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 4.19, HBA 4, HBD 0, PSA 48.03, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIKey: CNXPXYYJQNDCLC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 770.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.36, ALogP 3.92, HBA 6, HBD 1, PSA 105.96, QED 0.52
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: UQYWPTBQKXBDCC-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 409.56, ALogP 3.62, HBA 6, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: TWGDDMLBHYFLLJ-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 457.53, ALogP 4.33, HBA 4, HBD 3, PSA 92.45, QED 0.35
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: HZWMKZFJWGKOJI-OTTABGKNSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 659.79, ALogP -1.05, HBA 16, HBD 3, PSA 191.37, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(CC)c2cccc(C)c2)C1
InChIKey: DGWNGMNNSCTLCW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.6, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: FGERLOYWIAWTMD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.39, ALogP 2.14, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)c1cc[n+]([O-])cc1
InChIKey: IBNHZCMPMJDDIY-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 244.25, ALogP 1.58, HBA 3, HBD 1, PSA 65.27, QED 0.66
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCc1ccccc1
InChIKey: AOHGIEMTQYNCBP-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 259.3, ALogP 1.97, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C(c1ccco1)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: NUOBHMAMBBCFRC-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 350.42, ALogP 4.51, HBA 4, HBD 1, PSA 66.57, QED 0.75