lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
InChIKey: NLUQPONVSRQAAU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 2.92, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): O=C1CC(c2ccc(S(=O)(=O)NC3CC3)cc2)CN1
InChIKey: ATJQHDIOQXTGCP-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 280.35, ALogP 0.73, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: FYUVNCKPPAQUEO-RMUDUWAUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 561.52, ALogP 4.79, HBA 5, HBD 2, PSA 68.17, QED 0.42
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCc2ccccc21
InChIKey: BKYLPUHFQAGDSX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.48, ALogP 4.31, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1
InChIKey: OGOWGIAZWZGNMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.46, ALogP 3.2, HBA 6, HBD 2, PSA 80.03, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: FXMKXPISCBMQLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 5.66, HBA 6, HBD 1, PSA 72.95, QED 0.29
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
InChIKey: ZXVOFYQLYHBRQU-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 403.49, ALogP 3.72, HBA 5, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(S)=NCC(=O)NC2CC2)cc1
InChIKey: VGWSOBTVHXDXEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 2, PSA 57.84, QED 0.45
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
InChIKey: GNFJVBOBKQSUMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.51, ALogP 2.77, HBA 8, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): c1cn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: BPTOHTYWLVJMPK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.48, ALogP 3.75, HBA 8, HBD 1, PSA 73.15, QED 0.53
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccccc2)C1
InChIKey: HYMIGUGXPIMTKG-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 380.53, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: HBPOXXOGWAIDQM-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476, ALogP 4.08, HBA 7, HBD 0, PSA 73.66, QED 0.34
Compound (SMILES): COC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: IKWIGBHXGMUPCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.67, ALogP 3.23, HBA 5, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: LABCXBXQZWMEPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.32, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CN2C(=O)CSc3ncccc32)CC1
InChIKey: LKOLTGILKFYJQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.45, ALogP 1.26, HBA 6, HBD 1, PSA 91.84, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)CC1
InChIKey: NMUCBRLMURKMQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.34, ALogP 1.6, HBA 5, HBD 1, PSA 104.22, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIKey: AZKBUZDJCBEAKJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.69, ALogP 2.84, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): CCCc1ccc(OC(=O)c2cccs2)cc1
InChIKey: HLOUXCNVTAPNCB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.33, ALogP 3.92, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cn1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc2sccc21
InChIKey: LWSCACKGCDGOSH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.43, ALogP 4.22, HBA 4, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1
InChIKey: AVQACDOULFBSTD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.41, ALogP 4.33, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cl.NCCCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: NYLJHEYIUSJREZ-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 284.38, ALogP 3.55, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: FVLSXGNSQKPXJN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.38, ALogP 2.68, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1OC(F)F)C1=C(O)CCCC1=N2
InChIKey: SGDZIKGDRARJJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.39, ALogP 2.9, HBA 7, HBD 1, PSA 85.82, QED 0.85
Compound (SMILES): CC1CCN(CC(O)COC2CCC(C(C)(C)C)CC2)CC1.Cl
InChIKey: OPHUJENUIAFJPF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.51, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C
InChIKey: NRZSRUQWEVGPHR-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 271.32, ALogP 2.39, HBA 5, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): O=C(NCCCNCCCNC(=O)c1ccccn1)c1ccccn1
InChIKey: XVLZUGWCJACEOC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.42, ALogP 1.01, HBA 5, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: YGUUVAWSMIKTRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.37, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: KDXHPVYFTKEVNA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.53, ALogP 3, HBA 6, HBD 2, PSA 118.12, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C=O)c3ccccn23)cc1
InChIKey: RHUYTZHDMFHLFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.36, ALogP 4.11, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): CN1CCN(c2ncnc3c2cnn3C)CC1
InChIKey: UPBVCVUSEFDVOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 232.29, ALogP 0.12, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZYPHBSNVKPTAEJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.44, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(c3cccc(C)c3)C2c2cccnc2)c1
InChIKey: FVAZFFGPGLNAPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CC1=NN(C(S)=Nc2ccccc2)C(c2ccccc2)C1
InChIKey: JTLAUVJRBJMZMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 295.41, ALogP 4.43, HBA 2, HBD 1, PSA 27.96, QED 0.5
