lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1C
InChIKey: XAYZRROKAIVIKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): c1ccc(CCc2nc(-c3ccccc3)no2)cc1
InChIKey: HSYBBVYQVLUDBT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.3, ALogP 3.52, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCC/C=C/C1C(=O)C2OC2C2(OCC(CC)(CC)CO2)C1CO
InChIKey: TWGDZVIUZPIUAD-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.44, ALogP 2.47, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1
InChIKey: GFEQHJNAMUEPCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.47, ALogP 3.95, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): O=C(Cc1ccsc1-c1ccccc1)NO
InChIKey: BAMGMLIGVKFSBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.29, ALogP 2.46, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIKey: FJGNHALODPZTPM-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 289.72, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)NCCc1ccccc1
InChIKey: XNTCCZSEOBWWSD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.48, ALogP 2.92, HBA 7, HBD 2, PSA 92.93, QED 0.36
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2ccncc2)CC1
InChIKey: SEAXKYBMSYYXNK-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 311.39, ALogP 2.44, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4)c(C)nn23)c1N
InChIKey: WDHHFXIKDIICFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.42, ALogP 2.96, HBA 8, HBD 1, PSA 100.33, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1Cl
InChIKey: NAUWSYPQBKZNOI-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 447.97, ALogP 6.2, HBA 2, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccccc1
InChIKey: PVYIYJBOOYMALO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.33, ALogP 0.76, HBA 6, HBD 2, PSA 72.68, QED 0.68
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C)c3n2)cc1
InChIKey: WILALIOBOFTYAC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.35, ALogP 3.47, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nn2cnc3scc(-c4cccs4)c3c2=O)c(O)c1
InChIKey: DSYKNRXNEDUHOU-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 383.45, ALogP 3.58, HBA 7, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIKey: YBCXBMHVOYKBMM-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 344.32, ALogP 2.75, HBA 7, HBD 1, PSA 121.76, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: QMJWZUZNOMIJLI-CCEZHUSRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.98, ALogP 4.93, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)O)cc3)nc2c1
InChIKey: FYYJMXLDVRNELC-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 468.92, ALogP 4.83, HBA 6, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): Cl.Fc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1
InChIKey: YWERUBKGMBOJDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.52, ALogP 3.23, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VVGCVXMDNGFGPP-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 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2O)N1CCOCC1
InChIKey: YXMBQPICVDQPEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.35, ALogP 1.4, HBA 5, HBD 1, PSA 83.22, QED 0.91
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: CGHLTFHKPDGLMA-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 402.45, ALogP 4.86, HBA 5, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: DZLBAHHMLMPIDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 262.29, ALogP 2.59, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(-n2nnnc2C(=Cc2ccc(N(C)C)cc2)c2nnnn2-c2ccc(C)cc2)cc1
InChIKey: PZUDJZVJDYDDFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.55, ALogP 3.91, HBA 9, HBD 0, PSA 90.44, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCc3cccnc3)nc(=O)n1CC2
InChIKey: VXGKKGMHLPDGHP-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 365.39, ALogP 2.46, HBA 7, HBD 0, PSA 75.47, QED 0.69
Compound (SMILES): COCCNC(=O)CSCc1c(F)cccc1Cl
InChIKey: YOJIITBMZHKKEL-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 291.78, ALogP 2.47, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1c(C)nn2C
InChIKey: FUPFZEXYKYISAI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.45, ALogP 1.84, HBA 6, HBD 0, PSA 63.37, QED 0.68
Compound (SMILES): CCCN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1
InChIKey: NMRZQUUJBDMTEU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1cccs1
InChIKey: HXIGHGWYYQERKO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.25, ALogP 4.9, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-WEHAQSKHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
InChIKey: DJVOGIYZYRLJHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.35, ALogP 2.43, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COCCNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
InChIKey: BYNADIAXOKOBFD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.78, ALogP 3.42, HBA 5, HBD 2, PSA 58.79, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1
