lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KDHQMEIEMMQFNJ-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 457.49, ALogP 2.51, HBA 6, HBD 0, PSA 79.39, QED 0.56
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1
InChIKey: JMGNHKBFQQCZHN-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 461.61, ALogP 2.7, HBA 6, HBD 0, PSA 78, QED 0.64
Compound (SMILES): O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1nc[nH]n1
InChIKey: FFPQZYCEGCURBL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.36, ALogP 1.61, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): Sc1nccn1-c1ccccc1Cl
InChIKey: XOCLHGYTLWVXQB-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 210.69, ALogP 2.81, HBA 3, HBD 1, PSA 17.82, QED 0.72
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NS(=O)(=O)c1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: NCSCJXJJUWWXEM-CLIADVIRSA-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 457.04, ALogP 6.51, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1nn(C)c2ncc(C(N)=O)c(Oc3cccnc3)c12
InChIKey: YYZRBGZHCMBCRC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.29, ALogP 1.56, HBA 6, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): O=C1NC2c3ccccc3CC2O1
InChIKey: XWZLNPUWNUTPAU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 175.19, ALogP 1.39, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1
InChIKey: RNKGNLMSRANTRY-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 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2cc1O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IYPVVAUQBHODFZ-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 377.4, ALogP 3.42, HBA 5, HBD 1, PSA 86.92, QED 0.56
Compound (SMILES): COc1cc(OC)c(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1Cl
InChIKey: NDTFGOZUYNATQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.96, ALogP 5.71, HBA 5, HBD 2, PSA 64.52, QED 0.52
Compound (SMILES): O=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: SZLDWIUJKWIRAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.59, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CN(C(=O)CCc1ccccc1)c1nnc(-c2ccncc2)s1
InChIKey: XULIGQGBDQBKET-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 324.41, ALogP 3.2, HBA 5, HBD 0, PSA 58.98, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC
InChIKey: WIGSTJIKRULFKO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.56, ALogP 3.58, HBA 6, HBD 1, PSA 96.65, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nc(SCc3cccc(Cl)c3)nc2N1
InChIKey: KTCSQEOVFZXUGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 528.49, ALogP 6.87, HBA 7, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)C1=O
InChIKey: RLRCKHHYPDUBFI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.64, ALogP 4.74, HBA 5, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2sccc2C)N=C1C
InChIKey: LRKKIOVHLWDNKE-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 277.35, ALogP 3.25, HBA 5, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)cc1F
InChIKey: AKWPTOXPAFHFFI-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 400.47, ALogP 3.38, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SRLDYXCIJRJVCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.78, ALogP 2.89, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1
InChIKey: FNDZMQBTEWRCMN-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 424.91, ALogP 2.26, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): COc1cccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: HYQDNPKFGWAMAV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.31, ALogP 2.36, HBA 7, HBD 1, PSA 124.18, QED 0.58
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1OC
InChIKey: CCMPMJFAVXVNCO-WJDWOHSUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 450.56, ALogP 3.11, HBA 7, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: IDVZUJCDAGZPOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 213.26, ALogP 0.34, HBA 3, HBD 1, PSA 77.23, QED 0.78
Compound (SMILES): Cn1c(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O
InChIKey: DXHQOEXYYLJONN-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 338.35, ALogP -0.27, HBA 9, HBD 2, PSA 154.9, QED 0.74
Compound (SMILES): O=C(COc1ccc(F)cc1)N(c1ccccn1)C1CCCCC1
InChIKey: QEJJISYQSGICRK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.39, ALogP 3.97, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NCC1CCCO1
InChIKey: QGFPUNAVWUTQDF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.8, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCOc1ccccc1-n1sc2c(c1=S)-c1cc(OC)cc3c1N(C(=O)C3=O)C2(C)C
InChIKey: LQNRJDBNIROZJC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.58, ALogP 5.51, HBA 7, HBD 0, PSA 60.77, QED 0.37
Compound (SMILES): c1ccc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)cc1
InChIKey: WOHXJBFEBYJSFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.39, ALogP 4.18, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Br)cc1.[Br-]
InChIKey: IKXASPUFVJSIQW-UHFFFAOYSA-M
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 474.81, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): N#Cc1cccc(NC(=O)CCn2ccnc2)c1
InChIKey: FPBWBCRRSURVCA-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 240.27, ALogP 1.78, HBA 4, HBD 1, PSA 70.71, QED 0.89
Compound (SMILES): CCCC(CCC(=O)OC)(C(=O)OCC)c1csc(N)n1
InChIKey: ZAUYDTNANLYZLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.41, ALogP 2.28, HBA 7, HBD 1, PSA 91.51, QED 0.74
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)NCC1CCCO1
InChIKey: IVJMJOKEFJVJMB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.37, ALogP -0.88, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccc(C)cc3Cl)cc12
InChIKey: OZFUGFMUKCXCQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 400.82, ALogP 3.77, HBA 6, HBD 1, PSA 98.5, QED 0.67
Compound (SMILES): O=C1CSC(c2cccc(Cl)c2Cl)N1c1ccccn1
InChIKey: FCEGGCGVXJLBJS-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 325.22, ALogP 4.17, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)nc2c(NCCO)nc(C)nc21
InChIKey: BNFQGXQZUKXQKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.49, ALogP 2.55, HBA 7, HBD 2, PSA 79.1, QED 0.6
Compound (SMILES): COc1ccccc1OCC(=O)NCc1ccco1
InChIKey: ISUXVXAPAVODDR-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 261.28, ALogP 1.98, HBA 4, HBD 1, PSA 60.7, QED 0.86
Compound (SMILES): CCc1c(C)nc2ccc(OC)cc2c1S
InChIKey: GWRODOLHHOXXKP-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 233.34, ALogP 3.4, HBA 3, HBD 1, PSA 22.12, QED 0.8
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: NCHLKERMDMBWOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.45, ALogP 3.79, HBA 8, HBD 1, PSA 105.76, QED 0.46
Compound (SMILES): Cc1cccc(N=C(S)NCCc2ccc(F)cc2)c1C
InChIKey: NTNPMFLRHBRBGW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.42, ALogP 4.19, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCCC4)N32)cc1
InChIKey: JCCUFLGXQUXPLE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 4.48, HBA 4, HBD 0, PSA 58.51, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: ZNIDJPSPDLZPEU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 469.55, ALogP 4.24, HBA 7, HBD 1, PSA 73.55, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(N)cc2C)CC1.Cl
InChIKey: KTUWPMXXVHBSNE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 219.33, ALogP 1.72, HBA 3, HBD 1, PSA 32.5, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)COCc2cc(-c3cccs3)on2)c(C)c1
InChIKey: ZMCXLDJUUZWJLN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.45, ALogP 4.48, HBA 5, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: QHUDGWUDCNTFKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.3, ALogP 3.64, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Brc1c(CSc2nnc(-c3ccco3)o2)nc2ccccn12
InChIKey: JZBOWCUYHCBBCL-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  23936 nM (pChEMBL 4.620999813079834)
Descriptors: MW 377.22, ALogP 4.03, HBA 7, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): O=C(C1CCCO1)N(Cc1ccccc1)c1ccccc1
InChIKey: UAANFIVRQZHKJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 3.4, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1
InChIKey: UBWLTMZPORNCBT-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 265.28, ALogP 1.41, HBA 6, HBD 0, PSA 76.5, QED 0.7
Compound (SMILES): Cc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Br)n1
InChIKey: DJCQAUXRJPJHKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.22, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1F
InChIKey: VGGUFFLOPBGDJY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.42, ALogP 4.34, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)n1
InChIKey: UFEIWPLHGOHKFM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 4.37, HBA 4, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): CCCCOC(=O)c1ccc(S(N)(=O)=O)o1
InChIKey: SJGVTEINXDLOPI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.27, ALogP 0.88, HBA 5, HBD 1, PSA 99.6, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: SYGBSAICVVBUBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.35, ALogP 1.65, HBA 4, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: DAZZHNBNQBFBOV-VMPITWQZSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.9, ALogP 4.36, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: WNADBRHEUUAGTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.05, ALogP 6.03, HBA 5, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3nc(C)cs3)ccc21
InChIKey: BWCILPUTTMTMDQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.52, ALogP 2.55, HBA 6, HBD 1, PSA 96.44, QED 0.79
Compound (SMILES): COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OC
InChIKey: ZNQYFXJZWYENDQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.3, ALogP 0.34, HBA 9, HBD 2, PSA 141.51, QED 0.71
