lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(C(=O)Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C1
InChIKey: AVHBLRIXAMGOGR-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 380.92, ALogP 5.14, HBA 2, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): COC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: HCXWKPVIBIDMTB-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 333.35, ALogP 2, HBA 8, HBD 0, PSA 82.79, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIKey: WUZHCGIPWVRUHO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.51, ALogP 5.63, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1
InChIKey: DOYRFUVDLDGMGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 2.7, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1
InChIKey: MKRPRSBTVOLIPX-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 397.46, ALogP 2.31, HBA 6, HBD 1, PSA 90.29, QED 0.73
Compound (SMILES): COc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC
InChIKey: ZTBRBKQPRFUXRC-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 431.45, ALogP 4.62, HBA 8, HBD 1, PSA 91.8, QED 0.33
Compound (SMILES): CCOC(=O)CN=C(S)N1CCn2c(nc3ccccc32)C1
InChIKey: VWYDMQYRJUYHGN-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 318.4, ALogP 1.7, HBA 5, HBD 1, PSA 59.72, QED 0.4
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: RAZSEGIFXYCEOW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.53, ALogP 3.88, HBA 7, HBD 1, PSA 93.89, QED 0.5
Compound (SMILES): CN(Cc1ccco1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: DBYRVASJSAQIFM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.44, ALogP 2.73, HBA 4, HBD 1, PSA 82.86, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1
InChIKey: FMIYEKKQPDAYIE-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 268.32, ALogP 2.92, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(NNC(=O)CCc2ccccc2)c(C)c1
InChIKey: HHUBIQGOFQFVIN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.36, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1
InChIKey: ISXOQTUGZFHDOO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.44, ALogP 5.22, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2cc1C
InChIKey: VAHQVJRKTBHUNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.38, ALogP 1.33, HBA 5, HBD 1, PSA 93.45, QED 0.89
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2cccs2)cs1
InChIKey: NCAMZKLUFXWNFH-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  70450 nM (pChEMBL 4.1519999504089355)
Descriptors: MW 288.4, ALogP 4.35, HBA 5, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc3c(C(=O)O)c2C1
InChIKey: BXPJORLCGVBPBF-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 499.63, ALogP 3.52, HBA 5, HBD 2, PSA 116.67, QED 0.65
Compound (SMILES): O=C(CCCc1cccs1)Nc1nc2c(s1)CCCC2
InChIKey: XGJKXIQPTYXYCS-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 306.46, ALogP 4.04, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YEVJRXWTTKBASP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.53, ALogP 3.83, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VBIUMQMGZXHQGQ-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 369.42, ALogP 4.95, HBA 4, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O
InChIKey: OAKOMGPFBPBMBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.38, ALogP 0.6, HBA 7, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccccc2)cc1
InChIKey: CLPQLFVBEKJILT-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 332.43, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): O=C(NCc1cccnc1)C1CC(c2cccc(Br)c2)=NO1
InChIKey: QKBPXVLWZNBYKD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.21, ALogP 2.65, HBA 4, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): CC(=O)NCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
InChIKey: MDDCXZIDOYJEDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.39, ALogP -0.22, HBA 6, HBD 3, PSA 113.06, QED 0.61
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)cc1
InChIKey: IUXAXIFTGPWSEK-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 360.8, ALogP 2.21, HBA 6, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Clc1ccc(-n2nnc(-c3nccs3)n2)cc1Cl
InChIKey: DESJWUHRAXZNMM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.16, ALogP 3.09, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2
InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.24, ALogP 2.26, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCOC(=O)C(=O)c1cn(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12
InChIKey: YBHUUSIZEVQSMN-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 475.45, ALogP 1.71, HBA 11, HBD 0, PSA 136.43, QED 0.25
Compound (SMILES): COc1ccc(CNS(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: ZSFMTLDKUDYQGM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.44, ALogP 1.84, HBA 5, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(C(=O)/C=C/c2cccs2)CC1
