lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3cc(C)on3)C2=O)cc1
InChIKey: MYBJEFUAQIEOBP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 63.41, QED 0.81
Compound (SMILES): COC(=O)C1OC(=O)C2O[C@@]23[C@]2(C)C(OC(C)=O)CC4C(C)(C)C(=O)CC[C@]4(C)C2CC[C@@]13C
InChIKey: CDTMPWYDQKWYFT-MDWFSUGVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.57, ALogP 2.99, HBA 8, HBD 0, PSA 108.5, QED 0.34
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: UKOXYLFGSFPIKY-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 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccsc1-c1nnc(S)n1C1CCCCC1
InChIKey: DMEDKLIIKCQDGI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.43, ALogP 4.11, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1
InChIKey: BJZPKXKVHMJZFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccncc2)cc1
InChIKey: ZJPJQFBYPUWCEK-RMKNXTFCSA-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 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: YFUOAISWAWACPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.44, ALogP 3.99, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12
InChIKey: KJWBOLYTBMKEDI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.33, ALogP 3.07, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1
InChIKey: UXTHGKBXHLKAMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 1.83, HBA 6, HBD 0, PSA 58.04, QED 0.84
Compound (SMILES): Cn1c(O)c(Cc2cccc(Cl)c2Cl)c(=O)n(C)c1=O.N
InChIKey: UNIATRUNEQTECW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.16, ALogP 1.69, HBA 5, HBD 1, PSA 64.23, QED 0.92
Compound (SMILES): CCCN(CCC)C(C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIKey: VGWHYDHPBLEXST-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.47, ALogP 4.5, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc1
InChIKey: ILDARMRRMXAAPG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.47, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccco1
InChIKey: FWSZMLOPRAFYNW-PTNGSMBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.37, ALogP 3.17, HBA 6, HBD 0, PSA 78.21, QED 0.6
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIKey: NLIBXBYVZQYWFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.46, ALogP 2.45, HBA 9, HBD 1, PSA 119.25, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)o1
InChIKey: LOBJFYNPGDUUKX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.35, ALogP 3.3, HBA 6, HBD 1, PSA 96.53, QED 0.7
Compound (SMILES): CSc1nnc(NC(=O)C2CCCCC2)s1
InChIKey: YVVLNMONUVDKBW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.38, ALogP 2.78, HBA 5, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: FXLQVBPHQPIBOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.53, ALogP 3.66, HBA 5, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: HRZUVCSFCKOBHI-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.43, ALogP 4.3, HBA 8, HBD 1, PSA 123.08, QED 0.35
Compound (SMILES): CCOC(=O)C(Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: YHKZOHRPIVLBFT-ANYBSYGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 587.63, ALogP 4.87, HBA 6, HBD 2, PSA 121.88, QED 0.16
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nccs1
InChIKey: ZHWRNSWZLULTES-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.32, ALogP 2.81, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Clc1ccc(CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: FOOOURJUHZNGIV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.75, ALogP 3.25, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCCCCCCCCc1n[nH]c(N)n1
InChIKey: HPOHZMMRYYDGAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.32, ALogP 2.68, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: NGSSXOWPPRNPPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.52
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: LNBGZWFNLVNDCJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.36, ALogP 4.78, HBA 1, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)c1
InChIKey: ZWNLYEVYCOXHJQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.45, ALogP 5.17, HBA 4, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): Cn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: VDIIOPKUEGJCIL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.37, ALogP 3.6, HBA 3, HBD 2, PSA 42.21, QED 0.43
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccccc1
InChIKey: UPGHLMZQYZBUNO-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 343.43, ALogP 3.7, HBA 4, HBD 2, PSA 53.94, QED 0.57
Compound (SMILES): CC1(CCc2ccccc2)N=C(S)N(c2ccccc2)N1
InChIKey: VXNOGTKFWDNXCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.43, ALogP 3.65, HBA 3, HBD 2, PSA 27.63, QED 0.84
Compound (SMILES): Cl.Clc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1
