lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)[C@H]1O[C@](c2ccsc2)(Cc2ccccc21)O3
InChIKey: IXXBUDDQZMBLOG-NZQKXSOJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.44, ALogP 4.77, HBA 6, HBD 0, PSA 57.9, QED 0.45
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cnc2c(-c3cccc(C)c3)c(C)nn2c1C
InChIKey: KTMMTOJNTKBFKA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.93, ALogP 5.54, HBA 5, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: BVCLIDGZOUVZTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 3.61, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): CC(Cc1ccccc1)NCC(=O)Nc1cc(N(C)C)nc2ccccc12.O=C(O)C(=O)O
InChIKey: YEAZUQFQKJLOMB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.48, ALogP 3.46, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC1CN(S(=O)(=O)c2cccs2)CC(C)O1
InChIKey: FNFUHIIRUAOWNA-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 261.37, ALogP 1.55, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1
InChIKey: UEIOYOPVMUMTOI-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 379.37, ALogP 3.68, HBA 6, HBD 1, PSA 94.84, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)c1
InChIKey: VSUBUIKPQBSIPW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.43, ALogP 4.85, HBA 5, HBD 1, PSA 81.43, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)cc(C(C)(C)C)n1-c1ccccc1
InChIKey: AKKBKYRPIMIZFJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.44, ALogP 3.56, HBA 3, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: NTBXAEAPCVHXTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 27370 nM (pChEMBL 4.559999942779541)
Descriptors: MW 349.43, ALogP 3.3, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1
InChIKey: DWTOCLBWWMVAPJ-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 475.59, ALogP 4.38, HBA 4, HBD 2, PSA 89.95, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c2ccccc12
InChIKey: PUDMOCQMKMVOTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 3.74, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)CC(C)(C)CC2=O)cc1Cl
InChIKey: XMEFOKHZIDKNLF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.74, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: UACANSRXWGZSAC-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 366.37, ALogP 3.11, HBA 7, HBD 0, PSA 87.47, QED 0.5
Compound (SMILES): CCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: UKAFULWPIKWFAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.41, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: BRXGXEXLVPXLIR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.53, ALogP 2.11, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): Brc1ccccc1-c1nnc(COc2ncnc3ccccc23)o1
InChIKey: FCFFCUKVWGUJQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.2, ALogP 4.02, HBA 6, HBD 0, PSA 73.93, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIKey: VVBKLBIXEBDTQK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.36, ALogP 2.5, HBA 6, HBD 0, PSA 103.58, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C#N)c1C
InChIKey: LKKJGGUHRIGEMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 4.98, HBA 6, HBD 1, PSA 88.42, QED 0.6
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1nc2ccccc2o1
InChIKey: CQMPTFLDFJZJTH-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 405.43, ALogP 3.69, HBA 5, HBD 1, PSA 75.44, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: LJBYZZROOJYVPQ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.26, ALogP 2.35, HBA 6, HBD 1, PSA 90.39, QED 0.77
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccccc2OC)c2ccccc21
InChIKey: NKVQEFZBNFRYBC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.49, ALogP 3.44, HBA 5, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC(=O)NC1CCC(C(=O)O)(c2ccccc2)C1
InChIKey: BBNRPFXNYBFATO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 247.29, ALogP 1.7, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: STTBOJHRVXHRGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 4.71, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): Cc1ccc(CNCc2ccccc2)s1
InChIKey: IDHYNTVRWLKKAB-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 217.34, ALogP 3.35, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIKey: WIWTURDIRZFYBL-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 330.36, ALogP 4.2, HBA 6, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1O
InChIKey: CNBNAUWYKAXIPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 2.69, HBA 6, HBD 1, PSA 77.76, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1
InChIKey: KHMKLYBNZAQQOF-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 340.81, ALogP 4.58, HBA 5, HBD 1, PSA 63.84, QED 0.74
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2CCCO2)c1
InChIKey: HQTIJXPSCHCTRY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.49, ALogP 2.71, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(F)cc2)c2cnc3ccc(F)cc3c21
InChIKey: HNEXELAMKARUNC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.4, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1ccccc1-c1noc(-c2nnn(-c3ccccc3C)c2N)n1
InChIKey: YRFPPTYJOIHROO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.37, ALogP 3.18, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: PVICYIATRKOEKW-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 359.47, ALogP 5.14, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3)C2=O)C1c1ccccc1
InChIKey: DQTVRLLVHDPTFZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.46, ALogP 3.6, HBA 6, HBD 1, PSA 112.86, QED 0.37
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1
InChIKey: JOYWDFOZLVUSTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.56, ALogP 1.13, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(Cl)c1
InChIKey: AYGYZXUYOXGBJV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 479.94, ALogP 2.03, HBA 6, HBD 1, PSA 105.25, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: GUFAFXJZVGABEH-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 360.48, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(SC)cc2OC)cc1
InChIKey: MPYRVFQMZUVAHT-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 317.41, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1
InChIKey: JGAWFJYBDNGPCX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 392.54, ALogP 4.71, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Brc1ccc(-c2ccc(C3Nc4cccc5cccc(c45)N3)o2)cc1
InChIKey: JGKQAELLTQGCRI-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 391.27, ALogP 6.4, HBA 3, HBD 2, PSA 37.2, QED 0.42
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2c1
InChIKey: DAQRPESQUQFCGO-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 418.52, ALogP 4.6, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): Fc1ccccc1N1CC(c2ccccc2)C(c2cccs2)=N1
InChIKey: NYNPVVSUYSENHW-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 322.41, ALogP 4.9, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): Cc1cc(O)c(CN2CCN(c3ccc(F)cc3)CC2)c2oc(=O)cc(C)c12
