lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc2c(ccc3ccccc32)o1)N1CCCCC1
InChIKey: JKIBNIRZTVIZMG-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 279.34, ALogP 4.21, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIKey: TVNIOZBJOAPHIU-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 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1S(=O)(=O)N(C)C
InChIKey: AMIAYNQQOZYYLA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.55, ALogP 3.04, HBA 5, HBD 1, PSA 99.93, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O
InChIKey: HSDLJQVEXVZPQJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.47, ALogP 4.61, HBA 3, HBD 1, PSA 61.77, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)nc1
InChIKey: SFHNRWOKOGSQSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNC1CCCC1
InChIKey: AAYJGCNBLWDTEB-WJDWOHSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.82, ALogP 3.77, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)CC1(Cl)Cl
InChIKey: XLAUYQVOMUZVRU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.18, ALogP 1.85, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)[nH]n1
InChIKey: XWJGHYGODJVHOT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.27, ALogP 2.92, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): Cc1cccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: XETCHCFNSHJOOK-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 429.55, ALogP 1.21, HBA 9, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCc2ccccc2C1
InChIKey: XECSGFUSHBEQRT-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 296.37, ALogP 3.68, HBA 2, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: CZXNCDNJBVBOJX-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 500.56, ALogP 5.73, HBA 4, HBD 3, PSA 103.95, QED 0.28
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12
InChIKey: NHCHQRCGPRAEFF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.17, ALogP 2.54, HBA 5, HBD 1, PSA 91.76, QED 0.83
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: YLXYNHCGQSTROW-NOHRQJBMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP -1.56, HBA 7, HBD 6, PSA 214.02, QED 0.17
Compound (SMILES): CCCc1cc(=O)[nH]c(Nc2ccc(C)c(O)c2)n1
InChIKey: FCRSIKBKMIZIDC-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 259.31, ALogP 2.48, HBA 4, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(C)C)cc3)ccc12
InChIKey: MPYOXDWJKSDZGD-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 409.44, ALogP 3.79, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccncc3)o2)c(C)c1
InChIKey: GLNSZKOJGNEOEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 4.04, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1
InChIKey: WYSHBFHFJNIXIG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 4.77, HBA 4, HBD 0, PSA 45.92, QED 0.59
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC)C1CCCCC1
InChIKey: NIGCPGCTZKWTCI-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 424.55, ALogP 3.79, HBA 6, HBD 0, PSA 68.84, QED 0.54
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)C1CC1
InChIKey: FAYSWSKOQYQXTC-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 214.22, ALogP 2.33, HBA 4, HBD 0, PSA 55.99, QED 0.74
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)Cc1nc(O)c2ccccc2n1
InChIKey: BFBYOXZVZIASED-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 416.38, ALogP 3.12, HBA 7, HBD 2, PSA 96.81, QED 0.64
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3ccc(C(C)=O)cc3)n12
InChIKey: RNHKWXAUZRDTFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.38, ALogP 3.79, HBA 6, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NOCc2ccccc2)cc1
InChIKey: OCWVXSRIWOJPDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.56, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCOC(=O)c1nnn2c3ccccc3c(=O)n(C)c12
InChIKey: KWIXXZHCRSDFBE-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 272.26, ALogP 0.76, HBA 7, HBD 0, PSA 78.49, QED 0.64
Compound (SMILES): CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1cccc2cccnc12
InChIKey: SAVIHGVAPLPSPE-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 381.46, ALogP 2.44, HBA 4, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1
InChIKey: QPCCHICYWVDJGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.36, ALogP 3.5, HBA 4, HBD 1, PSA 45.98, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2
InChIKey: VXRDJWJXFWUBGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.42, ALogP 2.7, HBA 5, HBD 0, PSA 73.37, QED 0.83
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc(OCC(C)C)c1
InChIKey: QFTMDTSGILKLPI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): CCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O
InChIKey: SXZDNVICNGCSCI-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 400.55, ALogP 3.51, HBA 7, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccccc3)cn12
InChIKey: PKVZGMJEOAJCSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.51, ALogP 4.47, HBA 5, HBD 0, PSA 40.85, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1
InChIKey: CGLGUTFZUMBDLK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.31, ALogP 1.71, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): Cc1ccnc(NC(=O)COc2ccc3c(c2)CCC3)c1
