lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1C(=O)NNC1c1ccccc1)c1ccc(F)cc1
InChIKey: NNIAGAWEDMNQRC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.31, ALogP 1.3, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): CC(C)(C)Sc1ccc2nc3c(n2c1)CCCC3.Cl
InChIKey: DRYPHPITSGGPRV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.41, ALogP 4.1, HBA 3, HBD 0, PSA 17.3, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HMNUBSRKWSGBER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.88, ALogP 5.84, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC
InChIKey: WHUPKHRAIQFTMT-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 459.52, ALogP 2.63, HBA 7, HBD 1, PSA 117.96, QED 0.64
Compound (SMILES): COc1cc(NC(S)=NCc2ccco2)cc(OC)c1OC
InChIKey: NPXBJMOOTXZHCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 3.2, HBA 5, HBD 2, PSA 65.22, QED 0.49
Compound (SMILES): Nc1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIKey: ZORXWKXPKMLMLT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 213.26, ALogP 1.44, HBA 2, HBD 1, PSA 46.97, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: XGCHIJHRKMTYLA-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 301.43, ALogP 3.8, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=c1cnc2ccccc2n1CC1CCCCC1
InChIKey: BVJLIYSEVRBUFJ-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 242.32, ALogP 2.98, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC
InChIKey: KOXZIHIPXWTBIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.58, ALogP 2.91, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1
InChIKey: PWONHYLJDVKAEF-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 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): Fc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2
InChIKey: GHOXGHPAULYOQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.34, ALogP 2.82, HBA 7, HBD 0, PSA 62.06, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)cc1
InChIKey: HOABBUBVWAWCPH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.59, ALogP 2.54, HBA 6, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1
InChIKey: MHLGAQKLZGZAMX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.64, HBA 7, HBD 0, PSA 69.11, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: SQYYJVWHHJKTSQ-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 260.25, ALogP 2.43, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N
InChIKey: CQYOTMSWCKDYTD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.7, ALogP 2.28, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)o1
InChIKey: NYRXGEWPUGAWCK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.35, ALogP 3.68, HBA 6, HBD 0, PSA 78.88, QED 0.53
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: SPQWIKYHTAKAOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.48, ALogP 3.68, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): S=C(Nc1ccc2c[nH]nc2c1)Nc1ccc(Cl)cc1Cl
InChIKey: DRORPJHUSREEOR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.24, ALogP 4.68, HBA 2, HBD 3, PSA 52.74, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: GAORCKHGIUCXGE-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 422.53, ALogP 2.36, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(Br)c2)nc1
InChIKey: HDKLUNNBNMCHAG-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 292.14, ALogP 2.8, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O
InChIKey: VQSJDEUTPVXPOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.39, ALogP 2.74, HBA 8, HBD 0, PSA 90.88, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccon2)c([N+](=O)[O-])c1
InChIKey: USDVBCAOIYHVBZ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 277.24, ALogP 1.91, HBA 6, HBD 1, PSA 107.5, QED 0.66
Compound (SMILES): Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)ccc1=O
InChIKey: DEBIKDMNMPJXLC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.26, ALogP 0.91, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): COc1cccc(CN2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1
InChIKey: FDHUJJJYWOWHQI-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 427.46, ALogP 3.21, HBA 6, HBD 1, PSA 105.65, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: WETBZWVTECBICQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.98, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: GQRMOQUQVGGAFT-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 297.32, ALogP 1.68, HBA 6, HBD 2, PSA 98.97, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2O)c1
InChIKey: MDOLUNIFQDWRTD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIKey: KCMRQRBEYMBAAY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 3.91, HBA 4, HBD 2, PSA 72.28, QED 0.55
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZMWMBBFDNBSVLM-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 469.5, ALogP 3.64, HBA 6, HBD 0, PSA 92.95, QED 0.41
Compound (SMILES): COc1c2ccccc2nc2ccccc12
InChIKey: ZHBWKWDAMIJZPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 3.4, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: RIVHJDXARDMVBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1
InChIKey: NCKGELNPDWILLM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5456 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.5, ALogP 3.91, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccncc3)cc2)c1C
