lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCc3cccc(C)n3)no2)c(Cl)c1
InChIKey: UWHKHLBVCXVTLV-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 387.82, ALogP 3.55, HBA 6, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: XPUWWNOYHXWYLC-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 344.37, ALogP 1.56, HBA 7, HBD 1, PSA 100.74, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1ccc(CO)o1
InChIKey: HBULKUDERNWOBN-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 199.16, ALogP -0.41, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CCCCOC(=O)CNc1nnc(S)nc1O
InChIKey: UWOCUWLSBMSEME-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 258.3, ALogP 0.62, HBA 8, HBD 3, PSA 97.23, QED 0.39
Compound (SMILES): CC1(C)CC(=O)CC2(C1)NCC(c1ccccc1Cl)c1c2[nH]c2ccccc12.Cl
InChIKey: YMGKFCVGGJSDRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.93, ALogP 5.53, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIKey: BOSGJDRANWLTBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.42, ALogP 2.7, HBA 7, HBD 2, PSA 89.49, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: XXPOKTJAUQQNLU-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 323.38, ALogP 2.45, HBA 6, HBD 2, PSA 115.59, QED 0.83
Compound (SMILES): COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIKey: OUCMMMUWSKLBRL-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 434.24, ALogP 2.61, HBA 7, HBD 0, PSA 82.14, QED 0.39
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)C1CC=CCC1C(=O)O
InChIKey: HIMMHTKKVBULHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.36, ALogP 1.48, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)c3nnnn3c2c1
InChIKey: KSDFFASMUCCGCU-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 447.57, ALogP 3.59, HBA 10, HBD 0, PSA 89.92, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IKTWEZWVSXWYCA-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 476.51, ALogP 2.98, HBA 7, HBD 2, PSA 133.38, QED 0.39
Compound (SMILES): N#Cc1cccc(C#N)c1N1CCC(C#N)CC1
InChIKey: NSIHWKUGAXQIKQ-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 236.28, ALogP 2.17, HBA 4, HBD 0, PSA 74.61, QED 0.75
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: CNESKGWMGOBBLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.57, ALogP 3.2, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)c1
InChIKey: AOUJGQLGEAZILY-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 524.01, ALogP 4.8, HBA 4, HBD 2, PSA 84.86, QED 0.54
Compound (SMILES): O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(O)cc1
InChIKey: DELXDGQGKHWAPA-ZSOIEALJSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.27, ALogP 2.64, HBA 6, HBD 1, PSA 102.03, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)C(OC(=O)c2ccco2)C(C)C)cc1
InChIKey: QDDMANDQJFEJFY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.37, ALogP 3.09, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIKey: RTAHDXWBBOXUTR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Antagonist activity at mouse neuropeptide Y5 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 346.41, ALogP 3.76, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COCCNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: CLLCRTXDGPVAJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.28, ALogP 0.85, HBA 6, HBD 1, PSA 103.06, QED 0.48
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(N)=O)ccc1Cl
InChIKey: CDXWNEJWRPHCHU-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 382.83, ALogP 1.81, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCN1CCOCC1
InChIKey: KIZCUAVZCFCWAP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.99, ALogP 0.73, HBA 9, HBD 1, PSA 91.63, QED 0.55
Compound (SMILES): Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AVKUFZPTBDCXRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.58, ALogP 1.94, HBA 9, HBD 2, PSA 126.65, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIKey: UNOSPHZQORFRRF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: ZPUVYTZHDDXFFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.44, ALogP 2.24, HBA 6, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CCCCN(CCCC)Cc1ccc(C(=O)NN)o1
InChIKey: YNEBEZZMSJZKPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.37, ALogP 2.29, HBA 4, HBD 2, PSA 71.5, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)cc1Cl
InChIKey: JJXLXZXTPJZPFL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.89, ALogP 3.75, HBA 3, HBD 2, PSA 44.7, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCCCCC3)cc12.Cl
InChIKey: LHXHPFLICVPAKI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.51, ALogP 3.28, HBA 6, HBD 1, PSA 63.93, QED 0.74
Compound (SMILES): N=C(COc1ccccc1)NNC(=O)c1cccnc1Oc1ccccc1
InChIKey: DDUALJVVSUIDSW-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 362.39, ALogP 3.16, HBA 5, HBD 3, PSA 96.33, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12
InChIKey: RPBASTOVYMQETD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.46, ALogP 4.8, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2csc3c2CCCC3)n1
