lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIKey: VJJWXBKIMGKWRF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 101.29, QED 0.85
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1
InChIKey: JLNWBOGNMYMGDG-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 275.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCCCN1CCOCC1)S2.Cl
InChIKey: MEYAOBVFPLZDEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 399.49, ALogP 0.94, HBA 8, HBD 1, PSA 97.3, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNCc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: NYVWMHNDHNFRSV-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 384.48, ALogP 3.84, HBA 5, HBD 2, PSA 64.74, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)C1c2ccccc2Oc2ccccc21
InChIKey: BYHBKQJVCFNNRU-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 435.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1ccccc1Cl
InChIKey: AATRPJILVPCMSY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.74, ALogP 3.47, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccco2)s1
InChIKey: MYEFTGYDTLRNGC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.31, ALogP 3.58, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(NC(=O)c2cccs2)c1OC
InChIKey: NDQFNZWBBRKADX-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 446.53, ALogP 3.58, HBA 7, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: MODGHLLGMSXRBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: AGLUYNCQBMHOIN-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 413.57, ALogP 1.81, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: SZQGKYQVQCHWMB-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 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): CC(=O)Nc1sc(N)nc1-c1ccccc1
InChIKey: VRJGYNDGJHUPMA-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 233.3, ALogP 2.35, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HAGGCUKPKMOILB-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 384.44, ALogP 3.01, HBA 6, HBD 1, PSA 93.93, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NGMGFRRMBXLNNS-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 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: MIHLSTPIGYQCPU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.51, ALogP 4.53, HBA 7, HBD 2, PSA 108.26, QED 0.43
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2C)n1
InChIKey: XIFVEJXUSTTZKD-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 204.23, ALogP 1.29, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1ccc(F)cc1
InChIKey: JCMQKCLCAHRCOM-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.29, ALogP 1.46, HBA 5, HBD 2, PSA 85.23, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1
InChIKey: JIELUCXNYPBCIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)s1
InChIKey: WZVCRXGHDJISCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.49, ALogP 4.29, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: DJIXNKRNXAUVMX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.54, ALogP 6.17, HBA 3, HBD 1, PSA 25.14, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C
InChIKey: KHHLLYVEXRZSKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.43, ALogP 3.14, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): CC1CCC(NC(=O)c2cc3c(s2)CS(=O)(=O)C3)CC1
InChIKey: ZMMDMQRRWVHRBA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.44, ALogP 2.49, HBA 4, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)s1
InChIKey: PQMXKIOKDJFHOZ-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 402.55, ALogP 4.08, HBA 8, HBD 1, PSA 85.59, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F
InChIKey: CKBUUYNZCZQIKU-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 350.77, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: PZJCEFSHKAQEMT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.78, ALogP 4, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C=C(C)C1CCC(C)=C1COC(=O)Nc1ccccc1
InChIKey: GEDFNLATXSUYOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.36, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1
InChIKey: RDCLDNUTFWCRNO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 350.43, ALogP 2.7, HBA 9, HBD 1, PSA 98.73, QED 0.68
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CC2)c1=O
InChIKey: DSBMMHQYMZZKBG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.18, ALogP 2.75, HBA 5, HBD 1, PSA 83.09, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: XPEYGMCYECRCEX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.46, ALogP 4.3, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIKey: GMYSEPSPJQJXNL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.42, ALogP 4.56, HBA 4, HBD 1, PSA 76.37, QED 0.53
Compound (SMILES): O=C(c1ccc(F)cc1F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIKey: UQLRHUGCMKWETD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 27514 nM (pChEMBL 4.559999942779541)
Descriptors: MW 347.32, ALogP 3.37, HBA 5, HBD 0, PSA 76.34, QED 0.48
Compound (SMILES): CCCC(=O)c1ccc(N2CCCC2)c(F)c1
InChIKey: VKSFCOHWIAGNDT-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 235.3, ALogP 3.41, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)C3c2ccc(C)cc2)cc1
InChIKey: VOQKAJAXRLCSAF-CPNJWEJPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.45, ALogP 5.24, HBA 3, HBD 1, PSA 59.04, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1
InChIKey: TWRBGIYEIJKVHK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.61, ALogP 2.36, HBA 8, HBD 3, PSA 118.23, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)cc1
InChIKey: LBCZWSIYSPLFSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.17, ALogP 4.12, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1
InChIKey: WMHVUSFNJBJQQB-WQLSENKSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7213 nM (pChEMBL 5.139999866485596)
Descriptors: MW 255.3, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3cccc(C)c3)cc2)=N1
InChIKey: WNUXXMMRQDFAQW-KPKJPENVSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 5.18, HBA 4, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1
InChIKey: CEJRBOCTEXDYNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 2.79, HBA 6, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O
InChIKey: DZZXFXVYNFXIQD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.35, ALogP 1.25, HBA 6, HBD 4, PSA 133.6, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIKey: WNHFCJJXVJPNAK-NRFANRHFSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 491.57, ALogP 3.44, HBA 6, HBD 3, PSA 109.52, QED 0.29
Compound (SMILES): CC1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: UKAFKKJTWPITNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: PZJJXAWMWWLXRN-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 411.77, ALogP 2.94, HBA 6, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1