InChIKey: SYAMLBZEQGALHF-MDZDMXLPSA-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 471.54, ALogP 3.79, HBA 7, HBD 1, PSA 114.88, QED 0.56
Compound (SMILES): CCc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: PRCKGPKGLNUWJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.44, ALogP 4.64, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1c(O)nc(C)c2c1CCCC2
InChIKey: MCVQZEIYWZQXKB-VAWYXSNFSA-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 323.39, ALogP 3.88, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1
InChIKey: PMUHFTCPDVPMRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.46, ALogP 6.22, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)C3CCCCC3)cc2N)cc1
InChIKey: GKIRIDFGVQWJQP-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 363.44, ALogP 2.5, HBA 7, HBD 1, PSA 104.28, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)ON=C2CCN(C)CC2)cc1.Cl
InChIKey: GVYFLVHUSRVNSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.36, ALogP 2.71, HBA 5, HBD 0, PSA 51.13, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1
InChIKey: AMLCNIMBPGKJHH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.48, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC1CN(c2ccnc3cc(Cl)ccc23)CC(C)O1
InChIKey: KRWMDOOKRDVCKN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.77, ALogP 3.5, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1OC
InChIKey: MATZPXQXDZLBIB-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.86, ALogP 4.45, HBA 7, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(S)=Nc2ccc3c(c2)OCO3)cc1
InChIKey: PCWMEJCLLUUVOT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.44, ALogP 2.35, HBA 5, HBD 3, PSA 89.02, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc32)n(-c2ccccc2)n1
InChIKey: RBCXSMRMGKSERS-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 303.37, ALogP 3.38, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)c1
InChIKey: PGZFZNLMUHRXJA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.47, ALogP 2.91, HBA 4, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1
InChIKey: QQLHSULFALKJSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.24, ALogP 3.9, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): COC(CN(C(=O)CCl)C(C(=O)NC1CCCC(C)C1C)c1ccc(C)cc1)OC
InChIKey: PIKJKAFHTIVREA-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 439, ALogP 3.66, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc1ccccc1
InChIKey: YDYHNNGLCVRJPA-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.57, ALogP 2.79, HBA 8, HBD 0, PSA 81.85, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UDXUPPXSVWQVKV-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 330.45, ALogP 3.95, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): C=CCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1
InChIKey: UDDCYCCMVCYADO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.32, ALogP 2.32, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): CCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: STUHPJJUGOREGB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 1.88, HBA 4, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: AXBZPQPYSRGTLU-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 410.43, ALogP 4.68, HBA 8, HBD 1, PSA 112.55, QED 0.44
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N)C2=O)cc1
InChIKey: WGEGMIILLWSJIS-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 234.25, ALogP 0.68, HBA 4, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: HIHIXKSRLBHGTR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.43, ALogP 4.18, HBA 5, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)n2nc(C)nc2n1
InChIKey: YJTBZAIQVCAIKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.28, ALogP 3.5, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)coc2c1
InChIKey: YLXCMBYLIQQNGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 4.65, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CCc1nc(N(CC)CC)c2oc3ccccc3c2n1.Cl
InChIKey: OKNUIPSZXBWRNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.35, ALogP 3.78, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): CCOc1ccc(NC(c2ccccn2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: XOGDFOOUIBBNCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.39, ALogP 2.83, HBA 7, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: AVGNSIGKRDWKBJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.29, ALogP 5.48, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1
InChIKey: DCHQETFIZCXJJE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.41, ALogP 1.41, HBA 5, HBD 3, PSA 112.93, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VLAVAJDCIDKMDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.28, ALogP 4.66, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccccc2)CC1
InChIKey: WGFUNXCKFXXEAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.37, ALogP 1.65, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1n[nH]c(Sc2ccccn2)c1[N+](=O)[O-]
