lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3ccc(F)cc3c2C)CC1
InChIKey: VMYDLHLBASQURR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.41, ALogP 3.85, HBA 4, HBD 0, PSA 45.92, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)C(Cl)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIKey: SVHPBNGFTKVLJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.86, ALogP 3.14, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1
InChIKey: BQCLGJOHXBBOLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.54, ALogP 4.09, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3
InChIKey: IEMNLHYTKJNVSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.95, ALogP 3.22, HBA 6, HBD 0, PSA 64.31, QED 0.62
Compound (SMILES): C/C(=N\CC(=O)O)c1ccccc1
InChIKey: HOWNYMIEBNTOBI-DHZHZOJOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 177.2, ALogP 1.58, HBA 2, HBD 1, PSA 49.66, QED 0.71
Compound (SMILES): COc1ccc(CCNc2ccc(S(N)(=O)=O)cn2)cc1
InChIKey: SBMUTMPIODFRQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 1.39, HBA 5, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NCC(C)(C)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: PNGHLQIPDGCSBQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 524.67, ALogP 1.37, HBA 6, HBD 2, PSA 132.96, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCCc2ccccc2)o1
InChIKey: XWSPRUZXJDSWRS-VAWYXSNFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.4, ALogP 4.38, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1C
InChIKey: HOIRFWSTUMHYNU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.6, ALogP 5.88, HBA 8, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: GMKOMPGNYPKNRA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.44, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1cccc(CN2CC(C(=O)N3CCCO3)CCC2=O)c1
InChIKey: XBCKRRGCYDSOPP-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 318.37, ALogP 1.6, HBA 4, HBD 0, PSA 59.08, QED 0.85
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc(C(=O)OC)c1
InChIKey: DOAINGNAHLGRMP-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 462.48, ALogP 4.23, HBA 7, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIKey: RNFVIQZXFPBWDY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.49, ALogP 1.72, HBA 7, HBD 1, PSA 135.92, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1nccc(N2CCNCC2)n1
InChIKey: IGYFEDSIFWNFOU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.31, ALogP 1.16, HBA 6, HBD 1, PSA 67.08, QED 0.87
Compound (SMILES): Cc1cccnc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIKey: JJAFKSHELSZUEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.76, ALogP 2.41, HBA 4, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): COc1cccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
InChIKey: NXRCVLFEOSDCPM-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 383.47, ALogP 2.95, HBA 6, HBD 1, PSA 59.49, QED 0.7
Compound (SMILES): CC(NCCN1CCCCC1)=C1C(=O)NC(=O)NC1=O
InChIKey: USFUHSDMDAGQPU-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 280.33, ALogP -0.3, HBA 5, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): COCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HQSOWAYZSVAADF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.54, ALogP 1.99, HBA 9, HBD 2, PSA 149.86, QED 0.3
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWRBNHHUSGEKAY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.36, ALogP 2.25, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: IHLATDIWCRIVIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 362.81, ALogP 3.3, HBA 5, HBD 1, PSA 77.52, QED 0.76
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: BVRPUOYGMHPOKJ-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 332.45, ALogP 4.48, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): COC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O
InChIKey: CDBJAEOIVRHONM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.33, ALogP 1.16, HBA 8, HBD 1, PSA 91.28, QED 0.73
Compound (SMILES): COC(=O)c1ccncc1N
InChIKey: XLQIGLBALJNHKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 0.45, HBA 4, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1
InChIKey: LVWAHLBVODBGJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.61, ALogP 5.35, HBA 7, HBD 0, PSA 72.12, QED 0.29
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: HDYLZMJPKIIHQJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.95, ALogP 4.18, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(Cl)cc2)cc(OC)c1
InChIKey: IUJVFADPEXXTRX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.99, ALogP 5.62, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2
InChIKey: GEJCZPWRAITJLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 2.3, HBA 6, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1
InChIKey: WCHHFXYQRVUSIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.56, ALogP 5.11, HBA 6, HBD 0, PSA 67.68, QED 0.3
Compound (SMILES): Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1