InChIKey: DGIULGMGZWHBSC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): COc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIKey: JJUNZYHVXKDSPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.39, ALogP 4.35, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O
InChIKey: XNICRALAGDJCBC-YCRREMRBSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.3, ALogP 1.65, HBA 7, HBD 3, PSA 140.97, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIKey: SHJNHIBXDMEPLY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.55, ALogP 4.35, HBA 8, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)o3)nc2c1
InChIKey: AKPVXTOQBCLSOY-KAMYIIQDSA-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 334.38, ALogP 3.37, HBA 5, HBD 1, PSA 78.08, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C
InChIKey: VKWWKRHNXHIQLV-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 454.44, ALogP 3.67, HBA 6, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1C
InChIKey: FOKIMNXISKFDAT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): CCN(CC)C(=O)C1=C(C)N=C(S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: FSYBUYCSMCHYPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.04, ALogP 5.27, HBA 5, HBD 2, PSA 62.52, QED 0.47
Compound (SMILES): CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1.Cl
InChIKey: IKMPUAYGBBZEAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.5, ALogP 3.62, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: OFVLNBHHTWJVHV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.49, ALogP 4.27, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1
InChIKey: WMPQHBDLTZKKCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 2.73, HBA 7, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccc(F)cc1
InChIKey: GXZNOLKGILXESM-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 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-RGEXLXHISA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)N2CCN(c3ccc(O)cc3)CC2)cc1)N1CCOCC1
InChIKey: XFYHKRSAJRBIBU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9690 nM (pChEMBL 5.013999938964844)
Descriptors: MW 462.6, ALogP 2.15, HBA 6, HBD 2, PSA 85.68, QED 0.41
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(Sc3ccc(C)cc3)o2)C1=O
InChIKey: UIAOLBZDMNMGIC-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 3.65, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): O=C(O)c1cc(N=Nc2c(O)ccc3ccccc23)cc(C(=O)O)c1
InChIKey: CXQUYNPLPYNRQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.3, ALogP 4.36, HBA 5, HBD 3, PSA 119.55, QED 0.61
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)OC1CCCCC1
InChIKey: BCPCNDGNQAGYMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.44, ALogP 2.4, HBA 9, HBD 0, PSA 88.36, QED 0.58
Compound (SMILES): O=C(/C=C/c1cc(Br)ccc1O)c1ccco1
InChIKey: HFQWTDLTLXWXHX-HWKANZROSA-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 293.12, ALogP 3.64, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32.I
InChIKey: IPRQLIQHHNJRSJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: XFUATOVUHIHQIZ-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 408.33, ALogP 6.13, HBA 2, HBD 2, PSA 50.36, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1
InChIKey: GOOFWFQYEKETBM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.49, ALogP 3.29, HBA 5, HBD 0, PSA 80.48, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1
InChIKey: AYMHXCNJZHCDFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.52, ALogP 4.61, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C
InChIKey: VYNACAWZBIRIAG-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 398.53, ALogP 5.41, HBA 4, HBD 0, PSA 33.2, QED 0.55
Compound (SMILES): CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21
InChIKey: PRPHWGJCZXFCCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC
InChIKey: ZVCUZQFIYYBURH-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 441.28, ALogP 5.25, HBA 6, HBD 0, PSA 66.61, QED 0.41
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1
InChIKey: PPVMHMWJGCIVAO-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 465.6, ALogP 3.56, HBA 9, HBD 1, PSA 92.43, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: PRGHGCKNDKQPHH-FQEVSTJZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 622.76, ALogP 3.67, HBA 9, HBD 4, PSA 181.05, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: OLXFMPSIRQJENS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.42, ALogP 1.81, HBA 8, HBD 1, PSA 125.99, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIKey: RSJMFRCBFWYUOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.65, ALogP 4.52, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VWBJHPWFMTUEJJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.46, ALogP 2.55, HBA 6, HBD 2, PSA 96.74, QED 0.45
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccn2)c1N
InChIKey: UPTKQJLYDVZTKJ-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 232.24, ALogP 1.03, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: IHOZSXHHVCBSTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.44, ALogP 2.59, HBA 6, HBD 2, PSA 76.88, QED 0.71
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIKey: YGTOQNJQSVHEDQ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9254 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.82, ALogP 3.65, HBA 2, HBD 1, PSA 28.78, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: FHQUJVMKMOSFAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.99, ALogP 2.64, HBA 8, HBD 2, PSA 165.02, QED 0.27
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-KPNKYRRCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: PUDPXLMUMUEUMD-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.44, ALogP 1.9, HBA 7, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: FNQPYSGPNBPVSM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.36, ALogP 3.14, HBA 6, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): COc1cc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc(OC)c1OC
InChIKey: YDRCPFFLLKJHOK-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 435.44, ALogP 3.95, HBA 8, HBD 1, PSA 108.85, QED 0.44
Compound (SMILES): O=C(CCNc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KFCPVCCIYPGHHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.18, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)cc1
InChIKey: VZDLQAUCOBACLS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.42, ALogP 4.2, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCO2
InChIKey: IGENPHVTHRUQCB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.47, ALogP 3.23, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)c(OC)c1
InChIKey: STOSYUMRHHORSV-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 406.39, ALogP 4.55, HBA 6, HBD 2, PSA 102.94, QED 0.49