lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)=C1CCCCC1
InChIKey: SCRSKSPJJAAQPD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 246.35, ALogP 3.22, HBA 2, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): Cc1cccc(C2=Nc3c(c(=O)[nH]c(=O)n3-c3ccc(F)cc3)C(C(F)(F)F)(C(F)(F)F)N2)c1
InChIKey: BRBFGWMPLCCHKY-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 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: WYBXKZVVTWMPFH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.4, ALogP 3.67, HBA 6, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)c2C(N)=O)c(C)c1
InChIKey: QWVKCOKZBKCSRU-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 342.46, ALogP 3.7, HBA 4, HBD 1, PSA 73.05, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1
InChIKey: GRXRJPXJJFJKST-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.29, ALogP 2.44, HBA 5, HBD 0, PSA 72.39, QED 0.68
Compound (SMILES): Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1
InChIKey: ZQVZONMXPPLIDC-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 343.48, ALogP 4.11, HBA 6, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: DQFOANFRJRRJHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: QWCRQEPHTAQVKI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.57, ALogP 3.25, HBA 6, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1F
InChIKey: YZJONONENOKUIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.24, ALogP 3.02, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCOc1ccc(CN(Cc2ccco2)C(c2cccs2)c2nnnn2C(C)(C)C)cc1
InChIKey: XZDFNIDCZGYSMU-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 451.6, ALogP 5.27, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: RWTQLBCLTRYZHB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.88, HBA 4, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F
InChIKey: UZIJVCHJJSDCHH-UFDHTVHMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 1, PSA 108.5, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCOCC3)c2c1
InChIKey: LFRSBDOXUPSINQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.35, ALogP 2, HBA 4, HBD 1, PSA 54.56, QED 0.87
Compound (SMILES): CCn1c(S)nnc1CCn1c2ccccc2c2ccccc21
InChIKey: ZVBADQKLRMSUAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.44, ALogP 3.94, HBA 5, HBD 1, PSA 35.64, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1
InChIKey: PWZUZESHLMHRJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 2.45, HBA 5, HBD 2, PSA 91.67, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: RRHUDFOAHDZFEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: OKGNUWGOCBGENV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): NNC(NN)NN.n1n[nH]c(-c2nnn[nH]2)n1
InChIKey: YTEYZLRUODXJLZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 244.23
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1
InChIKey: DPKUQYJAPFRWMP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.29, ALogP 3.24, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12
InChIKey: IJQVLMCYHBBANM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 3.74, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCc2ccc(F)cc2)c1
InChIKey: KEQQMHADCZMDJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 3.97, HBA 2, HBD 2, PSA 41.46, QED 0.38
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1
InChIKey: DXTZJEWNMPTQKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 2.51, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C
InChIKey: UBFAQZOEXHIABQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 2.5, HBA 6, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3nnc4ccccn34)c1)OCOC2
InChIKey: ZSRNFDIKJFSVFF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.35, ALogP 2.8, HBA 8, HBD 0, PSA 91.79, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: GXPGBDXJPLZGMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LOYNCJNKZOSRLQ-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 470.6, ALogP 2.74, HBA 9, HBD 1, PSA 94.16, QED 0.56
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIKey: VCCTWLGOGQDHKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.49, ALogP 2.41, HBA 9, HBD 2, PSA 137.16, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)ccc1Br.Cl
InChIKey: DKFPSJIMGKCMAI-HAAWTFQLSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.4, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCOc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: LGGGUQCRIDQESW-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.44, ALogP 3.2, HBA 5, HBD 0, PSA 79.63, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1
InChIKey: MRURCMPFAUQJND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.44, ALogP 4.62, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCC1
InChIKey: MQNVJFPUBRZDJQ-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 480.61, ALogP 4.25, HBA 9, HBD 1, PSA 106.26, QED 0.45
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Cl)cc1
InChIKey: UGKSJDNLHVOGDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.85, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1
InChIKey: FJZUEBJWJVUBJQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.58, ALogP 5.52, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Cl)cc1Br
InChIKey: GSKFOCKLAVDXHB-WEVVVXLNSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 504.81, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.44
Compound (SMILES): c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1
InChIKey: HJMHKNVUXQZNFV-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 342.4, ALogP 4.14, HBA 8, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIKey: MAMFBFWTZVMJFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.34, ALogP 3.5, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2ccccc2N1
InChIKey: OWPGFGINMMJTRW-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 474.52, ALogP 3.66, HBA 6, HBD 1, PSA 84.3, QED 0.35
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21
InChIKey: BZAFTUDRKGAWOP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.55, ALogP 2.46, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIKey: AAOVIASUJQDFNR-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.42, ALogP 3.34, HBA 8, HBD 1, PSA 86.98, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)Cn2cccc2)c1
InChIKey: VAHZXHXUGUXTNY-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 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COc1ccc2nc(C)c(C(=O)OCCN(C)C)cc2c1.Cl
InChIKey: XMJCCHLNIMCBHD-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 288.35, ALogP 2.27, HBA 5, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(O)cc1
InChIKey: XCJROHKHSORARX-PKNBQFBNSA-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 375.34, ALogP 3.76, HBA 7, HBD 1, PSA 111.4, QED 0.43
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)no2)c(Cl)c1
InChIKey: OHQQKQLUJDTKBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.87, ALogP 3.79, HBA 6, HBD 1, PSA 93.48, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: KEUNBGIRBGQKDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.5, ALogP 4.02, HBA 4, HBD 0, PSA 47.24, QED 0.69
Compound (SMILES): O=C(Nn1cnnc1)c1csc2ccccc12
InChIKey: YUQZZTXHWAMNSK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 244.28, ALogP 1.88, HBA 5, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2n1
InChIKey: UNPKFFDRRLZODH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)N=C1C
InChIKey: YRKTXSRZHPUTDL-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.87, ALogP 3.21, HBA 7, HBD 2, PSA 118.2, QED 0.67
Compound (SMILES): Cc1nc(N)sc1C(=O)Nc1ccccc1.Cl
InChIKey: UGFIKXPFQBSCCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.3, ALogP 2.29, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): C=CCNc1nc(-c2c[nH]c3c(CC)cccc23)cs1
InChIKey: DOWJJMQPPFIWML-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.4, ALogP 4.45, HBA 3, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: HHHGXNDAYPHNDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.54, ALogP 2.86, HBA 7, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC
InChIKey: XRYCVCBLLGGICQ-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 431.53, ALogP 3.11, HBA 6, HBD 2, PSA 102.42, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1
InChIKey: CWTZVDGSHYUWQU-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 329.36, ALogP 2.98, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: PFJDENDHABSGHV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.58, ALogP 3.99, HBA 7, HBD 0, PSA 76.57, QED 0.57
Compound (SMILES): N#CCSc1nc2c(cc1C#N)CCCCCC2
InChIKey: YUPFXTDYQZUYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.36, ALogP 3.23, HBA 4, HBD 0, PSA 60.47, QED 0.76
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: AYZGWEKAEBRZTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.68, ALogP 3.1, HBA 8, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(Br)cc1
InChIKey: XENIXRYNSKYFDO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  13333.3 nM (pChEMBL 4.875)
Descriptors: MW 368.21, ALogP 1.99, HBA 4, HBD 3, PSA 83.37, QED 0.56
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: KHIOOXLNHCBFME-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 299.38, ALogP 1.76, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)COCc1ccco1
InChIKey: OWDMIQXDKRXXDK-HBTCSRNFSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.53, ALogP 3.79, HBA 7, HBD 1, PSA 80.32, QED 0.47
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3cccs3)c(O)nc2c1
InChIKey: FXYXHGXOKRDIKK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.39, ALogP 2.98, HBA 5, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1O
InChIKey: DYGVQWXYQBBUKD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 2.17, HBA 8, HBD 2, PSA 111.79, QED 0.82
Compound (SMILES): CN(C)/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: IRSZUHDOLCNHFN-POHAHGRESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 285.13, ALogP 2.7, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2ccco2)c1
InChIKey: XBHNUICOKRTLIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.39, ALogP 2.9, HBA 6, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c(C)c1
