lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nc(-c3nonc3N)no2)c1
InChIKey: HOWLLWMFFGONRI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.33, ALogP 2.71, HBA 8, HBD 1, PSA 113.09, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
InChIKey: MXSBMTRMDLRBKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 4.61, HBA 7, HBD 1, PSA 72.95, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3ccccc3C)c2=O)c1
InChIKey: QJNDVXSEZYGIJG-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 471.54, ALogP 4.32, HBA 7, HBD 1, PSA 82.33, QED 0.41
Compound (SMILES): Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1
InChIKey: ICSCZXJMZHSRIO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.45, ALogP 3.89, HBA 8, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)n1
InChIKey: PHFRDVRIYGMOQT-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 333.48, ALogP 5.02, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIKey: FGVBGJFCAVCNHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.47, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)cc1OC
InChIKey: ZZTNJUVEBLCGBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.49, ALogP 4.14, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): CC(C)n1c(C(O)c2ccccc2)nc2ccccc21
InChIKey: CCGMKVCKAXTOGX-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 266.34, ALogP 3.7, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): Cc1cccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)c1
InChIKey: KPZGTLUVMFUIMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 4.61, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2)CC(C)O1
InChIKey: HMHFMQRBPQYTAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.34, ALogP 1.48, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1
InChIKey: XHROHCATXCVVOE-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 434.52, ALogP 4.82, HBA 5, HBD 1, PSA 72.43, QED 0.43
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1cccc(Cl)c1
InChIKey: VTLVBTWMYMLOMN-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 426.93, ALogP 3.56, HBA 6, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: UIDQESYYYAIPLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.55, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: YNALLZIKYAXONY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.31, ALogP 1.59, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O
InChIKey: HVSVXVQGZISDNY-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 462.57, ALogP 2.47, HBA 8, HBD 2, PSA 119.65, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc1
InChIKey: NFSCDWFFXDMHNT-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.47, ALogP 2.38, HBA 7, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): CN(C)c1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGCKGYUFBBLHEK-FXSWLTOZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.96, ALogP 5.3, HBA 5, HBD 0, PSA 66.69, QED 0.29
Compound (SMILES): CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: JNAMVNIZPNRCSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.56, ALogP 5.38, HBA 9, HBD 0, PSA 91.75, QED 0.28
Compound (SMILES): COc1ccccc1CN1CCC2(CCNCC2)CC1
InChIKey: CSUOZSGAJXDLJJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.41, ALogP 2.66, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1
InChIKey: BHDMMFLTFBDZPF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.93, ALogP 3.4, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Clc1ccc(CSc2nncn3c2cc2occc23)cc1
InChIKey: NGSZEVJVUMDGGN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12
InChIKey: LOXSYBVUVSVMSP-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 371.26, ALogP 4.21, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21
InChIKey: LPHZQKMYLPRSMD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.34, ALogP 4.5, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)ON=C(N)c1ccc(-c2csnn2)cc1
InChIKey: QWZWXSSZKBNZBE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.38, ALogP 2.41, HBA 6, HBD 1, PSA 90.46, QED 0.41
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: QWRCDVRBYSQHBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.57, ALogP 5.1, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1C
InChIKey: ICRKTTFLZLZHRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.45, ALogP 6.58, HBA 5, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1
InChIKey: DTPDDQVDXNRODJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.36, ALogP 2.91, HBA 7, HBD 1, PSA 96.53, QED 0.72
Compound (SMILES): CCN(Cc1ccncc1)Cc1nc(CC2CC2)no1
InChIKey: OLXWTXSUQNZZTD-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 272.35, ALogP 2.44, HBA 5, HBD 0, PSA 55.05, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(C(=O)NC3CCCC3)c3ccccc3n2)c(C)c1
InChIKey: XYGBMKOTCFPFTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.47, ALogP 5.27, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=N)N2O1
InChIKey: ZOQMXKZAELZTFZ-FMVWKBIMSA-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 353.77, ALogP 4.05, HBA 4, HBD 1, PSA 78.89, QED 0.83
Compound (SMILES): CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O
InChIKey: XPCNPNMAMZQASS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.35, ALogP 5.08, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12
InChIKey: XWIBJZAZVONZEX-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 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: JAKIQZOWOUTGNC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.94
Compound (SMILES): COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1
InChIKey: CBUZAPHIURLGAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.26, ALogP 1.35, HBA 5, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCC2)CCC3
InChIKey: DMPRWZNQWGPBQH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.31, ALogP 1.89, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: GKJHGBONYLRWJC-HXUWFJFHSA-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 353.42, ALogP 3.44, HBA 3, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): COCCCN=C(S)NCCNc1nc2cc(C)c(C)cc2cc1C#N
InChIKey: BQPKMIKTDWOKEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.51, ALogP 3.05, HBA 5, HBD 3, PSA 82.33, QED 0.29
Compound (SMILES): O=C(COc1ccccc1)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MPMRJOUOYIWLEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.95, ALogP 4.11, HBA 5, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIKey: SSOOSECFKIBWPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.59, ALogP 5.12, HBA 9, HBD 1, PSA 102.33, QED 0.27
Compound (SMILES): COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc(OC)c1OC
InChIKey: FMWPPHFIRFPCNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.52, ALogP 2.04, HBA 10, HBD 1, PSA 142.32, QED 0.48
Compound (SMILES): Cc1c(Cl)c(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: WXJFBOCHVBPNTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 534.96, ALogP 0.84, HBA 11, HBD 2, PSA 148.13, QED 0.37
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: JHHIMPJKOJZZQN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 1.46, HBA 8, HBD 0, PSA 83.94, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1
