lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CN(CC)CC)cc2)cc1
InChIKey: YTNVBTZPJWURHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.56, ALogP 4.04, HBA 5, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): O=C1C(C2=NC(C(=O)O)C3C(=O)N(c4ccc(Cl)cc4)C(=O)C23)=C(O)c2ccccc21
InChIKey: IKQRYDBQZGXJIW-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 436.81, ALogP 2.52, HBA 6, HBD 2, PSA 124.34, QED 0.71
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: CVNFAHUWZOMTIY-ANYBSYGZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIKey: NJWUHLOOLLYOSU-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.43, QED 0.6
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC2CCCCC2)n1
InChIKey: ANPGSMCYEYNRKL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.45, ALogP 2.45, HBA 6, HBD 2, PSA 84.73, QED 0.87
Compound (SMILES): CSc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1
InChIKey: WDERZBUQGWLODL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.58, ALogP 4.13, HBA 4, HBD 1, PSA 31.4, QED 0.58
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2ccc(C)c(C)c2)N1
InChIKey: VNHWKVLJCWGPDC-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 311.45, ALogP 4.18, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): CCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: HIMKWLBSERFADY-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 289.2, ALogP 2.97, HBA 3, HBD 2, PSA 59.1, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1
InChIKey: WIHUONAVWKFJJC-KGENOOAVSA-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 433.46, ALogP 4.46, HBA 5, HBD 2, PSA 114.48, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIKey: BOUZPSZSCRIVIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 2.54, HBA 6, HBD 0, PSA 86.05, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIKey: KIZKREIEKANPEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.83, ALogP 3.85, HBA 7, HBD 1, PSA 116.36, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: GVSTYNSGSYOUEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.47, ALogP 2.68, HBA 5, HBD 0, PSA 62.63, QED 0.85
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC
InChIKey: JLSLZBCBNKGSPP-RMKNXTFCSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.54, ALogP 3.73, HBA 4, HBD 1, PSA 36.97, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NN=C(S)Nc2c(Cl)cccc2Cl)cc1
InChIKey: ZAHYKMGEMXWCAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.32, ALogP 3.89, HBA 3, HBD 3, PSA 70.56, QED 0.32
Compound (SMILES): CC(=O)O.COc1ccc2nccc(/C=C/c3ccnc4ccc(OC)cc34)c2c1
InChIKey: VMKQUODOFZERKS-BJILWQEISA-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 342.4, ALogP 4.97, HBA 4, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1
InChIKey: GFQNWKJLSYSTGO-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 462.34, ALogP 6.45, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): Nc1cc(-c2ccco2)no1
InChIKey: MKXZGFIJQYOAAA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 150.14, ALogP 1.52, HBA 4, HBD 1, PSA 65.19, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br
InChIKey: SLVZCCAZHUWUNK-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 394.29, ALogP 3.43, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(Br)o1
InChIKey: PIPHKYPWUVGDBU-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 379.28, ALogP 4.35, HBA 3, HBD 2, PSA 58.03, QED 0.51
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1
InChIKey: KNYJGUGUZNCXSC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.58, ALogP 3.57, HBA 9, HBD 0, PSA 95.78, QED 0.28
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCOCC2)CC1
InChIKey: BEDWAXDWZAFXKE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.01, ALogP 3.35, HBA 6, HBD 1, PSA 70.84, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1
InChIKey: YIPJUFZGMOPEIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.59, ALogP 3.48, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3C2=O)cc1C
InChIKey: ZQCBWVJVVANREM-UQQQWYQISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.59, ALogP 4.53, HBA 7, HBD 2, PSA 121.36, QED 0.28
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)Cc1cscn1
InChIKey: SXBIXBCMSIGHAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.29, ALogP 2.29, HBA 5, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CN(Cc1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1
InChIKey: CRMZIAJNEPXBMS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 315.37, ALogP 3.61, HBA 5, HBD 1, PSA 79.5, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccn2)cc1
InChIKey: MTOCDBQCUACZID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 3.26, HBA 6, HBD 1, PSA 88.32, QED 0.61
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
InChIKey: UDKALAXQAALXOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.85, ALogP 3.01, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1
InChIKey: AXJLSBXWFDATBZ-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 427.46, ALogP 2.15, HBA 6, HBD 2, PSA 108.63, QED 0.67
Compound (SMILES): CSc1nc2n(n1)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: WAHMAFPGCLVVII-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 3.73, HBA 7, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12
