lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: HNNYBCWPPFWRDU-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 298.43, ALogP 2.37, HBA 4, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: HOTRLNBWDGTXOO-JLHYYAGUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.87, ALogP 3.33, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): O=C1/C(=C\c2cc(Br)cc(Br)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ZBQFVRZXQSTNQR-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.22, ALogP 5.32, HBA 4, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CCCNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1ccc(C#N)cc1
InChIKey: ZZBZJGPJBYDTFQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.3, ALogP 3.19, HBA 3, HBD 2, PSA 81.99, QED 0.73
Compound (SMILES): O=C(c1ccc(OCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: ZPMKITQMVJTONO-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 366.46, ALogP 3.21, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CC(C)CCNCC(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: QWMPKMZHNITILL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.44, ALogP 3.53, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: JFZSNQORJMPSMV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O
InChIKey: VDHJTMVBLWKHNP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 535.02, ALogP 2.55, HBA 6, HBD 2, PSA 125.12, QED 0.5
Compound (SMILES): CNC(C)Cc1ccc(OC)cc1
InChIKey: UGFMBZYKVQSQFX-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 179.26, ALogP 1.85, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): C/C(Cl)=C/Cc1c(C)nc2ccc(C)cc2c1O
InChIKey: STNBGAZIVJCZKY-YHYXMXQVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.75, ALogP 4.24, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): O=C(O)c1c(-n2cccc2)sc2c1CCCC2
InChIKey: PQZRKVPZZLXACN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 247.32, ALogP 3.12, HBA 3, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: CPJMTUWDOHXMML-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.42, ALogP 1.45, HBA 6, HBD 3, PSA 144.66, QED 0.6
Compound (SMILES): N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2nccs2)c1=O
InChIKey: UQIGCJCBICLMIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.32, ALogP 2.24, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC(O)c3ccccc3)c12
InChIKey: KMTVBUYOUZKJCP-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 395.46, ALogP 3.28, HBA 5, HBD 2, PSA 88.77, QED 0.6
Compound (SMILES): O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1ccc(Cl)c(Cl)c1
InChIKey: JVSVMIMKUHRUSU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.29, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.62
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: MLSSEIYJTVDKTK-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 234.25, ALogP 2.55, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CSC1=NCCN1C(=O)Cc1cccc2ccccc12
InChIKey: GDPOUYRQYHUWBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 2.94, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)c1
InChIKey: PVDPSJWZLMLPRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.4, ALogP 3.63, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCc2ccccc21
InChIKey: VEOTWIPGNJIFSF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): C(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: KLZOZBKQNAFRLG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.42, ALogP 4.85, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1
InChIKey: LQUVRFROEHBYON-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.56, ALogP 1.04, HBA 9, HBD 1, PSA 123.49, QED 0.42
Compound (SMILES): O=C1/C(=C\c2ccsc2)N2CCC1CC2
InChIKey: YXFBTPRFLODMDF-YRNVUSSQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.31, ALogP 2.38, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(O)Cc1csc(-c2ccc(F)cc2)n1
InChIKey: QOJQFOYPWWTPCA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 237.25, ALogP 2.58, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): COc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BYWUJRKZXJZLPA-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 513.63, ALogP 6.49, HBA 6, HBD 0, PSA 61.14, QED 0.24
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cccc2cccnc12
InChIKey: GOTXRAMMOJVODY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.28, ALogP 4.69, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIKey: IXNMBHISYAXMQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.39, ALogP 3.43, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: MAEATQADVIKMSJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.57, ALogP 4.04, HBA 7, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1
InChIKey: DPYBMYPPKKJNDE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 6101.82 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.41, ALogP -0.81, HBA 10, HBD 2, PSA 142.49, QED 0.48
Compound (SMILES): O=C(COc1ncnc2sccc12)Nc1ccc(F)cc1F
InChIKey: JVZLUNHUTPYBJB-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 321.31, ALogP 2.99, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCCCCCSc1cc(C)nc2ncnn12
InChIKey: KRIUQPYVPZBPAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.37, ALogP 3.11, HBA 5, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: KVIDPPSHOHBRAO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.42, ALogP 3.35, HBA 6, HBD 3, PSA 155.71, QED 0.37
Compound (SMILES): CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)N1
InChIKey: MZDWKTUOMIQWKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.4, ALogP 3.39, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: ZKTYTEORWLGWQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.89, ALogP 5.14, HBA 5, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1
InChIKey: MJYPPRVDUYAKOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.55, ALogP 4.84, HBA 5, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC
InChIKey: XAKPVKZMNORCAP-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 471.54, ALogP 5.79, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): CCc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1
InChIKey: QOADQUZEFFQWBI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425, ALogP 5.74, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1
InChIKey: QFWUXDNQFJNPKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.21, ALogP 1.85, HBA 7, HBD 2, PSA 140.55, QED 0.63
Compound (SMILES): CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZIAQUZTXXUBYCT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 498.63, ALogP 3.35, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1
InChIKey: PQBFLLCGQSLIAY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 2.9, HBA 5, HBD 0, PSA 65.07, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]nc2ccccc12
InChIKey: YLKPTYMNELPKOL-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 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 190.2, ALogP 1.74, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1)C(=O)NCCCn1ccnc1
InChIKey: GEMXUXXEQCLENO-DIBXZPPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.62, ALogP 5.43, HBA 7, HBD 1, PSA 97.76, QED 0.14
Compound (SMILES): CN1CCN(CCCN(Cc2ccco2)C(S)=Nc2ccc(Cl)cc2)CC1
InChIKey: VIDBSZDPCHAWCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.98, ALogP 3.99, HBA 4, HBD 1, PSA 35.22, QED 0.43
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: JWLWBSNURJXSNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.58, ALogP 3.29, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VIINMUUEYGBVJQ-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 365.37, ALogP 2.03, HBA 6, HBD 1, PSA 118.85, QED 0.62
Compound (SMILES): Fc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIKey: XFJZFWLWIYOYKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 2.65, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): O=C(c1cccs1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RMQNGZJYEBBZMY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.82, ALogP 3.36, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1
InChIKey: ROISUDUWOBOMLA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.42, ALogP 3.28, HBA 6, HBD 1, PSA 77, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(C(S)=NCCc3ccccc3)CC2)c1
InChIKey: VAIJTZCAWOLCST-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 355.51, ALogP 3.35, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1O
InChIKey: VKWUUXGXNAKUIZ-DNKAYRMDSA-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 408.46, ALogP 1.8, HBA 8, HBD 2, PSA 132.48, QED 0.73
Compound (SMILES): COCC1CCN(Cc2nc(-c3cccs3)no2)C1
InChIKey: WVYAQXZPLIQQEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.37, ALogP 2.27, HBA 6, HBD 0, PSA 51.39, QED 0.84
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-SEXHJYIHSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1
InChIKey: DPKBNKLEMZFHOS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.45, ALogP 3.35, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1
InChIKey: HXIPXXZEKJVQMF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.5, ALogP 3.29, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1
InChIKey: OQYYEHSNRXQLDB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 381.48, ALogP 3.05, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c(C)c1
InChIKey: DDALGAKVBMXHDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.58, ALogP 4.24, HBA 7, HBD 1, PSA 108.93, QED 0.39
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3C)o2)c([N+](=O)[O-])c1
InChIKey: GILBDTOXOUMCFV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.4, ALogP 4.21, HBA 7, HBD 1, PSA 112.43, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NCc2cccs2)cs1
InChIKey: UBXWIJVNYCEUGS-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 237.35, ALogP 3.05, HBA 3, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOC(=O)c1sc2c(c1C)c(=O)c(C(=O)OCC)cn2CC
InChIKey: LBNIONXZNRDQCF-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 337.4, ALogP 2.74, HBA 7, HBD 0, PSA 74.6, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1)O2
InChIKey: IIROHAHLTGYHGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1