InChIKey: KGCFJXZHRBCKRK-FMIVXFBMSA-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 398.44, ALogP 3.3, HBA 7, HBD 2, PSA 114.19, QED 0.46
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
InChIKey: ZTVIKZXZYLEVOL-IXXDHKBRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 275.35, ALogP 1.89, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIKey: KYDZLBFHMXLHEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.62, ALogP 4.74, HBA 5, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1
InChIKey: SXZDIMQCNHXDIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.18, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: DUXNVONEZBLCAU-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 42430 nM (pChEMBL 4.369999885559082)
Descriptors: MW 336.34, ALogP 3.65, HBA 5, HBD 0, PSA 73.58, QED 0.31
Compound (SMILES): Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: AYVZITNXOMISQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.93, ALogP 3.56, HBA 8, HBD 1, PSA 94.94, QED 0.45
Compound (SMILES): COc1ccccc1OCC(O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21.Cl
InChIKey: NJPHIHDNVLWHKY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 3.42, HBA 6, HBD 2, PSA 72.4, QED 0.47
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccccc1
InChIKey: KTJZOKJJOYMVPV-VAWYXSNFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 223.28, ALogP 3.5, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CSC1=O
InChIKey: DDDRXSXZTABFRN-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.75, ALogP 1.98, HBA 5, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIKey: HHHPYTHYAAQJDO-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 496.64, ALogP 4.86, HBA 9, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(c2ccccc2F)CC1
InChIKey: XZRIFKDDJMVUON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.47, ALogP 3.54, HBA 5, HBD 0, PSA 62.47, QED 0.79
Compound (SMILES): OCCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCc1ccco1
InChIKey: IIHCIJLSQNYLDB-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 415.47, ALogP 2.93, HBA 7, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)O)n1
InChIKey: PWRXMDIWLVSXSY-LICLKQGHSA-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 411.44, ALogP 3.61, HBA 6, HBD 3, PSA 125.4, QED 0.38
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1cc(OC)ccc1OC
InChIKey: NSWRGIUNOQYJDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.49, ALogP 3.67, HBA 4, HBD 1, PSA 46.09, QED 0.83
Compound (SMILES): CNc1nnc(CSc2nc(C)cc(C)n2)s1
InChIKey: WDVXWLPCQQHNMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.38, ALogP 2.28, HBA 7, HBD 1, PSA 63.59, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2n1
InChIKey: LAEOHMYBGLDAPX-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 497.58, ALogP 4.18, HBA 9, HBD 1, PSA 103.14, QED 0.25
Compound (SMILES): CC(C)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: RZXMZNWFVSWDJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 3.07, HBA 3, HBD 0, PSA 39.44, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N2C(C)CCCC2C)no1
InChIKey: KNUSTMSNVGBGPV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 373, 439 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.29, ALogP 2.39, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1
InChIKey: UJCHLWQIQBYYAO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.42, ALogP 4.16, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: RBBWCVQDXDFISW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 320.39, ALogP 3.95, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CCn1c(SC)nnc1-c1c[nH]c2ccccc12
InChIKey: CSZXTMBAZVLRTD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.35, ALogP 3.17, HBA 4, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C
InChIKey: PYMCUMWHDZULCD-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.41, ALogP 4.09, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CCCc1ccc(C(=O)NNc2ccccc2F)cc1
InChIKey: GDLYEXBIXMIQRG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.32, ALogP 3.54, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Oc1c2c(nc3c(-c4ccc(Cl)cc4)cnn13)CCC2
InChIKey: DWLYIFITHZCQCL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1ccccc1N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIKey: VMDPGANFCLTPIQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.91, ALogP 4.71, HBA 4, HBD 1, PSA 67.76, QED 0.49
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: ZDSBVGNINXQGCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.25, ALogP 3.11, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): CCCOCc1ccc(O)c2ncccc12
InChIKey: DQZHKQYVEGZFRE-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 217.27, ALogP 2.87, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)cc1OC
InChIKey: LJWOEFKJFOHZIQ-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 409.44, ALogP 4.75, HBA 6, HBD 1, PSA 87, QED 0.67
Compound (SMILES): COC(=O)[C@H]1C(OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21
InChIKey: QEVHRUUCFGRFIF-BFKOAQFPSA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NCCC(C)C)c(=O)c2cc1OC
