lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIKey: IJKPKZGMVXHRDM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.51, ALogP 0.6, HBA 5, HBD 1, PSA 86.79, QED 0.8
Compound (SMILES): NC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O
InChIKey: IOEXWANRQUBTMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.28, ALogP -0.44, HBA 7, HBD 1, PSA 99.46, QED 0.64
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: HYESBCIXPZTBIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.68, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Fc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: PXAFFKGVHUUBFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.38, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2
InChIKey: KJVOGDHZMIRDOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 3.51, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)n1
InChIKey: DREOZXXKKUNCOT-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 358.4, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCC(=O)O
InChIKey: GPWRVGNUNVNJFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.8, ALogP 10.63, HBA 1, HBD 1, PSA 37.3, QED 0.1
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCOCC1
InChIKey: VNKDDFRRCCZWOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: QUUSERLLSNQWDK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.47, ALogP 2.36, HBA 7, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: JVSIPBVRSZVDHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.37, ALogP -2.79, HBA 7, HBD 4, PSA 206.5, QED 0.43
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): O=c1cc(-c2ccco2)oc2ccc(Cl)cc12
InChIKey: ZZNRUAHIXRVREI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.65, ALogP 3.71, HBA 3, HBD 0, PSA 43.35, QED 0.66
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: AFIRZEHAIHQWCB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 444.47, ALogP 1.67, HBA 8, HBD 1, PSA 123.86, QED 0.63
Compound (SMILES): COc1ccccc1Oc1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: SIAYVAJLWJRQMR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.38, ALogP 3.42, HBA 7, HBD 0, PSA 87.44, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1Cl)Oc1ccc2ccccc2c1
InChIKey: LYUFRAQTWAGHPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.74, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: JFXJZFHPBYCODG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.42, ALogP 3.16, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCc3ccccc3)CC2)cc1
InChIKey: MPOZZTVQKVWDLC-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 457.6, ALogP 3.09, HBA 4, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1
InChIKey: OMBPNTWRJCXSSD-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 298.34, ALogP 2.7, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): CC1=NCC[N@@+]1(CCc1ccccc1)Cc1ccccc1
InChIKey: DSCWRLBFIKKWFK-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.41, ALogP 3.68, HBA 1, HBD 0, PSA 12.36, QED 0.74
Compound (SMILES): COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PEXDQBIIYNZYBT-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 3.2, HBA 6, HBD 1, PSA 73.02, QED 0.78
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: GGIUCRJUEPQOQC-JQIJEIRASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.53, ALogP 4.86, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): CCP(=O)(CC)CCc1ccccc1O
InChIKey: OEZSSNZYKQSHSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.26, ALogP 3.34, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: GCWHRYFPPMYIMH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.88, ALogP 3.81, HBA 4, HBD 0, PSA 43.41, QED 0.78
Compound (SMILES): O=c1c2ccccc2ncn1Cc1ccc(Cl)cc1
InChIKey: AKRYEYOAOUPPMF-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 270.72, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1
InChIKey: GBJICDBRQGWITB-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 457.56, ALogP 5.51, HBA 6, HBD 0, PSA 68.46, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Cn2cnc(N=C(S)NCCc3ccccc3)n2)c1
InChIKey: NXHVRAIZBPTGTL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.45, ALogP 4.09, HBA 4, HBD 2, PSA 55.1, QED 0.37
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: BXPJSNASXPDKEG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.39, ALogP 1.49, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): COc1nc(Nc2ccc(C(C)=O)cc2)nc(OC)n1
InChIKey: YQROPQDFTGFDOY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.28, ALogP 1.83, HBA 7, HBD 1, PSA 86.23, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIKey: WAEKOGFNYIJJNL-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 430.46, ALogP 3.5, HBA 7, HBD 1, PSA 91.29, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: ANKLFTUONHBJJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCOC1=NS(=O)(=O)c2ccccc21
InChIKey: ZTDNTGGXSZLIEO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 211.24, ALogP 1.17, HBA 3, HBD 0, PSA 55.73, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2C(=O)O)cc1