InChIKey: DOSMRMGXFZYCDI-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.27, ALogP 1.85, HBA 5, HBD 0, PSA 61.44, QED 0.78
Compound (SMILES): COc1ccc(/C=C/CN2CCCC(C(=O)c3ccc(OC)c(F)c3)C2)cc1
InChIKey: FYFGVQHSDHQMIL-HWKANZROSA-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 383.46, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1
InChIKey: UJHIADNNLJNJLM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.24, ALogP 2.09, HBA 10, HBD 2, PSA 133.98, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1.O
InChIKey: UJUNECPSTRIWKK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: RLIMVZZFYTWIKH-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 321.4, ALogP 0.94, HBA 4, HBD 0, PSA 70.05, QED 0.77
Compound (SMILES): OCC1C(CO)[C@H]2c3ccccc3[C@@H]1c1ccccc12
InChIKey: JRUAWKGGVJZZQC-OWCVQMPJSA-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 266.34, ALogP 2.49, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(O)c3cc(C)cc(C)c3n2)n1
InChIKey: KJZOLVWHUCVZNE-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 399.86, ALogP 3.61, HBA 8, HBD 1, PSA 112.65, QED 0.4
Compound (SMILES): CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1
InChIKey: AOPMQYFRYJEINB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.82, ALogP 2.6, HBA 5, HBD 1, PSA 56.92, QED 0.87
Compound (SMILES): CCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NVYHTGSLISGXDT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.44, ALogP 0.72, HBA 7, HBD 2, PSA 127.49, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NC(C)c3ccccc3)cc1CC2
InChIKey: PFGVYLMDPGSHEK-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 432.52, ALogP 3.66, HBA 5, HBD 1, PSA 80.37, QED 0.67
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: CJMQVXXIEVALCF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.5, ALogP 4.36, HBA 5, HBD 0, PSA 90.79, QED 0.38
Compound (SMILES): Cc1nnn(C23CC4CC(CC(CC(=O)Nc5cccc(F)c5)(C4)C2)C3)n1
InChIKey: MBTDZIFTBPGHFA-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 369.44, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.9
Compound (SMILES): Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12
InChIKey: OQQDMSNTEDXPDP-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 417.47, ALogP 2.45, HBA 8, HBD 2, PSA 127.08, QED 0.49
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)c3ccccn3)nc2N1
InChIKey: GLLGSBDKEWPFNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.34, ALogP 1.86, HBA 6, HBD 2, PSA 101.8, QED 0.76
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: MZWDXPLZGXKGNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.94, ALogP 5.25, HBA 7, HBD 1, PSA 93.38, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nnc3sc(-c4ccccc4)cc3c2=O)cc1Cl
InChIKey: GRACNRKUJDWTCM-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 440.91, ALogP 4.38, HBA 7, HBD 1, PSA 86.11, QED 0.5
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(CC)n1
InChIKey: OFAWZDSIKHTRLS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.27, ALogP 2.4, HBA 5, HBD 0, PSA 61.04, QED 0.81
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIKey: YGMIXZNMRQVZOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.87, ALogP 3.65, HBA 7, HBD 1, PSA 107.36, QED 0.39
Compound (SMILES): [Na+].c1nc[n-]n1
InChIKey: NVMNEWNGLGACBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 69.07, ALogP -0.2, HBA 2, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1O
InChIKey: GTTLQUWXZGMKGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.74, ALogP 3.35, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC1CC[C@@]2(C(=O)O)CCC3(C)C(=CCC4[C@]5(C)CC(O)C(O)[C@](C)(CO)C5C(O)C[C@@]43C)C2C1C
InChIKey: PRAUVHZJPXOEIF-FZWIWQALSA-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 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: RGFFXXFDZKRXEE-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 361.49, ALogP 2.99, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1C(=O)C1CCC1
InChIKey: QGWAAQAKQFSNEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.57, ALogP 3.41, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)N(C)CCc1c(C)nn(C)c1C
InChIKey: HOFZQGAVNSUVGR-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.43, ALogP 3.31, HBA 3, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCC(C)c1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: AEDNDYCJWUOKSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.34, ALogP 3.63, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): O=C(COc1ccccc1)NCC1CCCO1
InChIKey: TZSZZYGHGXEJTC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.28, ALogP 1.36, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCO/C(O)=C(/C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIKey: VEVGPPLWWKWXNM-PGMHBOJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.48, ALogP 4.53, HBA 6, HBD 1, PSA 82.27, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)Cn2cccc2)c1
InChIKey: UYWSLBAMEWEPQI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.34, ALogP 2.85, HBA 3, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(NNC(=O)C1CCCC1)c1ccc(F)cc1