InChIKey: NPXXTDGGVUKZGE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.41, ALogP 1.26, HBA 6, HBD 2, PSA 102.42, QED 0.74
Compound (SMILES): CC(=O)Nc1ccccc1C=C1c2ccccc2-c2ccccc21
InChIKey: APEYSGYXVOGZJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 5.21, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2cccc(F)c2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: KABDPCWQXYWDRZ-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.38, ALogP 3.85, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1
InChIKey: JSIJJODNABETAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.45, ALogP 4.92, HBA 7, HBD 0, PSA 70.27, QED 0.46
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QHDSBEUBQSJMMX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 51940 nM (pChEMBL 4.28000020980835)
Descriptors: MW 370.52, ALogP 2.53, HBA 5, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: RJIDYYJEKNRKAY-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 431.44, ALogP 3.03, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCN1CN=C(S)N(C(C)c2ccccc2)C1
InChIKey: OHZVZCBIKHMPBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.38, ALogP 2.59, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): O=C(Cn1cn[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: FSLXNQCTUZTOPJ-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.34, ALogP 1.75, HBA 8, HBD 0, PSA 142.12, QED 0.24
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1
InChIKey: BIDSSJIKAQSCCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.42, ALogP 3.16, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N(C)c3ccc(F)cc3)c1CO2
InChIKey: HKYBQAYURUTTHQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.34, ALogP 3.96, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1
InChIKey: ISAJEGOVYUQJIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.51, ALogP 1.92, HBA 8, HBD 2, PSA 119.09, QED 0.59
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GOAVVQBMTILWDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.88, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC.O=C(O)C(=O)O
InChIKey: QXTAMJTZZCIRAF-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 334.46, ALogP 2.78, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIKey: WXIITVMMXUUBJN-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.47, ALogP 1.46, HBA 7, HBD 3, PSA 121.64, QED 0.64
Compound (SMILES): O=C(COc1ccccc1)NCc1ccccc1
InChIKey: WPNWGIALOINNCO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PEPIPQQWFDMYDN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.37, ALogP 3.6, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)cn12
InChIKey: KUHLDIAZMOZANS-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 361.83, ALogP 5.22, HBA 3, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CCCCC(C(=O)OCC)C(N)Cc1ccc(F)cc1.Cl
InChIKey: YCABNIPSEURNBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.37, ALogP 3.07, HBA 3, HBD 1, PSA 52.32, QED 0.75
Compound (SMILES): COc1ccc(CN2CCn3ncc(C(=O)Nc4ccccc4)c3C2=O)cc1
InChIKey: IJHCMRDPLFBMPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 2.8, HBA 5, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1
InChIKey: TWBVMOQTLIEEFC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4712.93 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.25, ALogP 0.15, HBA 6, HBD 2, PSA 132.13, QED 0.58
Compound (SMILES): CC1C(O)CC2C(C(=O)O)=CO[C@@H](O[C@H]3OC(CO)C(O)C(O)C3O)C21
InChIKey: JNNGEAWILNVFFD-LGGNITMTSA-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 376.36, ALogP -2.24, HBA 9, HBD 6, PSA 166.14, QED 0.32
Compound (SMILES): Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12
InChIKey: RWRWRNYXEIXRAR-UHFFFAOYSA-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 confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 3.81, HBA 4, HBD 1, PSA 45.98, QED 0.58
Compound (SMILES): Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: BEGXMRKCXODKKY-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 375.48, ALogP 2.52, HBA 7, HBD 2, PSA 83.2, QED 0.68
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12
InChIKey: LYNSDQPITKSTQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.79, ALogP 5.36, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): Nc1cc(N)nc(SCC(=O)N2CCc3ccccc32)n1
InChIKey: NBRQJPAXNRVEIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.38, ALogP 1.32, HBA 6, HBD 2, PSA 98.13, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC
InChIKey: QJCGIXVMQIHNNV-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 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nc(C2CC2)nc2ccccc12)c1nc(-c2ccccc2)cs1
InChIKey: CSOKDSKQXUGLQF-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 432.57, ALogP 5.39, HBA 6, HBD 0, PSA 58.98, QED 0.3
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C
InChIKey: HGTPAVLIAVIEHJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.36, ALogP 3.11, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1
InChIKey: YAONLCFJSZRYBI-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 397.5, ALogP 3.35, HBA 6, HBD 0, PSA 64.43, QED 0.45
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCN(c3cccc(O)c3)CC2)cc1
InChIKey: VCJCJBNRGRCLHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.49, ALogP 2.63, HBA 5, HBD 2, PSA 65.04, QED 0.62