InChIKey: SXJJRDVGHKSPCS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.26, ALogP 2.67, HBA 2, HBD 2, PSA 74.6, QED 0.88
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(c1ccccc1)c1ccccc1
InChIKey: LCDGTCMXJBPYGQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.64, ALogP 3.65, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)cc1Cl
InChIKey: OBSLJCFTNLQAND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.27, ALogP 4.75, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): COc1ccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC
InChIKey: QKSGRSQVRBFFEB-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 432.35, ALogP 5.04, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIKey: OIEZQGTXHKRASP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.37, ALogP 2.21, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: QHNOMHJCCRAUFO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.79, ALogP 2.02, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: RVHJEXYTNXTKCJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 307.42, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: GSSOKXPOXOMGAM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 30 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.33, ALogP 5.3, HBA 6, HBD 0, PSA 78.88, QED 0.32
Compound (SMILES): Cc1nnc2ccc3ccccc3n12
InChIKey: VYRUZHMGBQXYTF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 183.21, ALogP 2.19, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccc(C)cc3)c2=O)c(OC)c1
InChIKey: QOCDCJVNLUZAPC-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 493.59, ALogP 3.47, HBA 8, HBD 1, PSA 91.56, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccco2)C(C)c2ccco2)cc1C
InChIKey: QOJCROIHINAYBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 5.28, HBA 3, HBD 1, PSA 58.62, QED 0.69
Compound (SMILES): CCOC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: SRKWSZOCXMRUBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.25, ALogP 3.95, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1
InChIKey: HYANGJALCULKPM-SSZFMOIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.44, ALogP 3.2, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: OOBBVKGFAOGTTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.34, ALogP 2.16, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CCOc1ccc2cc(C(=O)NCc3ccccc3)c(=N)oc2c1
InChIKey: XRHHNGHTFPQPMT-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.36, ALogP 3.24, HBA 4, HBD 2, PSA 75.32, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1[N+](=O)[O-]
InChIKey: DSLHGAGNBVJENP-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 323.37, ALogP 1.69, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc(=O)c(CC)c1O
InChIKey: TUXLARXQKYSWMH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.5, ALogP 3.04, HBA 8, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCN(C(=O)CSc1nc[nH]n1)c1cccc2ccccc12
InChIKey: CEFFLKJSTJCDQN-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 312.4, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: BCTFKVRWPMIDNA-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 10822 nM (pChEMBL 4.96999979019165)
Descriptors: MW 371.78, ALogP 4.11, HBA 5, HBD 0, PSA 85.45, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: GPWWLEUSXJWSPL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 2.14, HBA 7, HBD 2, PSA 110.64, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(O)cc1
InChIKey: GQDXXWHROQBAHL-NBVRZTHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.39, ALogP 4.77, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)C(F)F)cc1
InChIKey: XQBYAPQHDJULPO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.35, ALogP 2.34, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): O=C(C[n+]1ccn(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)c1cccs1.[Br-]
InChIKey: HJXLZSORZYVGSY-UHFFFAOYSA-M
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 516.58, ALogP 6.01, HBA 5, HBD 1, PSA 64.21, QED 0.12
Compound (SMILES): COc1ncccc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: CAHVRGSXDWHWQZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.94, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.77
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccccc1
InChIKey: SPMAHTVCNJFVHN-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 339.35, ALogP 1.22, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): CN1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1
InChIKey: RHAJJYRWAQSUOQ-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 326.45, ALogP 3.47, HBA 6, HBD 1, PSA 65.94, QED 0.74
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)NCc1cccs1
InChIKey: WPZXNUAYVLOHEZ-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 349.42, ALogP 2.27, HBA 7, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3ccccc3)C2)cc1
InChIKey: RSBQFVIWASNLDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 2.5, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): c1coc(CNc2ncnc3ccccc23)c1