InChIKey: YUYSBVXZDZHQDQ-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 298.77, ALogP 4.28, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): COc1cc2nc(S)n3nc(COc4ccccc4C)nc3c2cc1OC
InChIKey: ZHAVTFWWWPKUJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 1, PSA 70.77, QED 0.42
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCCCC1
InChIKey: FEEKIVJTYQCCCT-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 417.94, ALogP 3.09, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): C=CCOc1ccc(Cl)cc1C(=O)O
InChIKey: XAJFEVFAVBYSQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.63, ALogP 2.6, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: NTTTVRKQJLVICT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.87, ALogP 4.98, HBA 5, HBD 0, PSA 54.5, QED 0.46
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)NCc1cccs1
InChIKey: CLDVRWGGFMKOMA-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 360.46, ALogP 2.75, HBA 7, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O
InChIKey: JFIYRVDCLVDJCP-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 361.35, ALogP 3.99, HBA 5, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): CC1=C(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C1
InChIKey: AYFJYLHAAJWVCL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.46, ALogP 5.56, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: DBFREFBSBGMHPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.34, ALogP 3.26, HBA 5, HBD 1, PSA 115.38, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O
InChIKey: JWJWRZZFSPVFQB-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 476.46, ALogP 2.32, HBA 6, HBD 1, PSA 87.64, QED 0.61
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
InChIKey: HSQSPJMPCZQXMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.29, ALogP 2.52, HBA 4, HBD 1, PSA 76.74, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c(C)c1
InChIKey: VKUDCHCJVRYMRJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.78, ALogP 1.96, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3ccccc32)cc1
InChIKey: XDPDFRFXJHBHFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.36, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIKey: PHPUXYRXPHEJDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.42, ALogP 3.82, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIKey: ZLSNFBBJTYXJSM-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.49, ALogP 1.5, HBA 8, HBD 3, PSA 149.87, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: YGJXIFUHOIFCFN-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 331.35, ALogP 1.86, HBA 4, HBD 3, PSA 111.89, QED 0.63
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CCS(=O)(=O)C3)oc2c1
InChIKey: MUXJAGSYVFMAIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 4.23, HBA 5, HBD 0, PSA 84.66, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)c(C)c1OC
InChIKey: CYPWQXLETIYPFP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.42, ALogP 3.05, HBA 7, HBD 1, PSA 103.8, QED 0.77
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(OC)cc1OC
InChIKey: PYELJUGFGQVPPG-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 268.34, ALogP 1.93, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): Cc1ncsc1C(=O)O
InChIKey: ZGWGSEUMABQEMD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 143.17, ALogP 1.15, HBA 3, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1
InChIKey: PYPSSRJJZPAONK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 391.28, ALogP 5.56, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(O)nn1
InChIKey: FRWZAXMXHLMKMU-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 259.22, ALogP 1.16, HBA 6, HBD 2, PSA 93.57, QED 0.84
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2cccc(Cl)c2)cs1
InChIKey: JLAOVQYIBNACNB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.8, ALogP 5.24, HBA 4, HBD 0, PSA 43.1, QED 0.47
Compound (SMILES): O=C(CSc1cc(Cl)ccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F
InChIKey: VMCHDVQMSNWZBB-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.24, ALogP 4.26, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1
InChIKey: WNPMTWMCWMULGH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459, ALogP 5.26, HBA 7, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)c1
InChIKey: CSWUDDOSBDPWRV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.43, ALogP 4.73, HBA 6, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): CC(Cc1cccs1)N=C(S)Nc1ccccc1
InChIKey: CYBCSVDRVUWPDN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.43, ALogP 4.08, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1
InChIKey: RKTZBNNCCQDEIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.58, ALogP 4.66, HBA 7, HBD 0, PSA 93.37, QED 0.23