InChIKey: DFDFJKHZEXROIV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.85, ALogP 4.64, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: GNQBFAVTFJWWRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.28, ALogP 3.42, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): CC(C)(C)Nc1nc(NN)nc(NC(C)(C)C)n1
InChIKey: YWVAFGKAVNYSSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.35, ALogP 1.58, HBA 7, HBD 4, PSA 100.78, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)o1
InChIKey: ISRQYFYSTSQAMW-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 308.79, ALogP 3.57, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2CC2CCCCC2)cc(OC)c1OC
InChIKey: GNQUKMCFENZVFS-SFHVURJKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 406.59, ALogP 4.59, HBA 5, HBD 1, PSA 43.29, QED 0.61
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2CC2CCCCC2)cc(OC)c1OC
InChIKey: GNQUKMCFENZVFS-SFHVURJKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 406.59, ALogP 4.59, HBA 5, HBD 1, PSA 43.29, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C1C(c2ccccc2)=NN=C(C(C)C)N1O
InChIKey: UPVANIXFMGVBAR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 346.43, ALogP 4.68, HBA 4, HBD 2, PSA 63.98, QED 0.72
Compound (SMILES): CCCn1cnc2c(S)nc(N)nc21
InChIKey: FNLDZYSLFKUVPO-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 209.28, ALogP 1.11, HBA 6, HBD 2, PSA 69.62, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)cc(C)c1C#N
InChIKey: ZGGPHJFSKBYSSY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.94, HBA 7, HBD 0, PSA 92.94, QED 0.43
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: PWZLQVDYVCVTCP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.46, ALogP 3.67, HBA 4, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1
InChIKey: KGJUEERRNZQJLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.52, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIKey: YJDBMFFLQVBFGK-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 478.51, ALogP 2.82, HBA 7, HBD 2, PSA 123, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5C#N)cc34)c2c1
InChIKey: UNUQJGDVJMRMAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CC(=O)C1CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3C(O)C[C@@]12C
InChIKey: GZENKSODFLBBHQ-GEAQPVKKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: LLSHJODGGFNVJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 1.94, HBA 7, HBD 3, PSA 144.55, QED 0.5
Compound (SMILES): CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIKey: DCNVMDHMCDHTGU-RRHLHDAOSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.4, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N
InChIKey: SWMNSABUWYKPAU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.41, ALogP 3.49, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1cccc2ccccc12
InChIKey: KVUSUZUUGHCWEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.39, ALogP 4.57, HBA 4, HBD 1, PSA 59.3, QED 0.55
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCc2ccccc21
InChIKey: HTRUZSTXHHAFMA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: DILRWRGHNOFPNG-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 384.25, ALogP 2.63, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1Cl
InChIKey: JHDJWPPWAWSHGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.91, ALogP 1.9, HBA 8, HBD 3, PSA 141.95, QED 0.62
Compound (SMILES): CSc1nc(Oc2ccc3ccccc3c2)c2sccc2n1
InChIKey: RQHGHXYLEDARBP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.43, ALogP 5.36, HBA 5, HBD 0, PSA 35.01, QED 0.38
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: UQPDOVJIZTWALY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.13, ALogP 1.82, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIKey: BDOYXDAAMLHNJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 591.66, ALogP 3.03, HBA 9, HBD 3, PSA 168.41, QED 0.27
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIKey: BKWADWSUHRLCSF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.55, ALogP 5.26, HBA 8, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIKey: ACRIENBXIIVXCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.96, ALogP 2.5, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: PUUSERNCIDZBSW-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 502.57, ALogP 4.68, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.Cl
InChIKey: VCLQGBDYJSBCHS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.64, ALogP 4.69, HBA 6, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: UEBIRPFOIZUUNF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 451.94, ALogP 5.33, HBA 5, HBD 0, PSA 75.77, QED 0.39
Compound (SMILES): C(=C/c1ccco1)\C1=NN(c2ccccc2)C(c2ccco2)C1
InChIKey: VLTZONYFQFOYOS-ZHACJKMWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 4.89, HBA 4, HBD 0, PSA 41.88, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: XHGNKAUDCTXPRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.51, ALogP 3.79, HBA 7, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIKey: UKTLZOJDASYTOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.58, ALogP 3.66, HBA 9, HBD 2, PSA 165.44, QED 0.27
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Cl)cc3)nc2n1
InChIKey: YJLFPZVMANUJND-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 406.87, ALogP 5.18, HBA 6, HBD 1, PSA 60.68, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3
InChIKey: BWKJTRCPBASRJS-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 257.29, ALogP 2.25, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: YLKFQKPLNMHTFX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.45, ALogP 2.37, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c1C2
InChIKey: XWIULPGVWZXLAX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 538.55, ALogP 5.79, HBA 7, HBD 2, PSA 97.23, QED 0.21
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIKey: AHHPDCUWINYMDS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.44, ALogP 2.97, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O
InChIKey: OENCJIAWGLCCKK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.28, ALogP 2.35, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCCOc1ccccc1
InChIKey: XIIOWPZJOSVGIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.41, ALogP 4.08, HBA 5, HBD 1, PSA 67.64, QED 0.47
Compound (SMILES): COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YADZNPUZZUEAOK-BOPFTXTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.34, HBA 4, HBD 0, PSA 67.16, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SFRAROVBRVKZJH-RGVLZGJSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HIMDHZZBZJUWNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.35, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)c1
InChIKey: PUNCPSWOZYMXMD-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 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 321.43, ALogP 3.89, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: JTKBDFHJBRBLSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.94, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: MSNZNRJVSMMQIV-VWLOTQADSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 561.53, ALogP 6.87, HBA 5, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o1
InChIKey: UBABOSHNJXQEGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.28, ALogP 3.69, HBA 3, HBD 1, PSA 51.47, QED 0.79