InChIKey: DUNCYLVJORGPHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.25, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZHIUKWZAAPLXDB-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 393.37, ALogP 3.79, HBA 4, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc(F)c1
InChIKey: WGHMCHXTLFKAGS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.34, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CC)c(Cl)c2c1
InChIKey: XQPWTWZVPRUXQW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.75, ALogP 3.94, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Cc1c(-c2nnnn2-c2ccc(F)cc2)cnc2cc3c(cc12)OCO3
InChIKey: NCFOUVCDHUEQHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.33, ALogP 3.05, HBA 7, HBD 0, PSA 74.95, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: DKIAPNVFJMIYIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.49, ALogP 3.32, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1
InChIKey: XJDRDFDVHUZYIA-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 482.89, ALogP 5.1, HBA 6, HBD 1, PSA 66.15, QED 0.55
Compound (SMILES): NC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIKey: CSJUDTICUMFRFG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.32, ALogP 3.07, HBA 5, HBD 1, PSA 95.67, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1C
InChIKey: UMCCTVQMAWLKCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 3.43, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1
InChIKey: NHGVGJYRMAWYQE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.42, ALogP 3.93, HBA 4, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): O=C1CSC(c2c(F)cccc2Cl)N1c1cccc(F)c1
InChIKey: WDFLKGNRDVVIJN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.77, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)N(C)c1ccccc1
InChIKey: FHSRRLLVFIMGGT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.35, ALogP 2.99, HBA 5, HBD 0, PSA 64.68, QED 0.69
Compound (SMILES): O=C1CSCC(=O)N1Cc1ccc(Cl)cc1Cl
InChIKey: XNGWBIOXTHPDBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.17, ALogP 2.6, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1
InChIKey: HGIXOWRTMNJUDI-INIZCTEOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 2.32, HBA 4, HBD 2, PSA 61.85, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cn1
InChIKey: CVZDXWMAYAYVEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.46, ALogP 3.62, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1cc(O)nc(-c2ccccc2)n1
InChIKey: BQXCSFIZYMLIAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 186.21, ALogP 2.16, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BXXGNWOFOHDBDJ-BYAHSPKBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 663.75, ALogP 5.34, HBA 7, HBD 0, PSA 90.31, QED 0.25
Compound (SMILES): Oc1ncnc2nn(-c3ccccc3)nc12
InChIKey: WDSLDFYBUSHAEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.2, ALogP 0.92, HBA 6, HBD 1, PSA 76.72, QED 0.65
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: KAUDFBIQJFVFFD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.26, ALogP 2.48, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CCC(C)NCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: ZWMGTCUAUQWSRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.39, ALogP 4.12, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HBQQSGHIYIJHBG-YESZJQIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: NANFYPCPHFMPPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.72, ALogP 3.88, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CSc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: FXUVKFCCGRPBHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 2.85, HBA 4, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COC(=O)Nc1ncc(CN2CCc3ccccc3C2)s1
InChIKey: UWRSDFGOYOCXHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: KPURLKOXNNUWGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP 4.34, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl
InChIKey: RXTJDWHRHMRCBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.68, ALogP 1.48, HBA 7, HBD 0, PSA 95.85, QED 0.61
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2ccccc21)Nc1ccc(F)cc1
InChIKey: VVJUGKUNNLIIBU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.37, ALogP 3.42, HBA 4, HBD 1, PSA 55.51, QED 0.61
Compound (SMILES): Nc1nnnn1CCO
InChIKey: MDLBOPYCJZSTMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 129.12, ALogP -1.75, HBA 6, HBD 2, PSA 89.85, QED 0.49
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NC(C)c3ccccc3)cc2c1
InChIKey: ATMJKOIKPAHBRI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 3.29, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC(NCc1cccc(OCc2ccccc2)c1)C(O)c1ccccc1.Cl
InChIKey: HKEYMLCYVLCSAF-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 347.46, ALogP 4.48, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1SC(c2ccccc2)=NN1c1ccccc1
InChIKey: VUQJKMSFHNJYKZ-NRUGXNMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 0.36, HBA 8, HBD 5, PSA 116.75, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=N[C@H]1c1ccccc1
InChIKey: AKQOTACIANWRTH-SANMLTNESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 4.84, HBA 6, HBD 1, PSA 63.16, QED 0.52