lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N
InChIKey: NRNTXYRVKCFNDU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.38, ALogP 1.6, HBA 7, HBD 1, PSA 110.42, QED 0.77
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)c(=O)n(C)c1=O
InChIKey: NNBKWPGWHZMVGN-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 393.83, ALogP 1.48, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): N#C/C(C(N)=O)=C1/CCc2ccccc2N1
InChIKey: ZBSXPLQHHRICJN-PKNBQFBNSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 213.24, ALogP 1.31, HBA 3, HBD 2, PSA 78.91, QED 0.54
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1
InChIKey: XTOZKKUNDNLAQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.68, HBA 7, HBD 0, PSA 77.27, QED 0.47
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: IEGYGNTYKDDMDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.94, ALogP 5.32, HBA 7, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1
InChIKey: JWUYEOWKOMTYAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 422.53, ALogP 3.15, HBA 6, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): N#Cc1cnc(Nc2ccc(F)cc2)nc1N
InChIKey: ZPXPWUGKFXUHQJ-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 229.22, ALogP 1.81, HBA 5, HBD 2, PSA 87.62, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: PVYOESBBNQERMG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.5, HBA 6, HBD 1, PSA 77.52, QED 0.72
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2cccs2)C3C1=O
InChIKey: HPMUTBVLALCMHC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 376.43, ALogP 0.71, HBA 6, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1
InChIKey: NKYGAHUSYUIOCV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.56, ALogP 3.24, HBA 7, HBD 1, PSA 106.15, QED 0.64
Compound (SMILES): COc1cc(C)c(Br)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: HMLRDXCRWRKBTD-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 393.3, ALogP 1.38, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1
InChIKey: INBAXJXQQHHRDP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.44, ALogP 2.62, HBA 8, HBD 1, PSA 95.07, QED 0.61
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: BBLVWKJGDQFJSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.47, ALogP 2.9, HBA 7, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): O=C(NCC(F)(F)F)Nc1ccccn1
InChIKey: XRSOQTLJGALIFE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 219.17, ALogP 1.77, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCCC2c2ccc(F)cc2)c(C)o1
InChIKey: MQVUAVFNLAIJCT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 350.44, ALogP 5.43, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: FZSVAKATPMCXJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.36, ALogP 0.97, HBA 6, HBD 1, PSA 106.61, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NNc1ncc(C)s1.Cl
InChIKey: WALNBJFPJHJGPV-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 263.32, ALogP 2.22, HBA 5, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIKey: YOUIJQJVYXDGSP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.4, ALogP 3.9, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIKey: ZUPDPZNSHYTEKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.35, ALogP 3.08, HBA 3, HBD 1, PSA 53.68, QED 0.89
Compound (SMILES): Cc1noc(C)c1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: OLZSEHJNXXSVMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.78, ALogP 3.06, HBA 4, HBD 0, PSA 60.17, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1
InChIKey: QRTYVORWACJHMY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 4795 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.44, ALogP 3.03, HBA 6, HBD 0, PSA 92.88, QED 0.57
Compound (SMILES): CC(CO)NCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: XYJCDBJQXMEATD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.36, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C
InChIKey: CWBPXDVAGWTBGR-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 338.44, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCC(NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccc(C)cc1
InChIKey: XFEVXOOMRKPKHY-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 385.85, ALogP 4.49, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: STBRCVZLOVQREG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.52, ALogP 1.39, HBA 8, HBD 1, PSA 91.56, QED 0.79
Compound (SMILES): I.O.c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: YYVVQCCDQIWJHM-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 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)CC1
InChIKey: MVXPQIBWKNOFCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.59, ALogP 2.42, HBA 8, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): CN(C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)C1CCCCC1
InChIKey: GBVUJTMSPXAOJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.5, ALogP 3.24, HBA 4, HBD 0, PSA 62.62, QED 0.58
Compound (SMILES): Cc1cc(C)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1
InChIKey: JPWNAWMYTQWNBQ-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 282.3, ALogP 2.28, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O
InChIKey: VLFYYHLLIZTFSW-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 420.47, ALogP 2.1, HBA 7, HBD 0, PSA 76.9, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=O