InChIKey: ABPHLWTZNRABDN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.19, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCN1CCOCC1
InChIKey: FALDMNVTRFXNIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.61, ALogP 5.01, HBA 7, HBD 1, PSA 72.21, QED 0.33
Compound (SMILES): COCCNc1oc(COc2cccc(C)c2)nc1C#N
InChIKey: VMEJAVPBPGNWRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.32, ALogP 2.49, HBA 6, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(OC)c1
InChIKey: OZXBLABFZFSYBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.56, ALogP 3.45, HBA 6, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2
InChIKey: VQWHFTVRVUGZBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.66, ALogP 5.29, HBA 8, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: IIRGMCJEZDOTOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.37, ALogP 4.38, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1
InChIKey: FEESEYQAWPFCPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.99, ALogP 3.73, HBA 5, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: PTJJHGMNKVNERS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 2.43, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c3cnccn23)cc1
InChIKey: ROELSGOQAKWUPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.26, ALogP 1.89, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1
InChIKey: CBQHZWWCMNWOBU-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 402.5, ALogP 3.54, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21
InChIKey: WFUUIWOZBATLTO-YBEGLDIGSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.37, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccsc2)C2=C(O)CC(c3ccccc3)CC2=N1
InChIKey: ALHQNZLACBUYGW-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 458.56, ALogP 6.73, HBA 4, HBD 2, PSA 61.69, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccoc1C
InChIKey: KYNCAVWXFPWLDN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 3.98, HBA 6, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1
InChIKey: PMVMZHXCYPLPCF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.3, ALogP 4.1, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: ONLMRIYNWGCRLQ-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 441.24, ALogP 4.83, HBA 5, HBD 1, PSA 98.54, QED 0.26
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(F)cc3)o1)n2C
InChIKey: IUYMKQKTHINEKM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.4, ALogP 3.29, HBA 6, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C
InChIKey: KBBKLRWVHBMSDT-VXLYETTFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.47, ALogP 3.5, HBA 7, HBD 2, PSA 127.17, QED 0.43
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc12
InChIKey: CVIUMGCPNZDTIU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): N#Cc1cc2c(nc1S)CCCC2
InChIKey: IAUSXQDCCZQHQE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.27, ALogP 2.12, HBA 3, HBD 1, PSA 36.68, QED 0.64
Compound (SMILES): Br.O=C(Nc1ccc(F)cc1)C1=CC(=O)N2CCN=C2S1
InChIKey: YJHUQNBDAHXYLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.31, ALogP 1.59, HBA 4, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1Cl
InChIKey: PFZBYTVPWVPZDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.85, ALogP 4.06, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C
InChIKey: CVOWDWYYTPFKEU-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 350.44, ALogP 2.4, HBA 5, HBD 1, PSA 89.27, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIKey: ACRYOSHVBPNPTB-ZROIWOOFSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4964 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.5, ALogP 2.48, HBA 6, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIKey: MBOMIBCCLLAQMB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.47, ALogP 3.29, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1
InChIKey: INLYUQWKXNNRLV-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 391.47, ALogP 3.45, HBA 6, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1
InChIKey: SUHUPCSFUAVJMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.16, ALogP 2.85, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1cccnc1Cl
InChIKey: ZAXPEXGFZFPJTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.77, ALogP 2.48, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: ZLAMWOTWAMBKOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.87, ALogP 4.36, HBA 5, HBD 1, PSA 92.55, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Br)o1
InChIKey: NHXAFGFCGBWIKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.06, ALogP 1.25, HBA 3, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): CCCOC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1
InChIKey: QKASEKZXZDTUAA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 3.05, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): CCc1c(C(=O)Nc2cc(C)cc(C)c2)[nH]c(C)c1C(C)=O
InChIKey: CLFISPSBTWARRN-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 298.39, ALogP 3.96, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): O=C(CN(C(=O)c1cc2c(s1)CCC2)C1CCCC1)NCc1cccs1
InChIKey: OGAQJPSWOZXUGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.56, ALogP 4, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(C3CCCO3)s2)c(Br)c1
InChIKey: SXIYRWOTKCBNSF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.28, ALogP 3.48, HBA 6, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccncc1)C2=O
