lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-OMCWFXPWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): COc1ccc(CCNCc2ccc(OC)c(OC)c2OC)cc1
InChIKey: MIOLSXLIHIQKPI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.41, ALogP 3.05, HBA 5, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCc3ccccc32)n1
InChIKey: RTMINKGSRISQQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.37, ALogP 2.47, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1
InChIKey: BFOWTYGBWYCXKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.33, ALogP 4.6, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C=CCOc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: ZLBRIFGXLPPRNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 1.64, HBA 6, HBD 0, PSA 54.38, QED 0.76
Compound (SMILES): O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: UCYKBEMEPBHRTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.54, ALogP 1.69, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WYHAWLKQKQSYOD-CJAUYULYSA-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 401.51, ALogP 3.61, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: YWXZBLBFABJQIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.42, ALogP 2.86, HBA 3, HBD 3, PSA 94.82, QED 0.66
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: CYDHGPBQVOVPNG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.29, ALogP 2.46, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OC
InChIKey: LUXMVGZIXQCNQU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.38, ALogP 2.1, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): CCc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZZBVJFGIFUECFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 3.99, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): Cc1nc2ccc(Br)cc2c(O)c1CN1CCOCC1
InChIKey: PNXHDAJMBUGSAJ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.22, ALogP 2.84, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1nccs1
InChIKey: JZPUWFBJAXZFTR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 321.38, ALogP 2.68, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)c1
InChIKey: UFJPPAGASFRWDR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.67, ALogP 5.33, HBA 3, HBD 1, PSA 18.51, QED 0.5
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C
InChIKey: JGTLZARJZCZXEY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.5, ALogP 4.58, HBA 5, HBD 0, PSA 44.12, QED 0.45
Compound (SMILES): Cc1nccn1-c1ccc(C=O)cc1
InChIKey: DKYJGBSRSBDUAL-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 186.21, ALogP 1.99, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1
InChIKey: BMUWSFTUTHJQBY-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 389.41, ALogP 4.63, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CJIWDQBJEVFAQD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.32, ALogP 0.01, HBA 7, HBD 2, PSA 120, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIKey: YQOUPYBWTAEUAX-ACCUITESSA-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 431.44, ALogP 4.36, HBA 6, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): O=C(C[n+]1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: ZMUFEDAXUIFUSM-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6213 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.3, ALogP 2.92, HBA 3, HBD 0, PSA 64.09, QED 0.32
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OCC
InChIKey: QMEMEKSUEYRLFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.52, ALogP 2.51, HBA 9, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: LDSZMVZOUJLXLX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): O=C1CC(N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: ZNNMGIKBGOPDTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.92, ALogP 4.77, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1C
InChIKey: ZGJHNPQGQCPCAL-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 481.51, ALogP 3.52, HBA 8, HBD 1, PSA 112.02, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(Cl)c(Cl)c1
InChIKey: HLCMJMFCNZHCNG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.26, ALogP 4.02, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCN(C)CC4)c3oc2=O)cc1OC
InChIKey: XLHSZLNURASZBC-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 410.47, ALogP 2.93, HBA 7, HBD 1, PSA 75.38, QED 0.65
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1
InChIKey: DTKMVWZKEUHMRJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.46, ALogP 4.39, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1Cl
InChIKey: VWYPGCJMOWTUAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.87, ALogP 5.12, HBA 5, HBD 3, PSA 79.4, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIKey: XNWZTSGVFCMIDA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.81, ALogP 2.87, HBA 5, HBD 1, PSA 80.12, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C
InChIKey: ATKTXIXYCSAYSV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.21, ALogP 3.64, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1
InChIKey: HZDNRTHRWVGDGI-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 375.17, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: PBKNGGBYJWZYJD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.5, ALogP 5.05, HBA 6, HBD 1, PSA 78.43, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1
InChIKey: XEHCQEAFPAXMLR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 290.38, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1ccccc1
InChIKey: MFRJAJSGHCTEEQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.13, HBA 6, HBD 2, PSA 108.3, QED 0.7
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1F
InChIKey: SBZLLIPZCGKPQO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.29, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RUPJJPLLFSDCPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.29, ALogP 3.85, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3sccn3c2Nc2ccc(C)c(C)c2)cc1
InChIKey: IXRMDTXVAPKUGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O
InChIKey: IOVHUKMKECNXHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.41, ALogP 0.82, HBA 6, HBD 1, PSA 101.37, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1
InChIKey: CYFBYBKDBSTKOG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.21, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: UUJFWVBPVWFWSM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.34, HBA 4, HBD 0, PSA 80.52, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1
InChIKey: DSRPMKKQDHXERE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.55, ALogP 4.11, HBA 8, HBD 1, PSA 103.7, QED 0.39
Compound (SMILES): O=c1oc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-]
InChIKey: DMELURZBMAWHKC-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 274.28, ALogP 2.69, HBA 5, HBD 0, PSA 76.59, QED 0.48
Compound (SMILES): Cc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIKey: HOSULKFPWJLKNM-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.4, ALogP 2.35, HBA 3, HBD 1, PSA 38.27, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2[N+](=O)[O-])n1-c1ccccc1O