InChIKey: IATDFYNGRLLOOX-VQHVLOKHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.24, ALogP 2.25, HBA 5, HBD 1, PSA 123.16, QED 0.4
Compound (SMILES): Cn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cn1
InChIKey: VCSDZDCWRBAFOO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.45, ALogP 2.46, HBA 6, HBD 1, PSA 67.98, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1
InChIKey: XRZCNCRRHZQFAJ-XMHGGMMESA-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 396.44, ALogP 2.84, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2
InChIKey: HAFUAODRGRKVOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.42, ALogP 2.63, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=C(c1scc2c1CCCC2)N1CCCCC1
InChIKey: YUXAASKJLIZBMK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cc2c(c(C)nn2-c2ccccc2)c(=O)o1
InChIKey: QFLNHAGJDXPCGY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 240.26, ALogP 2.6, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLRXMCAGJQFGLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.58, ALogP 5.9, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(C(N)=O)CC1
InChIKey: ZPMNZQJZXQUPKX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 200.24, ALogP 0.34, HBA 3, HBD 1, PSA 72.63, QED 0.7
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCn2nccc2C)C1
InChIKey: OXOJDSXZBXJFKG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.52, ALogP 3.3, HBA 5, HBD 0, PSA 64.43, QED 0.67
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(C)CCc2ccccc2)c1
InChIKey: VSEWYMYBTLWBNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.45, ALogP 3, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CN(C(=O)c1ccncc1)c1nnc(-c2ccncc2)s1
InChIKey: XBYYLXMYCPVALY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): CON(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIKey: IHXFSNAIJRNIQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.5, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1cccc(Cl)c1
InChIKey: MLFCTLDSVUMGAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.85, ALogP 3.25, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1.O=C(O)C(=O)O
InChIKey: KPDCMRICWOCHES-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 348.41, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1nnn(C23CC4CC(CC(CC(=O)Nc5ccc(C)c(C)c5)(C4)C2)C3)n1
InChIKey: MSSBVDGLPZOPOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.51, ALogP 3.92, HBA 5, HBD 1, PSA 72.7, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)cc1
InChIKey: MVCIMYOIZWLCKL-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 386.43, ALogP 2.59, HBA 6, HBD 1, PSA 98.5, QED 0.67
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2)cc1
InChIKey: LSOKXKYGLXOOMS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.53, ALogP 3, HBA 7, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCC3)c(C)o2)c1
InChIKey: JMFKFSHHUOLROY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 2.59, HBA 6, HBD 0, PSA 89.71, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\SC(NS(=O)(=O)c3cccs3)=NC2=O)cc1
InChIKey: RXCNGADPDMJFEN-XFXZXTDPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.47, ALogP 3.01, HBA 5, HBD 1, PSA 75.6, QED 0.85
Compound (SMILES): COc1ccc(-c2[nH]ncc2CNCCCSC)cc1F
InChIKey: NHGHBROIOJKUOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.41, ALogP 3.07, HBA 4, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1cccc(NC(C)=O)c1
InChIKey: AYNJCISJAAWJLE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 320.38, ALogP 1.38, HBA 7, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): CN1c2ccsc2C(O)=C(C(S)=Nc2ccccc2)S1(=O)=O
InChIKey: SAANTESRMVIJGI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.46, ALogP 3.41, HBA 5, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
InChIKey: TYLJDQAACDTXGZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: ZFOASQGSFAVVIB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 3.51, HBA 5, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: AWGIJEALOLZRMZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.6, ALogP 3.71, HBA 7, HBD 1, PSA 88.54, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIKey: NYMZFPDZZXTKLD-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 333.41, ALogP 3.48, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): COC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIKey: WBQSAGDDTZMGKA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.85, ALogP 3.03, HBA 5, HBD 0, PSA 72.91, QED 0.72
Compound (SMILES): Cc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIKey: HVUWKEZJAGLYTC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.49, ALogP 3.77, HBA 7, HBD 0, PSA 61.42, QED 0.65
Compound (SMILES): O=C(COC(=O)CCC1CCCCC1)Nc1ccc(OC(F)F)cc1
InChIKey: VFZNGROHUPSSHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.38, ALogP 4.13, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1F)c1cc[nH]n1
InChIKey: KCQZGQWNPCTREP-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 205.19, ALogP 1.8, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21
InChIKey: VIYUPCGLZMHTDJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 4.53, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCc1ccccc1
InChIKey: MEHWTULHDRDLTN-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 315.39, ALogP 2.87, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIKey: LNGWVZBNOGLPNY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.56, ALogP 2.35, HBA 7, HBD 1, PSA 87.66, QED 0.66
Compound (SMILES): C=Cn1ccnc1P(=S)(c1nccn1C=C)c1nccn1C=C