InChIKey: ZLKDMPIVTPKSDD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.26, ALogP 2.17, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(C(=O)N4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)cc3)c3ccccc23)c1
InChIKey: ULXSBKOKTHSOTH-RCZVLFRGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 527.63, ALogP 5.77, HBA 6, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): Cc1ccc(N=C(S)Nc2cc(C)on2)cc1
InChIKey: QKVKGIHFCNXPHL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.32, ALogP 3.32, HBA 3, HBD 2, PSA 50.42, QED 0.49
Compound (SMILES): CCOc1ccc(NC=C2C(=O)CC(c3ccco3)CC2=O)cc1
InChIKey: LVMKDGQXYCGIMF-VBKFSLOCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.36, ALogP 3.69, HBA 5, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NN=C(S)Nc2ccccc2)C1=O
InChIKey: VZUVHVQZSXIWCL-OUKQBFOZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.44, ALogP 1.82, HBA 5, HBD 4, PSA 102.9, QED 0.12
Compound (SMILES): Sc1ncnc2sc(Nc3ccccc3)nc12
InChIKey: NILOVPWVTIMRFW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.35, ALogP 3.12, HBA 6, HBD 2, PSA 50.7, QED 0.55
Compound (SMILES): Fc1ccc(NC(S)=Nc2nccs2)cc1
InChIKey: ZFAMDCCGNXBKRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.33, ALogP 3.31, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCC3)CC1
InChIKey: LQEZDOQDGCZXNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.87, ALogP 3.5, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: DQMSYSRBZLUPMF-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 463.58, ALogP 4.03, HBA 6, HBD 1, PSA 109.62, QED 0.47
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C
InChIKey: GXHWJQKHWVCBEJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.39, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cc([N+](=O)[O-])cn2)n1
InChIKey: UPKSZQXLTBLWIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.74, ALogP 0.51, HBA 8, HBD 2, PSA 136.98, QED 0.57
Compound (SMILES): CCC(C)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: MIKQUFDWYPJBFH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.35, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: QSBKETHUHHJHCB-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 271.7, ALogP 3.45, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
InChIKey: XMKNRVHIPPOVTD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.53, ALogP 1.69, HBA 8, HBD 3, PSA 149.87, QED 0.59
Compound (SMILES): CCC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O
InChIKey: FYFOQYSCXOKLBW-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 340.81, ALogP 4.2, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc(O)nnc3-c3ccccc3)CC2)cc1
InChIKey: YHKHYGKIRSNGOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 3.12, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CC(CCc1ccccc1)NC(=S)NC(=O)c1ccco1
InChIKey: XCHQMVXTQRLIAC-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 302.4, ALogP 2.91, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): COC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O
InChIKey: SDBMSACEOBLVCY-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 323.27, ALogP 1.49, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1)NCc1ccco1
InChIKey: RHJUVGGSVOQBGO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.52, ALogP 3.85, HBA 4, HBD 3, PSA 86.61, QED 0.53
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(F)cc3)=C1NC2=O
InChIKey: BGDWOKLMDLYXBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 4.76, HBA 4, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])s1
InChIKey: YJMCLZCSFUBDQP-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 397.43, ALogP 1.93, HBA 7, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): CSc1nc(O)c2c3c(sc2n1)CC(C)CC3
InChIKey: KYCIBULSMXKPMV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.39, ALogP 3.24, HBA 5, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2cccs2)n1Cc1ccco1
InChIKey: OOEKANWELYHCMY-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.5, ALogP 5.25, HBA 6, HBD 0, PSA 43.85, QED 0.44
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Br)s1
InChIKey: LUQHYSXMPGKDPT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: JUURSVLUIGZMCZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 312.37, ALogP 3.65, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VWZDTZHYRYPGHC-XMHGGMMESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31350 nM (pChEMBL 4.504000186920166)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIKey: YYPXJDJAZRJKRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.55, ALogP 3.72, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: LABZJLLLVUEJIV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.34, ALogP 2.68, HBA 4, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccnc2)N2CCC1CC2
InChIKey: QCIUVDYZQNETIG-WQLSENKSSA-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 214.27, ALogP 1.72, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CCCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2
InChIKey: VRXKMDNHYPDTQD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.59, ALogP 6.3, HBA 7, HBD 2, PSA 85.25, QED 0.36