Compound (SMILES): Cc1cc(C)c(C)c(/C=C(/C#N)C(N)=S)c1C
InChIKey: DKMNDHCKWPIRJA-SDQBBNPISA-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 244.36, ALogP 3.11, HBA 2, HBD 1, PSA 49.81, QED 0.49
Compound (SMILES): O=C1CC(NN2CCCCC2)C(=O)N1c1ccccc1
InChIKey: YNXDSOMTWYYPKD-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 273.34, ALogP 1.31, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: CELRBTASROEZGV-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.27, ALogP 2.71, HBA 6, HBD 0, PSA 89.19, QED 0.64
Compound (SMILES): CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1cccc(C)c1
InChIKey: QRNDCXDQUZVXJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.88, ALogP 5.35, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: KKAOMRBJGSCKIU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.51, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)c2cc3oc4ccccc4c3n2C)c1OC
InChIKey: TYBPNBDWPCQVPL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.87, HBA 5, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: MQSSSHWRFSJANM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.56, ALogP 5.21, HBA 4, HBD 0, PSA 49.33, QED 0.43
Compound (SMILES): O=[N+]([O-])NC1=NCN(Cc2ccco2)CN1Cc1ccco1
InChIKey: JVPFLGAVHMWNSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.29, ALogP 1.24, HBA 7, HBD 1, PSA 100.29, QED 0.65
Compound (SMILES): CC(=O)C(=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(C)=O
InChIKey: YHTUBTHPDWPSBH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2567.38 nM (pChEMBL 5.590000152587891)
Descriptors: MW 338.29, ALogP 2.84, HBA 6, HBD 1, PSA 76.35, QED 0.52
Compound (SMILES): Cn1ncc2c(NNC(=O)c3ccc(O)cc3)ncnc21
InChIKey: UIEMGMMBRWWJAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.28, ALogP 0.83, HBA 7, HBD 3, PSA 104.96, QED 0.62
Compound (SMILES): Cn1c(S)nnc1CSCc1ccc(Cl)c(Cl)c1
InChIKey: ALHHNXZDQZLLQC-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3934 nM (pChEMBL 5.409999847412109)
Descriptors: MW 320.27, ALogP 3.84, HBA 5, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): N#Cc1cnn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc12
InChIKey: SFHZNXLQPHCDGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.67, ALogP 3.34, HBA 5, HBD 0, PSA 66.87, QED 0.69
Compound (SMILES): Cc1ccc2sc(NC(=O)C3CC3)nc2c1C
InChIKey: PBPGQXFBHXYTTM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.33, ALogP 3.26, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)/C=C\C(=O)O
InChIKey: LOMSYXUALTWXLG-SREVYHEPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.24, ALogP 0.4, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1
InChIKey: NNBNNZJVSASLML-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 458.51, ALogP 4.17, HBA 6, HBD 0, PSA 77.43, QED 0.47
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3cccnc3)C(S)=NCCCN(C)C)cc2c1
InChIKey: WLNSOZBYNABVHJ-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 437.61, ALogP 4.19, HBA 5, HBD 2, PSA 64.85, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: URHUERHYZKGKRZ-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 360.41, ALogP 3.25, HBA 4, HBD 1, PSA 61.65, QED 0.52
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc3c[nH]nc3c2)c1
InChIKey: PMVABHHMKSQZQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): Cc1ccc(Cn2cccc(NS(C)(=O)=O)c2=O)cc1
InChIKey: DOVVBTSVTMFINI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.36, ALogP 1.58, HBA 4, HBD 1, PSA 68.17, QED 0.93
Compound (SMILES): Cc1c(C(=O)O)c(C(=O)O)nc2ccc(N3CCOCC3)cc12
InChIKey: RHWCFHOZEUCHAD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.31, ALogP 1.78, HBA 5, HBD 2, PSA 99.96, QED 0.89
Compound (SMILES): COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3nc2O)c1
InChIKey: PUDZQMWWONWELA-IWIPYMOSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.93, ALogP 5.03, HBA 6, HBD 3, PSA 104.57, QED 0.32
Compound (SMILES): COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: SGUVCSVRYIGLIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.29, ALogP 2.78, HBA 5, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(O)nc2c1
InChIKey: AFHUVGLMRIPVIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.38, ALogP 2.72, HBA 5, HBD 2, PSA 82.89, QED 0.7
Compound (SMILES): O=C(Nc1cc([As](=O)(O)O)ccc1O)c1ccccc1
InChIKey: HLKFPDASZNJDCP-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 337.16
Compound (SMILES): COc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KGPFQDHLTUOKSZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  16820 nM (pChEMBL 4.77400016784668)
Descriptors: MW 298.39, ALogP 3.14, HBA 4, HBD 1, PSA 33.73, QED 0.92
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1OC
InChIKey: AMBKIGWQVYQEBL-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.47, ALogP 3.78, HBA 7, HBD 0, PSA 86.92, QED 0.6
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: JUUWNIIXPHIWON-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.52, ALogP 2.01, HBA 8, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): O=C(/C=C\c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIKey: CCPMJLIQXHEYNU-KHPPLWFESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.27, ALogP 3.25, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2
InChIKey: DTKOJTODGBOFDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.47, ALogP 4.18, HBA 4, HBD 1, PSA 40.75, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(S)n(-c2ccccc2)n1
InChIKey: KZCFKUWUMHYADZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.28, ALogP 1.51, HBA 5, HBD 2, PSA 59.81, QED 0.77