InChIKey: LIOZVVNLNHUKMW-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 321.43, ALogP 2.86, HBA 6, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIKey: MTZZTRDCNCCHMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.18, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1c1cccs1
InChIKey: PPAWOMWZJDVSEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.4, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: HEROYCYJPFRIST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.28, ALogP 2.42, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): Cc1sc2ncnc(NCC(O)c3ccccc3)c2c1C
InChIKey: ZIBBSTQQBNDHGW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.4, ALogP 3.45, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-XYOKQWHBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCCC3
InChIKey: QTZTWECOTBQMCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.54, ALogP 3.27, HBA 6, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1
InChIKey: OEJWDMQUGTUYBZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.94, ALogP 4, HBA 6, HBD 2, PSA 128.45, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: STJJSOUPDNDXBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.53, ALogP 2.34, HBA 7, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: NGSLQHCRQHNIAN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.63, ALogP 4.18, HBA 5, HBD 0, PSA 79.69, QED 0.53
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: OBFVZGKWVQGPIN-YBEGLDIGSA-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 393.37, ALogP 4.77, HBA 5, HBD 1, PSA 92.69, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(N2C(=O)CC2c2ccccc2)CCCCC1
InChIKey: VXOGWUCKNNNMHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AZIQFIZOMWOWDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 390.44, ALogP 5.34, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccccc2N2CCOCC2)CC1.O=C(O)C(=O)O
InChIKey: VMNBLENYICUDGU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.48, ALogP 1.49, HBA 5, HBD 1, PSA 48.05, QED 0.88
Compound (SMILES): O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)N1CCCc2ccccc21
InChIKey: ZMCMBPNKIDQWJR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.92, ALogP 4.87, HBA 4, HBD 0, PSA 46.09, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CC2C(=O)NCCN2C(S)=Nc2ccc(F)cc2)c1
InChIKey: VHCYMTQYZRCRRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.03, QED 0.4
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O
InChIKey: JFQASHVZFSYYCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.83, ALogP 5.37, HBA 4, HBD 1, PSA 48.19, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCC(C)CN(C)C)cc1
InChIKey: FULBVEAGOMQODT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.34, ALogP 1.62, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1
InChIKey: ZGRQDZYMXGUTTC-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 436.6, ALogP 2.51, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21
InChIKey: CSSADDDLUREGQK-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 = 42726 nM (pChEMBL 4.369999885559082)
Descriptors: MW 384.86, ALogP 4.09, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): O=C1CC(NNc2ccccc2)C(=O)N1c1ccccc1
InChIKey: HYALHRNUPPOXRO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.31, ALogP 1.94, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1
InChIKey: HHZQOLFKTZHSNA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.5, ALogP 2.6, HBA 5, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): CCCN(CC1CC1)C(S)=Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHKYIVDWFANOCI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.49, ALogP 5.52, HBA 2, HBD 1, PSA 24.83, QED 0.41
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIKey: NMYINRCYJSZHED-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 345.35, ALogP 1.85, HBA 5, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1
InChIKey: GONIMFPPDQNSSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.57, ALogP 5.41, HBA 6, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COc1cc2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2cc1OC
InChIKey: NVBXIJDZNBHAQO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.42, ALogP 3.15, HBA 8, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(=N)s1.Cl
InChIKey: YEOMTTHCNUMGKJ-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 355.26, ALogP 2.7, HBA 5, HBD 2, PSA 70.77, QED 0.89
Compound (SMILES): Fc1cccc(-c2csc(-c3ccno3)n2)c1
InChIKey: GDZNGCPCWRMUMS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.27, ALogP 3.6, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C.[I-]
InChIKey: BPBUSRUHXHQJBP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.35, ALogP 3.46, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CC1
