lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(Br)cc1
InChIKey: CPHJFOQNOWEJIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.2, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)c(OC)c1
InChIKey: FRPLMVQTEVXJCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.56, ALogP 1.91, HBA 8, HBD 1, PSA 89.05, QED 0.65
Compound (SMILES): CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIKey: PHKDPTVXVFILDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.52, ALogP 5.06, HBA 3, HBD 1, PSA 36.85, QED 0.7
Compound (SMILES): C=CCn1c(COc2ccccc2OC)nc2ccccc21
InChIKey: RJZNJIIDNJHVER-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 294.35, ALogP 3.81, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCC3)cc1
InChIKey: YWULFSNNKMSYHD-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 480.59, ALogP 5.3, HBA 7, HBD 2, PSA 85.89, QED 0.4
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: AWEALIWNOKTYPF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: BQULFGHEAXSVFX-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 379.46, ALogP 4.01, HBA 5, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIKey: KEIZIRWXGHMDCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.39, ALogP 2.46, HBA 7, HBD 1, PSA 103.17, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1N
InChIKey: FDTJXJNAWWVIKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 187.25, ALogP 2.07, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCCC(C(=O)N4CCCC4)C3)C2=O)cc1
InChIKey: BYIHSXYESMVLOR-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 413.52, ALogP 2.44, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): CCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: KQLQANLLZHWFGV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 312.37, ALogP 2.13, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: ABMSWFNHAMCNMW-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 341.44, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCc2ccccc21
InChIKey: OBEMRKYCAAVCHH-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 442.57, ALogP 4.92, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): c1ccc(N2CCN(c3ncccn3)CC2)cc1
InChIKey: VSIGMDQROHKZKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.31, ALogP 1.8, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O
InChIKey: LWIKHGZXLFCVJJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.39, ALogP 0.77, HBA 8, HBD 1, PSA 108.63, QED 0.71
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N(CC)c3cc(C)ccc3C)c(=O)c21
InChIKey: NMXHWEFWMKLYIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.53, ALogP 4.43, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1
InChIKey: PBIJSECVUVHBIZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2)c(C)c1
InChIKey: NXDBRDSORYMRGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.43, ALogP 3.75, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)NC(=O)CO4)cn2c1
InChIKey: RUIVPKHWWWKTPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)N(Cc3cccs3)CC3CCCO3)c(=O)oc12
InChIKey: PFDZQQDSAJFVLK-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 399.47, ALogP 3.68, HBA 6, HBD 0, PSA 68.98, QED 0.59
Compound (SMILES): Fc1ccc(CCN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: QNVHLNBKRZEHAP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.35, ALogP 3.91, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: PBQVLNQWKBNZGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.18, HBA 3, HBD 2, PSA 54.35, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC
InChIKey: QUZCEXGURFAJGD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP 2.72, HBA 5, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1NCc1ccccc1
InChIKey: HEIRQJHDFYXJON-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 3.81, HBA 4, HBD 1, PSA 58.41, QED 0.67
Compound (SMILES): Cl.OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1
InChIKey: DPRQRGHQHHKWEY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.5, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CC(C)CC(=O)Nc1ccccc1N1CCOCC1
InChIKey: FVPLZBYNBKGRGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.35, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c3c4cc(F)ccc4nc-3n2)cc1
InChIKey: PZBSYXBAKYNKRT-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 410.43, ALogP 2.46, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): COc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIKey: IQZLPMALJLUKGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.98, ALogP 3.08, HBA 7, HBD 0, PSA 79.81, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2csc3c2CCCCC3)c(OC)c1
InChIKey: YFPLVEWJPAPYGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.44, ALogP 4.29, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1
InChIKey: WQXDBLHDFLNWFB-OUKQBFOZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.33, ALogP 3.01, HBA 5, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(C)c1Oc1ccccc1O
InChIKey: RCROWWJZFXZSGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.4, ALogP 4.6, HBA 6, HBD 1, PSA 60.17, QED 0.59
Compound (SMILES): CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey: WQCOWSOFAMGWQM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC(=O)C(C(c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIKey: SDCZYZSAOUVSNO-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 308.34, ALogP 3.53, HBA 3, HBD 1, PSA 76, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1
InChIKey: FMCDVWQWVICLKW-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 460.54, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.49
Compound (SMILES): CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: CWOOEMGRQIWDNT-GOSISDBHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 385.85, ALogP 4.12, HBA 3, HBD 3, PSA 83.22, QED 0.6
Compound (SMILES): CN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C1=O
InChIKey: GUTFXWGJLKVBNU-AGLLBGTNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.26, ALogP 1.24, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: APUUECPWKWAHRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 2.67, HBA 5, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): CC(=O)c1cc(C#N)c(NCCCN(C)C)nc1C
InChIKey: ZAEFHJGTOBVSNT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.34, ALogP 1.83, HBA 5, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccco2)C1=O
InChIKey: XKSZXIXQQVPLER-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.32, ALogP 3.16, HBA 5, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): CC1CN(C)CCC1OC(=O)c1ccccc1.Cl
InChIKey: RYEFTQLNVUFRQS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1
InChIKey: HWTDFMXMFBHMJX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.98, ALogP 4.3, HBA 6, HBD 2, PSA 109.77, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3CCCCO3)ccc2c1
InChIKey: CJFOCZNFHBNDPE-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 323.4, ALogP 3.77, HBA 4, HBD 1, PSA 50.38, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccs1