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3
InChIKey: BOHJXZZTIBRQJP-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 468.58, ALogP 3.34, HBA 10, HBD 1, PSA 98.42, QED 0.62
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: DAPUXBOAVYOIFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.28, ALogP 1.04, HBA 7, HBD 1, PSA 100.47, QED 0.83
Compound (SMILES): O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UPENEFXSLFBXIK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.37, ALogP 5.02, HBA 5, HBD 3, PSA 97.92, QED 0.28
Compound (SMILES): CCC(C)C1NC(=S)N(C2CCCCC2)C1=O
InChIKey: WYPRZQPHYPIPDN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.4, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc(-c2nnc(CCC(=O)NCC(C)Oc3cccnc3)o2)s1
InChIKey: BLOWEBNRYNTZBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.45, ALogP 3.02, HBA 7, HBD 1, PSA 90.14, QED 0.65
Compound (SMILES): Nc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIKey: IPWLNROFUPWUKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.38, ALogP 2.62, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): Cn1cccc1/C=C1\SC(Nc2cccc(O)c2)=NC1=O
InChIKey: OWYGVHQQZVAPGO-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 2.81, HBA 5, HBD 2, PSA 66.62, QED 0.84
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccccn2)cs1
InChIKey: DFOFJHSDHDLNCY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.34, ALogP 1.29, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): CC1CN(C(c2ccco2)c2sc3ncnn3c2O)CC(C)O1
InChIKey: LZBPNVJQMWNJMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.4, ALogP 2.29, HBA 8, HBD 1, PSA 76.03, QED 0.79
Compound (SMILES): Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cc(Cl)ccc2o1
InChIKey: DQSILNLTOTXGQK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.92, ALogP 4.42, HBA 6, HBD 1, PSA 72.95, QED 0.64
Compound (SMILES): CCOC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1
InChIKey: CYKPGKUDUKNKBA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.29, ALogP 0.43, HBA 6, HBD 1, PSA 96.42, QED 0.73
Compound (SMILES): O=C1CCCc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncc21
InChIKey: FDYPIFHXCRQMHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 3.91, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1ncnc2ccccc12)c1ccccc1
InChIKey: XAOBNIVASVUCLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.46, ALogP 6.12, HBA 4, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): COC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2
InChIKey: MNZKLHSREDJTKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.46, ALogP 2.22, HBA 7, HBD 1, PSA 94.17, QED 0.77
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)c2cccn2C)cc1
InChIKey: YGQZZOBUUUXSTC-JLHYYAGUSA-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 266.3, ALogP 2.82, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: MULQLVQQSDVAGA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.45, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N(Cc1ccco1)C1CCCCC1
InChIKey: OAGBWYDJOZIIQX-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 405.45, ALogP 4.1, HBA 6, HBD 0, PSA 81.48, QED 0.47
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)CN2CCC(C)CC2)cc1
InChIKey: CPWYFOFHEHWXJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.45, ALogP 3.59, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIKey: APRHXHLLKXAQKH-HNNXBMFYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 499.43, ALogP 5.17, HBA 7, HBD 2, PSA 106.35, QED 0.48
Compound (SMILES): CCn1cc(CNC(=O)c2cc(COc3ccc(F)cc3F)on2)cn1
InChIKey: UQKAJKNURNBIIE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 362.34, ALogP 2.68, HBA 6, HBD 1, PSA 82.18, QED 0.7
Compound (SMILES): O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(Cl)cc1Cl
InChIKey: LMVFOVNTCFKIKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.69, ALogP 5.05, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): CCOc1ccccc1N=C(S)Nc1ncccc1C
InChIKey: SJIJWGNUPUGTPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.39, ALogP 3.82, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccco1
InChIKey: JXOPRANFSXQNNB-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 304.31, ALogP 3.24, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): O=C(CCl)Nc1cc2[nH]c(O)nc2cc1Br
InChIKey: BQSDSPUTOOCJPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.53, ALogP 2.21, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): CN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1
InChIKey: RBXUGGQLYATKSV-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 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(OC)cc2s1.Cl
InChIKey: VKNJPLNFAQNPAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.6, ALogP 5.46, HBA 6, HBD 0, PSA 54.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIKey: ZVMREXLJGLBENK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.42, ALogP 3.2, HBA 4, HBD 2, PSA 62.83, QED 0.89
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NGRYFJUARYBAHQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.54, ALogP 4.9, HBA 5, HBD 0, PSA 58.81, QED 0.42
Compound (SMILES): Cc1c(CCC(=O)O)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: BNGLUFUDMHHURB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.3, ALogP 2.39, HBA 5, HBD 2, PSA 98.62, QED 0.77
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccccc1Cl
InChIKey: NAGDLJSEKDTIIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.86, ALogP 4.43, HBA 6, HBD 2, PSA 105.36, QED 0.46