InChIKey: IULPCXYWPOHHIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.39, ALogP 3.85, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIKey: AWQHCLIYASQDAH-YVLHZVERSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 458.52, ALogP 3.33, HBA 7, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCCCNC(c1ccccc1)c1ccncc1
InChIKey: FRTGFTDPOVXTHJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.35, ALogP 3.56, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1
InChIKey: GROSZNYTFBVKSE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 3.38, HBA 4, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: ZDJVMYNLVMCELP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.89, ALogP 4.94, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): COc1ccc(C(=O)CNc2ccccc2C#N)cc1
InChIKey: IKMTUJDPEIFFGR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.86, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]c(-c4ccccc4)nc32)o1
InChIKey: SZQRZRLGUDVNFT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCOc1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: VJVMPYUTDDSQEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.39, ALogP 2.45, HBA 7, HBD 2, PSA 101.57, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)/C=C/N(C)C)cn1
InChIKey: DUUCTQDWBLHQEJ-VOTSOKGWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 190.25, ALogP 1.65, HBA 3, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)C=CC2=O)n1
InChIKey: BMVFUPMFDXZCPE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 40845 nM (pChEMBL 4.389999866485596)
Descriptors: MW 218.22, ALogP 0.35, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1
InChIKey: TVGVMYZFQQFABX-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 349.44, ALogP 3.05, HBA 8, HBD 1, PSA 85.84, QED 0.69
Compound (SMILES): COCCNC(=O)c1cc(-c2ccccc2OC)on1
InChIKey: ULAIMERULBGRQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: PSEILGFONRWDBD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.33, ALogP 5.18, HBA 4, HBD 0, PSA 61.98, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: GLVBTYQZFJNXBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.37, ALogP 2.54, HBA 6, HBD 1, PSA 93.14, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: GOEUUEGNHMHLNU-VWLOTQADSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 524.62, ALogP 4.82, HBA 5, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: QPFUYWBAIYEUIE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.58, ALogP 3.44, HBA 9, HBD 1, PSA 113.41, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIKey: GSFPGLYRCBMJNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 1.62, HBA 5, HBD 1, PSA 92.5, QED 0.83
Compound (SMILES): CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: XRGUCZQJNYDYCA-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 268.32, ALogP 2.78, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1
InChIKey: VBKILDMIBITDRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 549.61, ALogP 3.45, HBA 9, HBD 3, PSA 163.01, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1
InChIKey: OOOJHZFXPHJLDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.54, ALogP 4.91, HBA 8, HBD 0, PSA 70.15, QED 0.31
Compound (SMILES): FC(F)(F)c1ccccc1NC1=NCCCS1
InChIKey: OLBPRIYBUPDMBA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.28, ALogP 3.61, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)CC2CCCC2)cc1
InChIKey: LUZXECPMDUTFQG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.37, ALogP 2.43, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1ccsc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: WBKKVKRUCJMVHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1scc(C(=O)NN=C(S)NCC2CCCO2)c1-c1ccccc1
InChIKey: DQWDMCWMDQSIFY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.52, ALogP 3.42, HBA 4, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1
InChIKey: OYQJNUZLJJABAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.49, ALogP 4.85, HBA 3, HBD 1, PSA 28.41, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: BULBJBVKVQSFBW-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 280.37, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1Cl
InChIKey: ATRHFXRGWPUVPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.38, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BWOQIIJZDUKDPB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.9, ALogP 4.76, HBA 5, HBD 0, PSA 81.27, QED 0.36
Compound (SMILES): COc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: MYQMQOYYEOPWRY-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 342.31, ALogP 2.28, HBA 6, HBD 0, PSA 98.98, QED 0.45
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIKey: JODKTVVABYJRKC-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 548.64, ALogP 3.88, HBA 8, HBD 1, PSA 97.77, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2cccnc2)nc1
InChIKey: UCFUIDAZEIFLQV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.77, ALogP 4.57, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: KGMJPGQYAZRDSB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.3, ALogP 1.8, HBA 6, HBD 3, PSA 146.84, QED 0.43