InChIKey: NGKBQZLYHVKNIU-AATRIKPKSA-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 293.39, ALogP 2.56, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCCCc1ccc(-c2ccc(OCC)cc2)nc1
InChIKey: VCLBNKVFUHIBLR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.39, ALogP 4.88, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(O)cc1
InChIKey: NDSSZJRKPDTQGR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.28, ALogP 1.21, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3c(C)c(C)sc32)cc1
InChIKey: YRFNSSIJWBNJDI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.54, ALogP 4.44, HBA 5, HBD 0, PSA 44, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl
InChIKey: PRKKMPHCQFZXIT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.64, ALogP 4.69, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: CRKUHFHSQODMGK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.43, ALogP 2.11, HBA 6, HBD 1, PSA 93.41, QED 0.66
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: SPTUTNRVPUVGLS-IZBGHPALSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.66, ALogP 3.08, HBA 6, HBD 3, PSA 143.19, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1C
InChIKey: WDHVSBPBJMBUCU-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 411.48, ALogP 3.13, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CCc1ccccc1
InChIKey: AJRSWNSYAWHJLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.57, ALogP 3.91, HBA 8, HBD 1, PSA 83.2, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c1
InChIKey: WLSDOYLEBMRCGH-KGENOOAVSA-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 493.61, ALogP 4.92, HBA 7, HBD 1, PSA 84.66, QED 0.35
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)NC3CCCC(C)C3C)nnc2n1
InChIKey: YOYTWHWCTHFBMC-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 347.49, ALogP 2.77, HBA 6, HBD 1, PSA 72.18, QED 0.86
Compound (SMILES): CN1C(=O)c2cccc(NCCCN3C(=O)c4ccccc4C3=O)c2C1=O
InChIKey: VDIAQKCISZOWEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.37, ALogP 2.01, HBA 5, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C
InChIKey: MRBDHEDFFKJBLT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 301.34, ALogP 3.07, HBA 4, HBD 1, PSA 68.39, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(Cl)cc1C)n2C
InChIKey: JOXITMRVYJEBKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 411.89, ALogP 4.53, HBA 4, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1Cc1ccccc1
InChIKey: NSWBPHXMAGSXPV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 3.17, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC
InChIKey: CEXHKARDBJYWJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.7, ALogP 5.49, HBA 9, HBD 0, PSA 82.84, QED 0.21
Compound (SMILES): CCCSc1nnc2c(n1)OC(c1sccc1C)Nc1ccccc1-2
InChIKey: GQBKOHKTSLPFAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 4.91, HBA 7, HBD 1, PSA 59.93, QED 0.66
Compound (SMILES): c1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: DDXRYFFNMVXGDU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: POWBUUIZUJLPHW-VOTSOKGWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.26, ALogP 3.02, HBA 4, HBD 0, PSA 35.14, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccccc2OC)c1
InChIKey: HGHSDDQICSZUGM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.31, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1
InChIKey: OFKKSNOQAWSGSV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.35, ALogP 3.1, HBA 6, HBD 1, PSA 72.82, QED 0.8
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIKey: RVBKBMLAJMTECW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.84, ALogP 0.98, HBA 8, HBD 1, PSA 103.93, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1OC
InChIKey: GJHJLQWISSSMOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 3, PSA 96.47, QED 0.57
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCO3)C1
InChIKey: CEMDHTZVUXDXDG-CSKARUKUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.53, ALogP 2.28, HBA 8, HBD 1, PSA 114.21, QED 0.7
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
InChIKey: GTHIXJCOZOXWCP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.99, ALogP 6.78, HBA 5, HBD 1, PSA 78.92, QED 0.46
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DBKIBHJZKOJAEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.44, ALogP 4.28, HBA 6, HBD 0, PSA 81.91, QED 0.42
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1
InChIKey: QKGRBCMUYLXMIL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.48, ALogP 5.34, HBA 6, HBD 1, PSA 82.82, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: CQLXFKNQNACMBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.37, ALogP 3.31, HBA 6, HBD 2, PSA 79.65, QED 0.67
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)c1cc(F)ccc1O
InChIKey: LUIKVPFJGVQNCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.27, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21
InChIKey: QNLLNRAYAZOBMQ-VZCXRCSSSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 490.61, ALogP 4.02, HBA 7, HBD 0, PSA 67.55, QED 0.41
Compound (SMILES): O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: FXYYWIFZIMQCMX-RAXLEYEMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.93, ALogP 4.11, HBA 6, HBD 1, PSA 117.82, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1
InChIKey: HVGVNYJRZJHYBS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.42, ALogP 2.29, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): COc1ccc(C(CNC(=O)CSc2ccccc2C)N(C)C)cc1
InChIKey: LZTIBBXIOUQBGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.51, ALogP 3.51, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: NWFRDORTOPBJDG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1C
InChIKey: UJKRTZSRQGWCLQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 3.25, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: KDFNGFSYMPCHFO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.29, ALogP 3.79, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCCCOC(=O)Cc1nnc(O)nc1O
InChIKey: GGZXAFJWAUVIQI-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 227.22, ALogP 0.17, HBA 7, HBD 2, PSA 105.43, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/CCC/C=C/C(=O)c1ccccc1
InChIKey: NTTCEAGIOVZNDG-UTLPMFLDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.34, ALogP 3.72, HBA 3, HBD 0, PSA 43.37, QED 0.31
Compound (SMILES): CCCOCC1CC2(SC(Nc3ccc(C)cc3)=NC2=O)C(=O)O1
InChIKey: VRJYEHGOYYFFMJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 348.42, ALogP 2.52, HBA 6, HBD 1, PSA 76.99, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1
InChIKey: KMGCXVVSSNYVTR-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 422.27, ALogP 3.06, HBA 5, HBD 0, PSA 75.35, QED 0.76
Compound (SMILES): O=C(NCc1ccon1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIKey: ZECFIWZZQJOPCA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.35, ALogP 2.75, HBA 4, HBD 1, PSA 75.44, QED 0.86
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)c1
InChIKey: LPJGIQRTFCDZEQ-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 448.5, ALogP 3.94, HBA 5, HBD 3, PSA 116.33, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2
InChIKey: HEZSEVAJPMMFHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.44, ALogP 4.54, HBA 5, HBD 0, PSA 81.91, QED 0.43
Compound (SMILES): CCOc1cccc(C(=O)Nc2cc(C)c(O)c(-c3nc4ncccc4o3)c2)c1
InChIKey: SUMSECULKUPIQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.41, ALogP 4.55, HBA 6, HBD 2, PSA 97.48, QED 0.49
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: FAHIGMPLTGSOSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.63, ALogP 3.48, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3cccc(F)c3)N4)CC2)c1
InChIKey: LNHMLJNEYMYZEZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 518.66, ALogP 5.07, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CC(=O)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIKey: WBSIKDAOHQHSBZ-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 382.49, ALogP 3.63, HBA 4, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC
InChIKey: COTUCACLEXLQMW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 283.28, ALogP 2.69, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): COc1ccc(N(Cc2ccccc2)N=O)cc1
InChIKey: XGHYAUOUQHYNKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.28, ALogP 3.38, HBA 3, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC(C)(C)N2CCOCC2)C1=O
InChIKey: UOHJFAPZXXVQPN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.53, ALogP 1.83, HBA 5, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1OC
InChIKey: IKXZOUNOMJCTFR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.44, ALogP 2.27, HBA 7, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1
InChIKey: HMNCGKBQRBPVNQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.41, ALogP 4.66, HBA 4, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): CC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: ZRUFBTSOCKVTAX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 311.43, ALogP 2.78, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): COCCCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: YRJLLUXUZVZGDB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.5, ALogP 3.31, HBA 6, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): CCc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1
InChIKey: WJTLOPSMCIDZLM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.35, ALogP 1.41, HBA 8, HBD 1, PSA 97.96, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: AKCNARCKRKZAHX-MJGOQNOKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.53, ALogP 3.13, HBA 4, HBD 2, PSA 83.44, QED 0.78