InChIKey: BMDBQRSHFAJNSU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 3.58, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\Nc1ccccn1
InChIKey: BLFPPTMMXUFKFI-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.74, ALogP 2.31, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)c1C
InChIKey: ZJYPIEPILKMQRU-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 336.35, ALogP 2.03, HBA 5, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NN=C(C2CC2)C2CC2)cc1
InChIKey: CVJGREXXRPLBGX-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 313.4, ALogP 3.33, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1
InChIKey: WZEUPCWHMOQZLM-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 388.52, ALogP 3.4, HBA 7, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1
InChIKey: XCWCLZYBTMGFPD-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 344.35, ALogP 5.62, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: LATCGPDMPIZEAU-AQTBWJFISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.42, ALogP 2.5, HBA 5, HBD 4, PSA 137.74, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIKey: PBQXOIXOGPVDGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): COc1cccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)c1
InChIKey: PRDFNKLCWPSPRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 2.88, HBA 6, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): COc1ccc(C)cc1Nc1nc2ccccc2c2nnc(C)n12
InChIKey: IZYPZLDIWOLRHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.37, ALogP 3.65, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)N1CCC2(CC1)OCCO2
InChIKey: UTCORKHFAUSIJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.87, ALogP 1.94, HBA 4, HBD 0, PSA 62.32, QED 0.78
Compound (SMILES): CC1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIKey: AHHHMMOYBXAEJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.75, ALogP 3.36, HBA 3, HBD 0, PSA 26.52, QED 0.84
Compound (SMILES): CC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(CC(=O)Nc2ccccc2)C1=O
InChIKey: KNZFEJSUNZLZCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.47, ALogP 2.3, HBA 5, HBD 1, PSA 88.18, QED 0.82
Compound (SMILES): CCCOc1ccc(-c2nonc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCC
InChIKey: GMMGLMFYBBMYBU-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 471.51, ALogP 4.59, HBA 9, HBD 1, PSA 114.17, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: VDUXXDQAJBFISC-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 415.9, ALogP 4.74, HBA 3, HBD 1, PSA 74.68, QED 0.63
Compound (SMILES): COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1
InChIKey: KUEYYIJXBRWZIB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.41, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(NCCSc2nc3ccccc3s2)cc1
InChIKey: BOQLVKIEUFJUMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.43, ALogP 4.5, HBA 4, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIKey: WNZXJYLVHSKSSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.42, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccco1
InChIKey: WHDCFLQIOXFLHF-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.23, ALogP 4.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1
InChIKey: AZPZNRQOVUVUHY-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 5.19, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1nc(-c2cccc(Cl)c2)oc1C
InChIKey: DVDNJFIFYYNQGR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.85, ALogP 5.84, HBA 6, HBD 0, PSA 70.4, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: IQHPKIGUPGOJIC-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 340.38, ALogP 2.7, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1
InChIKey: YQWDSFWYAYMTCC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 3.48, HBA 4, HBD 2, PSA 56.84, QED 0.82
Compound (SMILES): O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1
InChIKey: OMMZACDGYVUWOP-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 272.3, ALogP 2.81, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1OC
InChIKey: LWGNYHJEVPSDKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.47, ALogP 2.37, HBA 9, HBD 2, PSA 120.26, QED 0.52
Compound (SMILES): O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1
InChIKey: ONOYTMRGXVZKDX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.38, ALogP 2.85, HBA 6, HBD 0, PSA 96.09, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: LRCWUTPQIFNZRP-KRXBUXKQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.36, ALogP 1.71, HBA 5, HBD 2, PSA 107.72, QED 0.82
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NRROIDLNDMOCRB-FXMQYSIJSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.48, ALogP 3.25, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): CCOCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3F)cc2c1=O
InChIKey: SLFLELSIAHVQKF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.96, ALogP 3.3, HBA 5, HBD 2, PSA 108.57, QED 0.44
Compound (SMILES): CC(C)C(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: UGVXTILPQFDWHE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.42, ALogP 3.77, HBA 6, HBD 2, PSA 105.36, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC(O)C2)cc1
InChIKey: MIKYKTUKZCCIKF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.37, ALogP 2.15, HBA 2, HBD 2, PSA 35.5, QED 0.75
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3c(sc4ccccc43)c2=O)CC1.Cl
InChIKey: IIGFNKPPUSVLOC-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 373.55, ALogP 4.4, HBA 5, HBD 1, PSA 41.03, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2)c1
InChIKey: XXNPPDIRWYOGMU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 427.48, ALogP 2.57, HBA 5, HBD 2, PSA 108.57, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: RFIJHJHUFGURIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: UYNZVKFEUXVBBP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: RBZVEOFENKZKPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.41, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2c3c(ccc12)OCCO3
InChIKey: HWBXVQSUOVYEJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.27, ALogP 3.37, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: PSSXUSHZJAWXQR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 416.54, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1N1CCCC1
InChIKey: NCHSWXKCZAXHFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 2.79, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cc1ccc(NNC(=O)c2c(C)noc2C)cc1Cl
InChIKey: OYCFXLRURGTPEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.73, ALogP 3.01, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1
InChIKey: KCOOOJNGBNIEGW-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 388.3, ALogP 5.43, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1
InChIKey: RZCGSFSGWGBFPH-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 384.48, ALogP 2.03, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)o1
InChIKey: IOIZVTCNTXETSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 3.55, HBA 6, HBD 1, PSA 85.82, QED 0.48