InChIKey: HVMIKCNTTVYBOT-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.37, ALogP 1.33, HBA 7, HBD 0, PSA 53.46, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)cc1
InChIKey: DIWKWSXRTYSKDG-GHXNOFRVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.51, ALogP 2.7, HBA 8, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(NC2=NCCCS2)c1
InChIKey: HTFGSFVRDNBLNS-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 260.28, ALogP 3.61, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)s1
InChIKey: GXKRWWDIAALYNI-FLIBITNWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.42, ALogP 2.73, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)NCC(=O)Nc1c(C)cccc1C
InChIKey: HLGSHRDGWUDDHZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 3.07, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): COC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1
InChIKey: NUBUWCFXTKLAMU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.53, ALogP 3.38, HBA 5, HBD 0, PSA 54.9, QED 0.73
Compound (SMILES): CC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIKey: JARHLCYMVLSRPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.45, ALogP 4.37, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CC(C)C1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: XWDIWEQVVZMEPJ-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 301.27, ALogP 2.19, HBA 4, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): Clc1ccc(Cc2ccc(Cl)nn2)c(Cl)c1
InChIKey: SIKKNLLCEHLQMS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.55, ALogP 4.03, HBA 2, HBD 0, PSA 25.78, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIKey: ZALWTYLFVRWRJL-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 413.47, ALogP 1.31, HBA 6, HBD 1, PSA 97.71, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccnc2)c1
InChIKey: SDPCJNOMLFSGHN-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 419.48, ALogP 4.55, HBA 6, HBD 2, PSA 93.04, QED 0.74
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCOCC1
InChIKey: XBJBGVHXQYVYPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.84, ALogP 3.67, HBA 4, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: OIRYQNBFQSQEJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.4, ALogP 2.93, HBA 7, HBD 1, PSA 97.83, QED 0.69
Compound (SMILES): CCn1cc(C(=O)NCCC(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3
InChIKey: YBOXDAYROUZAAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 0.37, HBA 7, HBD 3, PSA 118.89, QED 0.56
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1ccsc1=N.O=C(O)C(=O)O
InChIKey: WUPLJZXJALIISU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.32, ALogP 1.58, HBA 7, HBD 2, PSA 110.25, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)N(C)C)nc2n1
InChIKey: DFJDUQMLMOUZRQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.36, ALogP 1.53, HBA 6, HBD 1, PSA 79.21, QED 0.68
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)nc21
InChIKey: PXBOAOTYMJGFTK-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 500.97, ALogP 2, HBA 8, HBD 2, PSA 120.66, QED 0.52
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCN(C4CCCCC4)CC3)cc12
InChIKey: ZMCUTRTVWFZRGH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.49, ALogP 4.38, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: OJCMQTNDWCGLGQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 2.21, HBA 5, HBD 1, PSA 70.55, QED 0.76
Compound (SMILES): Cc1cccc(Cc2c(C)nc(O)c(C#N)c2C)c1
InChIKey: ZJQIAXZESQBAFQ-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 252.32, ALogP 3.17, HBA 3, HBD 1, PSA 56.91, QED 0.89
Compound (SMILES): CCc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: MBYJLFVZNNIGBA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 239.28, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: TYUKBJSGWHSVBS-JXMROGBWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCCCCO)C1
InChIKey: AROXGCARACSYMF-MAUKXSAKSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5486 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.46, ALogP 3.71, HBA 4, HBD 2, PSA 67.79, QED 0.74
Compound (SMILES): CSc1ccccc1COC(=O)Nc1ccccc1C
InChIKey: WAHIYHSQOFXQQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.38, ALogP 4.47, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCSc1nc(O)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: JNZXIWDUMSRPPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 338.5, ALogP 4.53, HBA 6, HBD 1, PSA 55.24, QED 0.49
Compound (SMILES): Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
InChIKey: MBXHULDEJNNQLN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.34, ALogP -0.68, HBA 8, HBD 3, PSA 130.85, QED 0.61
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C
InChIKey: ZVNLZHPPJSDVPZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 2.91, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): N#C/C(=C/c1cc(Br)cs1)C(=O)NCC1CCCO1
InChIKey: BDAPDBDCDFZJJM-WTKPLQERSA-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 341.23, ALogP 2.71, HBA 4, HBD 1, PSA 62.12, QED 0.68
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnn1C1CCS(=O)(=O)C1
InChIKey: WWWUFECUNXXACK-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 311.79, ALogP 2.15, HBA 5, HBD 1, PSA 77.98, QED 0.92
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1OC
InChIKey: KYOJSLQWCRBARK-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 567.44, ALogP 6.53, HBA 6, HBD 1, PSA 87, QED 0.26