InChIKey: QCQFEMVQGUKKQD-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 250.27, ALogP 1.78, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc(C)c2)cc1
InChIKey: WJJCAGFRLRUZCA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 252.29, ALogP 1.44, HBA 5, HBD 0, PSA 61.19, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1C
InChIKey: TZHOZRFEMGGVER-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 517.01, ALogP 3.85, HBA 7, HBD 2, PSA 117.17, QED 0.56
Compound (SMILES): CCNc1nc(S)nc(NCc2ccccc2)n1
InChIKey: KHAUDILLRSJLIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 2.2, HBA 6, HBD 3, PSA 62.73, QED 0.72
Compound (SMILES): CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIKey: OUWQWQOVBLHPCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.5, ALogP 0.79, HBA 5, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIKey: NVKGJHAQGWCWDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.24, ALogP 4.56, HBA 2, HBD 2, PSA 52.04, QED 0.6
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccn1
InChIKey: ZQQMRGIKMYTNNR-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 445.5, ALogP 4.1, HBA 8, HBD 1, PSA 91.16, QED 0.45
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O
InChIKey: LYALUJDOJBFGIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.47, ALogP 1.94, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccccn2)CC1
InChIKey: SNLRHQHRYPTEMF-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 405.93, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2N1
InChIKey: JJVBKCDTPBUWDW-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 345.27, ALogP 1.33, HBA 7, HBD 1, PSA 131.99, QED 0.5
Compound (SMILES): Br.Cc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1
InChIKey: SPPLECDAHQPEEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 2.63, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CC1CCN(CCCCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: VTCPFOXZFGIPLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.48, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: QIGRSFJMGCEPRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.24, ALogP 5.51, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5C)c(=O)c4c3C)CC2)cc1
InChIKey: ODSDNYBYWQDECS-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 523.66, ALogP 3.14, HBA 8, HBD 0, PSA 87.98, QED 0.51
Compound (SMILES): Cc1ccc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cccnc32)cc1
InChIKey: XTBBOODCFYOVDC-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 391.86, ALogP 3.62, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): C/C=C/Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DFQPZPOLTUQKKY-SNAWJCMRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.16, ALogP 0.77, HBA 6, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccco1
InChIKey: OXCLVONTEYBDKC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.35, ALogP 3.39, HBA 5, HBD 1, PSA 77.5, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIKey: CJRBGXNJRMHJAK-CSKARUKUSA-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 351.32, ALogP 4.37, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MKGAFIGIUOMEDF-BZSNNMDCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.51, ALogP 2.28, HBA 4, HBD 3, PSA 119.05, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: MKWNMZYFJXSDCM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3747 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.55, ALogP 3.01, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccn3n2)cc1F
InChIKey: HIEHOFOQWVUJFW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.28, ALogP 3.03, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccoc2C)c1
InChIKey: SQSXBRPCHLWXCM-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 361.42, ALogP 2.03, HBA 5, HBD 3, PSA 100.44, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DXMHJBQMBSCVIY-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24280 nM (pChEMBL 4.614999771118164)
Descriptors: MW 443.53, ALogP 2.77, HBA 5, HBD 2, PSA 100.73, QED 0.58
Compound (SMILES): Cc1cccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1
InChIKey: KQZLJMSSCBFKEM-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 475.45, ALogP 5.85, HBA 2, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIKey: UEVHPZCCBWEPEN-SOFGYWHQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 282.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1cccc(C(=O)Nc2cccnc2)c1OC
InChIKey: QGMIGTPVTBMKEU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCc4ccccc4)ncn3n2)cc1
InChIKey: NNAVNMYITQVFGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.47, ALogP 2.32, HBA 7, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIKey: PSPSONAYCVHREY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 410.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.46, ALogP 1.24, HBA 5, HBD 1, PSA 100.78, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2
InChIKey: LRXROWLUGYMAAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.66, ALogP 3.59, HBA 7, HBD 1, PSA 96.02, QED 0.6