lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nnc(-c2cc3c(ccc4ccccc43)oc2=O)s1
InChIKey: LZUYOBPODMYXRL-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 295.32, ALogP 3.05, HBA 6, HBD 1, PSA 82.01, QED 0.43
Compound (SMILES): Cc1ccc(OCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: GOKACLFGOPQXAN-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 365.43, ALogP 3.2, HBA 5, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIKey: NMWQDRUGLQRCNM-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 337.76, ALogP 2.78, HBA 6, HBD 1, PSA 94.32, QED 0.84
Compound (SMILES): CCOc1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1
InChIKey: QPTDKRVDYWYXAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 5.51, HBA 6, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(-c2cccs2)on1
InChIKey: LWAJJHQMOOVUIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.21, ALogP 4.42, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cccnc2)cs1
InChIKey: BEIBIUIBOIENQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.9, ALogP 3.66, HBA 6, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S
InChIKey: AIZIUORFVVXUMS-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.81, ALogP 4.97, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccc(N2CCCC2=O)cc1
InChIKey: MBPNTCPMXCTDSB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.39, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=C(NCC1CCCO1)C1CCN(CC2CCCCC2)CC1
InChIKey: FDJDGIBDWRIHHA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.47, ALogP 2.57, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1
InChIKey: AZLNHYOVLUPYEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 4.36, HBA 5, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1
InChIKey: ULFKKVQEEIBNBT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.84, ALogP 1.93, HBA 6, HBD 0, PSA 69.64, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccc(C)cc4)o3)cc2)cc1
InChIKey: PACKUEYOUHHCHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.9, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: MHMOGZVVGWRNGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 3.04, HBA 6, HBD 1, PSA 94.69, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KANFRUSNGPHTDQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.44, ALogP 3.36, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OC(=O)c1cccs1
InChIKey: GRXWCRHRPKWVKZ-RGEXLXHISA-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 490.54, ALogP 4.59, HBA 7, HBD 1, PSA 102.01, QED 0.22
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N1CCCc3ccccc31)C(=O)C2
InChIKey: JKBYZBKIBBEMGV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 347.48, ALogP 3.16, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1
InChIKey: KNUSMJYHWQXBCI-FYWRMAATSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.53, ALogP 2.88, HBA 6, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: OAIUZFIBTGAQCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.66, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: GHJDOHMBYMBIGD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.45, ALogP 3.53, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: KYDOZIGFHBYXEO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.31, ALogP 1.64, HBA 7, HBD 1, PSA 110.78, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2Cl)cc1
InChIKey: XIBTXHFXFBAOLW-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 444.88, ALogP 4.47, HBA 7, HBD 1, PSA 107.07, QED 0.46
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIKey: DLNPDSVWVHPIMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.94, HBA 7, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCC(O)(c2cccnc2)CC1
InChIKey: KWLFCXYTYHLZRR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.32, ALogP 2.48, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIKey: VEHNLGRFTVFWCY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.4, ALogP 2.34, HBA 7, HBD 1, PSA 86.69, QED 0.44
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(C)c(F)c2)o1
InChIKey: XCGMTIJANBMDSF-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 248.26, ALogP 2.99, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CN(C)c1nc(OCC(=O)NC(C)(C)C)nc(N(C)C)n1
InChIKey: DYQNLHVUJBWTRC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.38, ALogP 0.3, HBA 7, HBD 1, PSA 83.48, QED 0.84
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: DFSRVFCVJDNSFS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.59, ALogP 4.65, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): COCc1cc(C)nc(O)c1C#N
InChIKey: KLNRUMOPNATILS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 178.19, ALogP 1.11, HBA 4, HBD 1, PSA 66.14, QED 0.74
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1
InChIKey: TUTCMTVKNCIHFI-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 422.44, ALogP 3.1, HBA 8, HBD 1, PSA 127.75, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: CIAIYHGVDCNZKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.48, ALogP 2.33, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: ZAYOCMDTYQMKTE-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.41, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: NYBNEMMCPQXXRB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 5.45, HBA 3, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: OWISPOWGCGIHNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 2.3, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): Brc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1