InChIKey: KYJJHISSUPYHOC-CMDGGOBGSA-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 243.33, ALogP 3.71, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: JESWQTSJOGWRKD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 4.77, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: YRXXNNFAXKOYEQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 3.06, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: QEVVWQMLRGPHMT-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 294.31, ALogP 2.24, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1
InChIKey: KAGLRGADBKDSIQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.55, ALogP 2.88, HBA 8, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): COc1ccc(OC)c(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: OZCDRGAPQAFKIS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.54, ALogP 3.45, HBA 7, HBD 2, PSA 84.95, QED 0.48
Compound (SMILES): Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1C
InChIKey: YQRKJAZNVZEZDA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 321.43, ALogP 3.31, HBA 7, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCc2ccccc21
InChIKey: FZCSSYAJXCVBDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.12, HBA 5, HBD 0, PSA 68.34, QED 0.52
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21
InChIKey: GBRAYANSGPYTCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.37, ALogP 1.41, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: GQRVETPNONZWQN-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 432.54, ALogP 2.46, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCC2CCCC2)cc1
InChIKey: AKUUDINQUINVAS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.61, ALogP 6.33, HBA 2, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: FGLKEGOVTCQCAN-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 337.42, ALogP 4.11, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1
InChIKey: CNKUXSXKBIFRCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.56, ALogP 3.02, HBA 6, HBD 1, PSA 53.5, QED 0.78
Compound (SMILES): CN(C(=O)c1cccs1)c1ccccc1C(=O)O
InChIKey: SAPHZHILWQDBSB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.3, ALogP 2.72, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1
InChIKey: LGDZJTDQIKDRRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 3.5, HBA 7, HBD 0, PSA 78.87, QED 0.58
Compound (SMILES): O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIKey: NTSZTBZYYBENLV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 485.51, ALogP 4.46, HBA 7, HBD 2, PSA 101.29, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
InChIKey: KWKVFWKBZXFKCV-QPJJXVBHSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.4, ALogP 0.83, HBA 6, HBD 3, PSA 105.24, QED 0.42
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)cn1
InChIKey: YRKDJHPEYFIFCN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.33, ALogP 3.87, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): CN=C(S)NNC(=O)c1ccccc1Br
InChIKey: CIDIHZMCTVYKSO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.17, ALogP 1.6, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: BASUDFHBDFRKSA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): CN(C)C=O.Cc1ccc2[nH]c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2c1
InChIKey: REZOVNQUDKRIFP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.51
Compound (SMILES): CN(C)C(=O)Oc1ccc(Br)c2ccccc12
InChIKey: LYUOLDGFDPVZLE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C\NN2CCOCC2)C(=O)NC1=S
InChIKey: AGNHSVIMDAJRQO-HJWRWDBZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.35, ALogP -0.86, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: JIWVIXUABSSILF-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 391.25, ALogP 5.15, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIKey: HYUUOECEUSDWTC-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 279.36, ALogP 2.76, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2
InChIKey: PDXRTRJOMOJYDE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 289.36, ALogP 2.02, HBA 6, HBD 1, PSA 55.21, QED 0.9
Compound (SMILES): CCCCn1nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1OCC
InChIKey: UTJVIOPWRGFUOA-HNNXBMFYSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)n2)o1
InChIKey: SGZLSBWGNCQYJP-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 400.4, ALogP 2.61, HBA 9, HBD 1, PSA 116.55, QED 0.48
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1
InChIKey: MYZFNWIQXBRFCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.56, ALogP 2.45, HBA 7, HBD 0, PSA 63.49, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: SBGVIGOCZONVOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.53, ALogP 2.19, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: MRSOOIDRFCRZFM-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.47, ALogP 1.66, HBA 7, HBD 2, PSA 109.44, QED 0.66
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2nc1O)CC1CCCO1
InChIKey: BWFMJJZTNSLSBR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.6, ALogP 3.93, HBA 8, HBD 1, PSA 105.51, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIKey: BEBQQBLFAGSKOM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.41, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccccc1-c1ccccc1
InChIKey: KKMRSRQJJJEGNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 296.37, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1
InChIKey: KOGOCMJYQFVZAJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.44, ALogP 2.73, HBA 8, HBD 1, PSA 95.07, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1OC
InChIKey: WEYRMGPIWPNMSQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1
InChIKey: KYTXDRYTUYOZKT-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.4, ALogP 1.5, HBA 8, HBD 1, PSA 85.59, QED 0.84
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1
InChIKey: UMWGVLOTCIHTLO-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 391.47, ALogP 4.08, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCC1Cc1ccco1
InChIKey: YFLRKXISNOEIDD-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 318.8, ALogP 4.47, HBA 2, HBD 2, PSA 54.27, QED 0.87
Compound (SMILES): Cc1cc(C)n2c(SCc3nnc(-c4cccs4)o3)nnc2n1
InChIKey: NXFZTPXOJAYGEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.43, ALogP 3.14, HBA 9, HBD 0, PSA 82, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OC(C)C)cc2)n1
InChIKey: DINYEWWUIROEMY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.32, ALogP 3.05, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1
InChIKey: SGBQLXNXNADYMJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 470.55, ALogP 5.44, HBA 8, HBD 0, PSA 83.04, QED 0.23
Compound (SMILES): CCCCCC(=O)NNC1CC(=O)N(c2cccc(OCC)c2)C1=O
InChIKey: MPNYORBZWMOPLD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 1.92, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccn1
InChIKey: FVVORNCXHXLNPM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: INZTWJSSAGTCRH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.33, ALogP 2.07, HBA 4, HBD 1, PSA 50.78, QED 0.86
Compound (SMILES): Cl.c1cc(Nc2ncnc3sc4c(c23)CCC4)ccn1
InChIKey: HNSZGXWHELRPFF-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 268.35, ALogP 3.32, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)n(C)c(=O)n2C
InChIKey: GWEISKMVMZEFNH-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 345.42, ALogP 2.01, HBA 5, HBD 0, PSA 64.31, QED 0.73