InChIKey: GMLZORLKHXGGSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.34, ALogP 2.9, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIKey: ZMAJKJSFWRIOIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): COc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc2c1OCO2
InChIKey: ZAGAYOJZYQAPMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.91, ALogP 3.89, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nc2c([nH]c3ccccc32)c1=O
InChIKey: ZUVTVVWPNRQGMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.85, ALogP 4.36, HBA 4, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)NC1CCCCC1
InChIKey: FGMFCJSXUJSNOC-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 308.77, ALogP 2.7, HBA 4, HBD 1, PSA 64.24, QED 0.95
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CC1CCCO1)C(=O)c1csnn1
InChIKey: VXWCURIXSGFGHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.59, ALogP 3.41, HBA 7, HBD 1, PSA 84.42, QED 0.72
Compound (SMILES): CCC(C)NC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1
InChIKey: KDBLIHDKZVDVGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.47, ALogP 3.46, HBA 4, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc2nc(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)oc(=O)c2c1
InChIKey: RGGSQGDMHONFHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.31, ALogP 1.82, HBA 9, HBD 0, PSA 149.92, QED 0.21
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: XVPUWBKGRUPONF-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.7, ALogP 2.83, HBA 10, HBD 1, PSA 130.39, QED 0.36
Compound (SMILES): CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: KUDPDUPZQRUHDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCCC3)CC1
InChIKey: ITRBFGVNYFNNLI-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 348.45, ALogP 1.89, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c4ccccc4n3)ccc2c1
InChIKey: ITPCMXJDFRGWKJ-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 572.62, ALogP 5.66, HBA 8, HBD 1, PSA 104.45, QED 0.25
Compound (SMILES): COc1ccccc1CN1C(=O)[C@@H]2C(CCC(N)=O)NC3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O
InChIKey: TZIYRSKDYRAYQK-KMXYGCORSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.95, ALogP 1.84, HBA 6, HBD 3, PSA 130.83, QED 0.52
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2nnnn2C)c(=O)n(C)c1=O
InChIKey: KFZALYRFNWQZHX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.41, ALogP -0.72, HBA 11, HBD 1, PSA 130.69, QED 0.53
Compound (SMILES): CC1CC2C(C(O)C[C@]3(C)C2CC[C@]3(O)C(=O)CO)[C@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-DZCMZBBOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4CC)CC3)c21
InChIKey: ZNPMCSWECFGANC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.5, ALogP 4.35, HBA 4, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIKey: ICLQPZAIJRTWQH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 5.08, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(C)cc1)CO3
InChIKey: NTLHZXKHLABUPV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 3.48, HBA 6, HBD 0, PSA 68.98, QED 0.5
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32
InChIKey: PQKWYVXFDWMVBP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.56, ALogP 5.08, HBA 6, HBD 2, PSA 92.92, QED 0.24
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)c1
InChIKey: NCFPCLPIICXUHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.37, ALogP 2.96, HBA 5, HBD 1, PSA 75.02, QED 0.87
Compound (SMILES): NC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZXLKYKOCWGAACI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.16, ALogP 2.48, HBA 2, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccc(F)cc3)CC1)cn2C
InChIKey: FVBHMRYVUHMGSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 0, PSA 82.93, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1
InChIKey: JQCASIUWPFNUGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.36, ALogP 2.29, HBA 7, HBD 1, PSA 85.84, QED 0.73
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1
InChIKey: CHLRUDOYCKHJST-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 481.57, ALogP 4.13, HBA 7, HBD 1, PSA 93.9, QED 0.48
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: AHMYLDHKOWRIRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 3.97, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1
InChIKey: GFZMOTSQDPXJTM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 1.73, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(C(=O)OC)cc3)cc2)cc1
InChIKey: NZQBIQNXXWGTCK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 512.58, ALogP 3.39, HBA 7, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LIGCTZRUBJVJHF-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 392.46, ALogP 0.12, HBA 9, HBD 0, PSA 94.6, QED 0.72
Compound (SMILES): COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc(OC)c1
InChIKey: PPCAZSYZAOYSIY-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 475.52, ALogP 2.19, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): COc1ccc(SCC(Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIKey: BISQWFWJJYVZPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.63, ALogP 4.59, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): CCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1
InChIKey: KIPKKWSSKUCLRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.41, ALogP 2.41, HBA 6, HBD 2, PSA 77.02, QED 0.46
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(F)c3)C(=O)C2)cc1C
InChIKey: XLBIXIPENXCRQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.47, ALogP 4.94, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)n1
InChIKey: QLYAYLLNMYASPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CSc1nc(N)c(N=Nc2ccc([As](=O)(O)O)cc2)c(O)n1
InChIKey: UDSHJJLSLFLOEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.24
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: YDEWEXVHUVHARJ-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 454.53, ALogP 5.09, HBA 5, HBD 1, PSA 81.54, QED 0.38
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)n(C)c3nc12
InChIKey: FOOCZUIMRFDURF-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 369.43, ALogP 0.56, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): COc1ccc(C(C)NCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: HJQQHUQIDZOELS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 433.59, ALogP 6.36, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1
InChIKey: UGGRRSSAKDSLHM-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 457.36, ALogP 4.46, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): Cc1c(CC=C(Cl)Cl)c(O)nc2c(C)cccc12
InChIKey: VFVXHWZFYQGIQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.17, ALogP 4.42, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3cnc4nc5c(cc4c3=O)CCCC5)CC2)c1
InChIKey: FLISAJCYGGPWSR-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 431.54, ALogP 2.64, HBA 6, HBD 0, PSA 71.33, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1
InChIKey: ACEBUKNCKLMIFE-LCYFTJDESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 3.49, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCc2ccccc21
InChIKey: QZCYQLFCGDJCRH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.42, ALogP 3.77, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: QWERJBJISYXSIZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 1.51, HBA 5, HBD 2, PSA 94.08, QED 0.62
Compound (SMILES): c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3
InChIKey: SVXRHEZOFABMBH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.4, ALogP 4.63, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: FXBZGRAJYQNAFJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 279.39, ALogP 3.21, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2ccnc3cc(-c4ccccc4)nn23)c1
InChIKey: QHGAUXVOXJVSIE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.32, ALogP 3.68, HBA 6, HBD 1, PSA 93.56, QED 0.46
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ARTJMAQUNHBVCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.3, ALogP 4.75, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ALUCHPXHTQGWSD-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 395.87, ALogP 5.27, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c1
InChIKey: IWCMIQQVWATTIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 513.57, ALogP 4.45, HBA 4, HBD 1, PSA 86.79, QED 0.41
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)C1CCCCC1
InChIKey: PHJYIWJWYJKUEM-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 272.31, ALogP 2.65, HBA 5, HBD 1, PSA 80.91, QED 0.93
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCOCC1
InChIKey: BOJXAYXIRAWFBX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.1, HBA 3, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)NC(C)C)cc1
InChIKey: FKHNTAFCORJHLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 1.77, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): c1ccc2c(c1)nc1n2CC2CON(C3CCCCC3)C12
InChIKey: MDTQCJOKEKYTAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.38, ALogP 3.29, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1
InChIKey: NQTKVLVVQBKXOK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.61, ALogP 4.78, HBA 5, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21
InChIKey: UHOZNJWKHZFOCI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 4.39, HBA 4, HBD 2, PSA 71.33, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)Cc2coc3cc(OC)ccc23)c1
InChIKey: HGXLTFDZANANEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 3.72, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: JOIQWMPLVKXVKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.36, ALogP 2.52, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: NTBUVESVAMWGTJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.48, ALogP 4.27, HBA 5, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CNCc2cccs2)c(Br)c1.Cl
InChIKey: JHMUTDFXERRSKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.26, ALogP 3.55, HBA 3, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: OFCLQBNLPZSUDI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 434.51, ALogP 1.62, HBA 6, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: VXQCFYVSUXZUTE-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 386.5, ALogP 3.37, HBA 5, HBD 1, PSA 44.53, QED 0.57