InChIKey: QGFOJBGRVRESEX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.08, ALogP 4.59, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N(C(C)C)C(C)C)n2Cc2ccco2)c1C
InChIKey: AHHFCAUYDSBGNI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.61, ALogP 4.85, HBA 7, HBD 0, PSA 73.39, QED 0.41
Compound (SMILES): CN(C)CCN=C(S)NC1CCCCC1
InChIKey: HNLJENAFIMHRRE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.39, ALogP 1.76, HBA 2, HBD 2, PSA 27.63, QED 0.44
Compound (SMILES): CC(Cc1ccccc1)NC(=O)C1CCCNC1=O
InChIKey: GBEIJZKCDDUPQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.34, ALogP 1.26, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2O)C1
InChIKey: WVXUIXINYPYVRB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.25, ALogP 4.85, HBA 4, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCCCCC2)c2ccccc2)c1
InChIKey: ZZSQYPPXJDRFAE-HKOYGPOVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.54, ALogP 5.01, HBA 4, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): COc1ccc2oc(=O)c(C(=N)NNC(=O)c3ccncc3)cc2c1
InChIKey: DMAAXXUZYJLPLV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.32, ALogP 1.46, HBA 6, HBD 3, PSA 117.31, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)NC(C)C)cc1
InChIKey: ZRHURLOBGZUJBM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64587 nM (pChEMBL 4.190000057220459)
Descriptors: MW 385.44, ALogP 0.39, HBA 6, HBD 2, PSA 121.88, QED 0.66
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NNC(=O)c2ccccc2Br)cc1
InChIKey: AUIXQAAOZSPOPJ-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 422.3, ALogP 3.21, HBA 4, HBD 3, PSA 79.79, QED 0.23
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KBGKUJFMKJQWOL-OAHLLOKOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.84, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)c1
InChIKey: SXDPYWQOMCXNIX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.48, ALogP 2.3, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIKey: GDAWKJNVWZWATE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.41, ALogP 1.2, HBA 7, HBD 2, PSA 152.11, QED 0.65
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1
InChIKey: NIMSXQAZHIZCMW-AQTBWJFISA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 447.45, ALogP 2.07, HBA 8, HBD 2, PSA 114.67, QED 0.46
Compound (SMILES): N#Cc1c(SCC(=O)Nc2ccccc2)nsc1SCC(=O)Nc1ccccc1
InChIKey: QYNJYFBJDDPFNK-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 440.58, ALogP 4.48, HBA 7, HBD 2, PSA 94.88, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1
InChIKey: RNPKOXRDLOLTDG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.26, ALogP 2.23, HBA 2, HBD 1, PSA 53.17, QED 0.88
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: PRMFNGYRUIRZIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.95, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIKey: YJJFGCLCEUAOEC-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 356.81, ALogP 3.56, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2oc1=O
InChIKey: OKUDDNPZIYNWHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 1.8, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): C=CCN1CN(CCc2ccccc2)CN=C1S
InChIKey: OQQIUVTTXLTKES-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.39, ALogP 2.23, HBA 3, HBD 1, PSA 18.84, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)c1
InChIKey: SRIZXZOGUCGQFO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.43, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC1C=CCC2C(=O)N(c3ccc(Cl)cc3O)C(=O)C12
InChIKey: YKOWREXPNNRJCC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.73, ALogP 2.75, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): Cc1ccccc1NCc1ccc([N+](=O)[O-])s1
InChIKey: QUCLNKFTZFWDAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.31, ALogP 3.58, HBA 4, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1Cl
InChIKey: GHSDZGAZZXDBDK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.82, ALogP 0.79, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Sc2ccc(C)cc2)cc1OC
InChIKey: IRERUYUCZHFHSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.37, ALogP 3.94, HBA 4, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C
InChIKey: RTFTYIBDLHLYTH-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 313.83, ALogP 4.41, HBA 5, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccccn1
InChIKey: LYSBRRGPHIJPGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1
InChIKey: UHNFMCXFSCHXQK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.41, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2)cc1
InChIKey: PLQWSJXNIAHUBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 1.73, HBA 6, HBD 2, PSA 108.05, QED 0.7
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)NC1CCSc2ccccc21
InChIKey: COQCZIYPPVAKNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.5, ALogP 3.17, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)C1CCCCC1
InChIKey: YKGDQERRJIMLQH-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 360.45, ALogP 2.75, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1