InChIKey: PTWDFPACSDMEBH-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 465.56, ALogP 4.04, HBA 6, HBD 1, PSA 81.81, QED 0.41
Compound (SMILES): Cc1ccccc1C1=Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: SUKHUYQBIIHSFF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccco2)C(=O)NC1=S
InChIKey: BVLXBSJBJYWXAG-FMIVXFBMSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 < 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.35, ALogP 2.42, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCCCCC1
InChIKey: MSDHQMGFSHFUJW-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 291.35, ALogP 3.83, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2ccco2)on1
InChIKey: NZMDZPXWHISYGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.26, ALogP 2.26, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): C=CCNC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: WUMXEBJGFAWATM-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 289.36, ALogP 2.04, HBA 6, HBD 1, PSA 55.21, QED 0.87
Compound (SMILES): Cc1cc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)on1
InChIKey: WLLCOEPPBAQDEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.39, ALogP 3.37, HBA 7, HBD 0, PSA 94.49, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(SCc3cccc(Cl)c3)nc3ccccc23)cc(OC)c1
InChIKey: QNBPLKQJJDSAKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.95, ALogP 6.34, HBA 6, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1
InChIKey: YYRKWRJDRXDEEE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 1.3, HBA 6, HBD 0, PSA 53.74, QED 0.63
Compound (SMILES): CC(=O)OC(C(=O)NCc1ccco1)c1cccnc1
InChIKey: FDEQNVNOLDKJGE-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 274.28, ALogP 1.6, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(C)C(=O)N2CCCCC2)cc1
InChIKey: NNWDDNNGHIGRAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.43, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCCc1nc2[nH]nc(N)c2c2c1CCC2
InChIKey: XWMBTDGQQVXIHW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.31, ALogP 2.37, HBA 3, HBD 2, PSA 67.59, QED 0.85
Compound (SMILES): CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(OC)cc3)c2c1N
InChIKey: DNARENLDZDONDN-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 642.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.46, ALogP 4.61, HBA 6, HBD 1, PSA 74.44, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)c(C)c1
InChIKey: LNLPPLUFMNGGSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCO.CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: UGNZWUYSXZJMCK-LDXVYITESA-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 305.34, ALogP 1.63, HBA 6, HBD 1, PSA 113.77, QED 0.84
Compound (SMILES): CCn1cc(C(=O)NC2CCCCC2C)c(=O)c2ccc(C)nc21
InChIKey: FYRPSZRYNBZOMD-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 327.43, ALogP 3.03, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1
InChIKey: HCUOZUMKKMMKNK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 5516.89 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.52, ALogP 3.35, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1
InChIKey: BFXQLVOIGMTRRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 3.79, HBA 5, HBD 1, PSA 51.26, QED 0.85
Compound (SMILES): CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1
InChIKey: JTLLWYHHWFGIPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 4.2, HBA 4, HBD 1, PSA 59.47, QED 0.58
Compound (SMILES): CCN(CC)CC.CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21
InChIKey: SFDAGFLWVBXFMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.45, ALogP 3.66, HBA 6, HBD 1, PSA 42.72, QED 0.73
Compound (SMILES): O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2
InChIKey: YDMSUGQOLAJDKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 41917 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.21, ALogP 3.52, HBA 4, HBD 2, PSA 79.53, QED 0.87
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COc1ccccc1
InChIKey: MRWIAATXNSIRNK-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 299.33, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccccc1-n1cccc1
InChIKey: UXNLIKVLGGBMQI-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 409.24, ALogP 5.35, HBA 4, HBD 2, PSA 82.74, QED 0.45
Compound (SMILES): COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Cl
InChIKey: CWGCYJGOFZYJAU-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 335.64, ALogP 4.74, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F
InChIKey: ZDKRIBYZAMGSTF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.52, ALogP 3.67, HBA 7, HBD 0, PSA 58.79, QED 0.49
Compound (SMILES): CCCCN1Cc2c(nc3cc(-c4ccco4)nn3c2O)C1=O
InChIKey: VTZIKJMBHSRBMV-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 312.33, ALogP 2.45, HBA 6, HBD 1, PSA 83.87, QED 0.8
Compound (SMILES): CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-RQJHMYQMSA-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 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49