InChIKey: ZHINOXAOSFONJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 2.05, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CCc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1
InChIKey: MAKMMGWLCYRFCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.54, ALogP 3.97, HBA 3, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): CCc1ccc(CNCc2c(C(=O)O)n(Cc3cccc(F)c3)c3cc(OC)ccc23)cc1
InChIKey: NILDRWVGSNPUFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.52, ALogP 5.39, HBA 4, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc1ccccc1
InChIKey: VUSHRGIBKOFOAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.58, ALogP 4.4, HBA 5, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): CC1(C)N=C(c2ccc(Cl)cc2)C(=O)N1
InChIKey: RHNCAHPBAKEEPE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.68, ALogP 2, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc(O)c(Cl)cc12
InChIKey: RAXNGZMLLUDZAC-KGLIPLIRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.88, ALogP 2.81, HBA 6, HBD 1, PSA 92.75, QED 0.62
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: WFUUCQSSCJSJDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 3.52, HBA 6, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): COCC(O)CSc1c([N+](=O)[O-])nc(C)n1Cc1ccc(OC)c([N+](=O)[O-])c1
InChIKey: YXOKNBXJOFBQLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.42, ALogP 2.16, HBA 10, HBD 1, PSA 142.79, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2
InChIKey: RGLOQDFUVMSPNB-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 445.52, ALogP 4.74, HBA 5, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])c2c1C(N1CCCCC1)C(C)(C)O2
InChIKey: FQRSRRCCNFUWDY-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 290.36, ALogP 3.6, HBA 4, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cccc(O)c2OC)cc1O
InChIKey: VZMSCIKIANDZNI-OAMUUVBCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1
InChIKey: LIEUJQSFQRGXRZ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.51, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.55
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: YTYAAHOPRAVKJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.84, ALogP 4.27, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): C=CCn1cnc2scc(-c3ccccc3)c2c1=O
InChIKey: BYVWXIIHUHVAMW-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 268.34, ALogP 3.31, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1nc(SCC(N)=O)nc(O)c1Cc1ccc(OC(C)C)cc1
InChIKey: DFKGJDSZWYTHDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 2.45, HBA 6, HBD 2, PSA 98.33, QED 0.59
Compound (SMILES): CCN(CCCNc1[nH]cnc2ncnc1-2)c1cccc(C)c1
InChIKey: JVTCKOKKQHNTRM-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 310.41, ALogP 2.94, HBA 5, HBD 2, PSA 69.73, QED 0.66
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)COc2cccc(C)c2)cc1
InChIKey: IHZJACYAPIVPKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.47, ALogP 4.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: QVOKVJTUSJFRQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 5.19, HBA 4, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): CCc1ccc(NC2=NC(=O)CC(C(=O)Nc3ccc(OC)cc3)S2)cc1
InChIKey: HFKMLDQGTZTFSU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.47, ALogP 3.7, HBA 5, HBD 2, PSA 79.79, QED 0.82
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12
InChIKey: UKDIWPNEKIJPMR-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 314.82, ALogP 2.81, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1C
InChIKey: IPSCQGITTLBKGN-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 346.39, ALogP 2.67, HBA 6, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): CC1(C)CC(NS(=O)(=O)c2ccc(F)cc2)CC(C)(C)N1
InChIKey: USVMHFMJFLWQMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 2.41, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CCCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIKey: QOZDRNWTEGOGFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.32, ALogP 2.85, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIKey: GZXYRBWTHYCIJA-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 450.33, ALogP 4.5, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): Cc1ccc(N=C(S)NNC(=O)c2ccccc2O)c(C)c1
InChIKey: GDECUEKBKQJNIF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.4, ALogP 2.86, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: LLBGMZIOZAQXCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NOVLTWIABQSLBK-SFHVURJKSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.41, ALogP 2.35, HBA 3, HBD 2, PSA 72.88, QED 0.85
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCO
InChIKey: LJNCPKZERVDNSE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.7, ALogP 2.16, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): O=C(CSc1ccc(F)cc1)NCCc1ccc(Cl)cc1
InChIKey: UVNDOBMHBUQFAI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.82, ALogP 3.93, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2CCO)c(C)c1
InChIKey: UCRJMBGBBNRCKY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.38, ALogP 2.01, HBA 3, HBD 2, PSA 52.57, QED 0.88