InChIKey: YZECMQQNYOERBZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.52, ALogP 2.8, HBA 7, HBD 2, PSA 115.34, QED 0.39
Compound (SMILES): CSc1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1
InChIKey: OTKRACXPRMNUOU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.51, ALogP 2.94, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCN(CC)C(=N)N1c2ccccc2CCC1C.Cl
InChIKey: WAZZTBQWLWRHLS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.37, ALogP 3.1, HBA 1, HBD 1, PSA 30.33, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(Cc4cccnc4)cnc32)cc1
InChIKey: URQVXLDQNNLLOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 2.33, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): CS(=O)(=O)NCCSCc1ccco1
InChIKey: GOIMEQYBKCAFPM-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 235.33, ALogP 1.06, HBA 4, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCc2ccccc21
InChIKey: UGVTWMNOEXRRCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.47, ALogP 3.65, HBA 7, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: UTFOZZHNHSPUJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.52, ALogP 4.85, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): CCOCCCN(Cc1ccco1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: XKFIIQRBGZOBEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.52, ALogP 4.71, HBA 5, HBD 1, PSA 75.54, QED 0.42
Compound (SMILES): CCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)C(C)C
InChIKey: AMHMCEFFJDQVMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.54, ALogP 3.08, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)nn1C
InChIKey: IDJKUJYPRRKHBM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.34, ALogP 2.5, HBA 6, HBD 1, PSA 82.18, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: ZRPGPEKZFQWEBM-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 367.49, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(C(C)C)cc1
InChIKey: LDGIBKPCCMOVJG-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 401.47, ALogP 5.34, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@]43C)[C@H]12
InChIKey: YTQIEACOYYTJSM-SGTGAOPFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 592.64, ALogP 3, HBA 10, HBD 0, PSA 139.34, QED 0.21
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1
InChIKey: BLHUVRPHLDLWRE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.38, ALogP 5.71, HBA 4, HBD 2, PSA 50.69, QED 0.59
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccccc2s1
InChIKey: GXTJRDCRVROIFI-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 296.35, ALogP 2.61, HBA 4, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): COCCNC1=NN=C(c2ccc(NC(C)=O)cc2)CS1
InChIKey: ZZRJKLPEGBZEAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 1.69, HBA 6, HBD 2, PSA 75.08, QED 0.81
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCCO)nc(-c3ccccc3)c2CO1
InChIKey: BFOJOHPUFKGUSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.27, HBA 5, HBD 2, PSA 78.17, QED 0.82
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4ccccc4OC)CC3)n2)c1
InChIKey: WTSKUVRCZVLLCF-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 440.59, ALogP 4.57, HBA 6, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): Cc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1
InChIKey: CSMQMKXQLONWMF-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 3.75, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): COc1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: MLYXSMGYQPLMCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 2.96, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): C=CCc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12
InChIKey: UIVRJPVTBWVQPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 2.88, HBA 5, HBD 0, PSA 66.65, QED 0.52
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3[N+](C)(C)CC2)CC[N+]1(C)C
InChIKey: PXXYOLIWFSWZNP-LOYHVIPDSA-P
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 624.78, ALogP 6.85, HBA 6, HBD 2, PSA 77.38, QED 0.24
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: KAQVGQQHCCIIMG-OAHLLOKOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.45, ALogP 1.58, HBA 5, HBD 1, PSA 78.43, QED 0.89
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: OOODTRAAHIDVPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.52, ALogP 4.21, HBA 7, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIKey: OZDIPMDERAXHJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 2.36, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F
InChIKey: QXQSTMROBLUVFP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 278.23, ALogP 2.96, HBA 4, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)n2ncnc2N1
InChIKey: FZUNCZJIZJBBHX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.23, ALogP 1.21, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CN(C)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: IFSUMCFWIQREDA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.83, ALogP 4.03, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: VBKXUROPLKYGPJ-FYWRMAATSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 2.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCCC2)cc1
InChIKey: RLJPNDWEDCVUCZ-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  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 410.49, ALogP 4.85, HBA 4, HBD 1, PSA 54.71, QED 0.63