Compound (SMILES): O=C1c2ccccc2NC(c2c[nH]nc2-c2ccc(Cl)cc2)N1O
InChIKey: OOYSLGQXDWEJJM-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 340.77, ALogP 3.69, HBA 4, HBD 3, PSA 81.25, QED 0.62
Compound (SMILES): Cc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)C(C(C)C)Oc3ccccc32)o1
InChIKey: LHIXRGFSBQWCNU-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 426.51, ALogP 3.55, HBA 5, HBD 0, PSA 72.22, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: CWOQMBRNWVSEHW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 1.43, HBA 5, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C(CO)CO
InChIKey: WOFJZGSKKQKOOX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.44, ALogP 1.4, HBA 7, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIKey: IQNXRXWFXZSDIT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.67, ALogP 3.86, HBA 5, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIKey: BEOZTUNAHUUDNQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 474.56, ALogP 3.6, HBA 6, HBD 1, PSA 79.31, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nn1Cc1cccc(Cl)c1
InChIKey: PUAOWUANDFTTCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.8, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: JGEQKAPUIBGVKY-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 297.36, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1.O=C(O)C(=O)O
InChIKey: IRLRFSWMPIUALQ-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 367.5, ALogP 2.51, HBA 6, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): C=CCNC(=S)NC(=O)c1csc([N+](=O)[O-])c1
InChIKey: HKFHUXRDGLFFRD-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 271.32, ALogP 1.45, HBA 5, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccco1
InChIKey: NVYKPHJLAKEQBY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc(C(C)C)nc2ccccc12
InChIKey: JGEMVBAKEOFYDZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 3.41, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: XCYZJNRQDXRMDJ-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 496.93, ALogP 1.93, HBA 8, HBD 1, PSA 120.47, QED 0.6
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: PCAZGBYYRZNFPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.59, ALogP 4.16, HBA 8, HBD 0, PSA 81.73, QED 0.35
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1
InChIKey: VSRYFPCTOYDXIF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.43, ALogP 2.85, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccn2)cs1
InChIKey: BDGWHWSZZJODMO-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 380.43, ALogP 1.95, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2
InChIKey: KQJBHHRFDUYORI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.29, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccco1
InChIKey: BZXXJAZRMHYIPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.39, ALogP 2.19, HBA 6, HBD 3, PSA 109.4, QED 0.48
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1C.[Cl-]
InChIKey: NDEWQQCRBIXKKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.31, ALogP 1.84, HBA 4, HBD 1, PSA 85.35, QED 0.52
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(C(=O)NCc2ccccc2)c2ccc(C)o2)c1
InChIKey: MADIWUYLAWMBDO-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 545.66, ALogP 4.57, HBA 5, HBD 2, PSA 108.72, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1N(C)C
InChIKey: DISIQJFYXIJXIN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 484.62, ALogP 3.15, HBA 5, HBD 1, PSA 90.03, QED 0.68
Compound (SMILES): CCn1c(CC2C(=O)N(C)c3ccc(Br)cc32)nc2ccccc2c1=O
InChIKey: IXRUIOXGCGLLCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.29, ALogP 3.48, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1C
InChIKey: OEYDODXMXKSEKF-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 413.48, ALogP 3.18, HBA 6, HBD 0, PSA 73.02, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)Cc2cccs2)c1C
InChIKey: NPXVURHAKFYCPR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  12811 nM (pChEMBL 4.892000198364258)
Descriptors: MW 303.38, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: OXILAGNRKLXZSO-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 408.52, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YCIUVWPUGIFPLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 3.23, HBA 5, HBD 0, PSA 69.4, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: PKMVVVMHPYNUSR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.47, ALogP 4.88, HBA 4, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): N[C@@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-SSDOTTSWSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1
InChIKey: GCLQKLXVXMGMQE-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 543.52, ALogP 4.85, HBA 7, HBD 1, PSA 92.26, QED 0.34