InChIKey: OMJQCRYAFOMMKI-UVTDQMKNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1cccs1
InChIKey: JYAUVKBJBWYBCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.52, ALogP 3.27, HBA 7, HBD 1, PSA 102.01, QED 0.47
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: LEMVBQTYDWNOQX-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 327.38, ALogP 1.8, HBA 5, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1nncc2ccccc12
InChIKey: PSMRGDTVEWXOBS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.3, ALogP 4.23, HBA 5, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1N=C(S)NCc1ccco1
InChIKey: BVIYINQMHUCVGV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 4.77, HBA 5, HBD 3, PSA 85.09, QED 0.29
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(N(C)C)cc3)=NO2)c2ccccc12
InChIKey: FAZYZOFOMMIOPK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): Nn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1
InChIKey: ZQJZPYFQFFXKEO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.34, ALogP 2.62, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): NC1=NC(=Nc2cccc(S(N)(=O)=O)c2)c2ccccc21
InChIKey: VRAJSLJLQFFFQI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 300.34, ALogP 1.13, HBA 4, HBD 2, PSA 110.9, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1C
InChIKey: ISAYRDBWTLRBCC-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 276.34, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(N=C(S)Nc3ccccc3)=N2)c1
InChIKey: YJJYTAAMBBOPDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.63, HBA 3, HBD 2, PSA 39.99, QED 0.46
Compound (SMILES): COc1ccccc1OCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIKey: ITLHIDIRQNKPHC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.46, ALogP 5.51, HBA 5, HBD 1, PSA 84.49, QED 0.42
Compound (SMILES): Cc1cccc(CN2CCC(CNC(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1
InChIKey: JFQVJBCGULKOJJ-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 459.62, ALogP 2.15, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): Cc1ccc(N=NC2=C(O)OC(C)(C)OC2=O)c(C)c1
InChIKey: XAIMMNFAFURVIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 3.42, HBA 6, HBD 1, PSA 80.48, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3ccnn3C(=O)Nc3ccccc3)cc2)CC1
InChIKey: SRZYDFRYSQQTCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.38, HBA 5, HBD 1, PSA 53.4, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)COc2ccccc2-c2ccccc2)cc1
InChIKey: ZCOIQORFVUATMW-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 331.42, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIKey: AUTHTXBHWXVVRN-HNNXBMFYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.6, ALogP 4.34, HBA 6, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: JRDRKASSSVWRMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.36, ALogP 3.81, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): CCCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O
InChIKey: WLOIYLPELJKCOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.49, HBA 4, HBD 1, PSA 58.1, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2Cl)c1C
InChIKey: JUBMATALTIHHFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)c1
InChIKey: RWGYTWUWBNWSAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.52, ALogP 5.33, HBA 7, HBD 0, PSA 64.8, QED 0.4
Compound (SMILES): CC(=C\C(=O)O)/C(=C/c1ccco1)C(=O)O
InChIKey: GMACEYJBIPRXGU-BEDCHXNXSA-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 222.2, ALogP 1.78, HBA 3, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): N=C(NOC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: BCGDWRLQOZOLGU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.25, ALogP 2.51, HBA 3, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: DNMRRUFCNHHDEY-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 459.38, ALogP 2.87, HBA 6, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): c1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCCCC3
InChIKey: AIZFURKCXXCIDT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.47, ALogP 2.7, HBA 6, HBD 1, PSA 50.28, QED 0.87
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1
InChIKey: AQXDXDYGRPRYCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 4.98, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(C(C)C)s1
InChIKey: CXGSHGMRWYQWIS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.36, ALogP 3.31, HBA 5, HBD 2, PSA 76.14, QED 0.91
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: LKDZAKCWEHQYSW-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 = 3269.47 nM (pChEMBL 5.489999771118164)
Descriptors: MW 445.48, ALogP 2.89, HBA 8, HBD 2, PSA 111.28, QED 0.36
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1
InChIKey: FOTKUFAVUIQQFF-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 282.33, ALogP 2.9, HBA 6, HBD 0, PSA 56.21, QED 0.72
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCCN(C)CC3)nc12
InChIKey: MDTPHHDYNVTZOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 2.7, HBA 5, HBD 0, PSA 37.83, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIKey: IXIYOMXXGKMBNX-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.46, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.93