InChIKey: GIFOXMIJOPYFEV-YPKPFQOOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.38, ALogP 4.17, HBA 6, HBD 1, PSA 98.26, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BVQNBGIFSSTTAS-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 378.82, ALogP 1.46, HBA 6, HBD 1, PSA 87.64, QED 0.87
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccccc2F)s1
InChIKey: IABGFGCHFSXSMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 3.77, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccccc2Br)c1
InChIKey: KSIILAKFVSXGRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 364.27, ALogP 3.8, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: ORCCIKBWWBFJKS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 426.59, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc2ccccc2o1
InChIKey: ATEVRWCYDAYKHE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CC(C)NCC[C@@H](O)c1cc2ccccc2o1
InChIKey: HTVNMYNZIULXPX-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.31, ALogP 2.85, HBA 3, HBD 2, PSA 45.4, QED 0.83
Compound (SMILES): Cc1nn(C(C)c2nnc(S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIKey: POZPFMJTVHRJFL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.85, ALogP 3.54, HBA 8, HBD 1, PSA 91.67, QED 0.43
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: NQLAPADBSDOVCV-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 433.9, ALogP 3.66, HBA 9, HBD 0, PSA 82.79, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2csc3c2CCCC3)c1
InChIKey: WBOLSASKMZZFLT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.41, ALogP 3.57, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cl.c1ccc2c(NCC3CCCO3)nc(N3CCOCC3)nc2c1
InChIKey: XJOYQBZPAVVQBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 2.06, HBA 6, HBD 1, PSA 59.51, QED 0.93
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c1
InChIKey: REAXVOIUGJEPKA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.52, ALogP 3.24, HBA 4, HBD 2, PSA 87.32, QED 0.7
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(C(=O)O)C1CC=CC21
InChIKey: FQMGHDYQCQVRST-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 2.44, HBA 4, HBD 2, PSA 92.47, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3cc(C(=O)O)oc3C)ccc12
InChIKey: AFKUGLYNSVXIGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.38, ALogP 4.44, HBA 6, HBD 1, PSA 99.11, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: QPMJRHKZEATWSY-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 480.34, ALogP 3.7, HBA 6, HBD 2, PSA 110.57, QED 0.37
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WEAFUVMMNSMLJL-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 497.02, ALogP 4.72, HBA 7, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: YSFJIPPXZLYXMY-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 364.81, ALogP 3.17, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1
InChIKey: LKHBFHAGPLPQJK-VZUCSPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.37, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): Cc1ccc(NC(S)=NNC(C)(C)C)cc1
InChIKey: NZYMPIGYJXJCMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.37, ALogP 3, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1
InChIKey: XJBNAGZFOCCCHZ-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.42, ALogP 2.85, HBA 5, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1
InChIKey: WGICCZGJTWGSLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.49, ALogP 1.89, HBA 7, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): CCN(CC)C(=O)Oc1ccccc1NC(C)=O
InChIKey: KOEQGALKZWAJHG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Cl
InChIKey: HXTYXBPKEOXBGD-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 389.91, ALogP 4.69, HBA 4, HBD 1, PSA 71.95, QED 0.7
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(Cl)c1
InChIKey: SEVYGTXKGDDXHV-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 441.83, ALogP 5.52, HBA 6, HBD 1, PSA 124.61, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: DKONMJKMPGOTHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.31, ALogP 1.3, HBA 7, HBD 1, PSA 115.3, QED 0.83
Compound (SMILES): Cn1cccc1CN=C(S)Nc1ccccc1F
InChIKey: RRJUBLIIBZKSLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.34, ALogP 3.06, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
InChIKey: FATWATXXAJFBMN-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 499.6, ALogP 4.48, HBA 7, HBD 1, PSA 93.26, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCc1ccccc1
InChIKey: CGRORWYCNVUCNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.3, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: DXOUPWUEJHBEGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: AQABNQGRJQHTGF-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 371.4, ALogP 2.69, HBA 6, HBD 1, PSA 110.37, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)n(CC(=O)NCc2ccccc2)c2ccccc21)NCc1ccccc1
InChIKey: BAWAKXHWSZUGTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.49, ALogP 2.44, HBA 5, HBD 2, PSA 85.13, QED 0.45
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccc(F)cc1
InChIKey: VZLCPUUWAPSVCO-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 357.77, ALogP 4.53, HBA 5, HBD 1, PSA 71.08, QED 0.7
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1
InChIKey: GINQQBLQHJBPNW-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 447.49, ALogP 4.81, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)ccc(C)c3C)cc2)nc(C)n1
InChIKey: FIGUFHCEYDMTAQ-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 454.55, ALogP 3.84, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): CCOP(=S)(OCC)SCOC(=O)NCC(=O)OC
InChIKey: GZKGPMVTQWACRK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 1.87, HBA 8, HBD 1, PSA 83.09, QED 0.39
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C)cc1
InChIKey: FVIZXYBQVUAMQL-RPLLCQBOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.6, ALogP 5.79, HBA 4, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl
InChIKey: AGQVXICNAFRYTC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 583.07, ALogP 3.43, HBA 10, HBD 1, PSA 118.89, QED 0.35
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: ZWBAQFXYMXGBEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.78, ALogP 4.57, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c([N+](=O)[O-])c3)C2)cc1
InChIKey: MNXRGJMMOJTRMK-MRXNPFEDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.38, ALogP 4.44, HBA 4, HBD 0, PSA 69.44, QED 0.61
Compound (SMILES): Cl.O=C(OCCN1CCOCC1)c1cccs1
InChIKey: QNOUYQXZNUQCTP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.31, ALogP 1.24, HBA 5, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIKey: FRZIAIPAFVZFID-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 8898 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.35, ALogP 3.29, HBA 9, HBD 1, PSA 151.66, QED 0.46
Compound (SMILES): COc1ccccc1-c1[se]c2ccccc2c1I
InChIKey: CETDGZJLXXDYSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.12
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1
InChIKey: SULPMJJSBUTHBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 15226 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.31, ALogP 1.42, HBA 8, HBD 4, PSA 139.23, QED 0.46