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: AFQJVLBRKJBEEY-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 370.43, ALogP 1.98, HBA 4, HBD 4, PSA 99.33, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CCC(=O)Nc2ccccc2C)cc1
InChIKey: GPONLXDTPCQUAY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.35, ALogP 3.61, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(CC)cc3c2=O)cc1
InChIKey: LOCSKHOYJNSENJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.54, ALogP 4.72, HBA 6, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): COc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIKey: RUTRAHBESVIVOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.49, ALogP 2.83, HBA 9, HBD 0, PSA 86.45, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)NC1CCCCC1
InChIKey: HXUVJFGSTOIWDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 219.29, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1
InChIKey: NXXCEZQDFIFXRX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.43, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIKey: AQCRTSVIHPCUIU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.42, ALogP 1.87, HBA 7, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1
InChIKey: YPRKFQXXLSUQMC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.71, ALogP 2.54, HBA 6, HBD 1, PSA 90.03, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: GSRFZTXDGSIHNA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 395.48, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1
InChIKey: AUSJWSQEKKHMAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.4, ALogP 1.45, HBA 6, HBD 3, PSA 97.47, QED 0.79
Compound (SMILES): CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)C1
InChIKey: OQTFKUZAJVNDGV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.59, ALogP 2.75, HBA 7, HBD 1, PSA 106.55, QED 0.46
Compound (SMILES): Cc1cc(C)n(C(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YQZLXRWDSSNVOZ-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 297.31, ALogP 1.83, HBA 5, HBD 0, PSA 72.27, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)C(C)N2C(=O)COc3ccc(C)cc32)c(OC)c1
InChIKey: LMBDVSLRVVSZMK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.43, ALogP 2.44, HBA 5, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1C1CC1
InChIKey: QDVGAJNJMMEPFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.28, ALogP 2.33, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)[nH]2)cc1
InChIKey: GUGAOFSHCGOMMW-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 201.22, ALogP 2.69, HBA 1, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: IDFHLISMWHLZOI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.66, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCSc3ccccc32)c1
InChIKey: LGJUXCPNXMHWDF-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 329.42, ALogP 3.67, HBA 4, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21
InChIKey: CNNOPBWVYCWAAF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.32, ALogP 2.24, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1ccc(N(C)C(S)=Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIKey: BZIJYBSQJQJXPO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.46, ALogP 4.31, HBA 4, HBD 1, PSA 50.61, QED 0.43
Compound (SMILES): O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCO
InChIKey: ADJIGSOTIBSBKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.89, ALogP 2.17, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1
InChIKey: LMZAMZQSOIPIIX-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 335.39, ALogP 1.7, HBA 7, HBD 0, PSA 77.69, QED 0.77
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: LZVBLUCXHLQTJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.39, ALogP 2.79, HBA 7, HBD 3, PSA 121.64, QED 0.63
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl
InChIKey: KIRILKNUGJTXBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.15, ALogP 1.73, HBA 5, HBD 0, PSA 73.33, QED 0.79
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIKey: UCBATIIDFLGOMQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.41, ALogP 5.03, HBA 5, HBD 2, PSA 118.35, QED 0.34
Compound (SMILES): CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)c2ccccc21
InChIKey: FGANRYKDBBAZNE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 398.38, ALogP 1.74, HBA 7, HBD 2, PSA 137.99, QED 0.64
Compound (SMILES): O=P(OCCCl)(OCCCl)OCCCl
InChIKey: HQUQLFOMPYWACS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.49, ALogP 2.86, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: ZLCUIOWQYBYEBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 2.35, HBA 3, HBD 1, PSA 60.16, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)on3)no2)c1
InChIKey: IZACEFRWLWCRHN-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 329.31, ALogP 2.91, HBA 7, HBD 1, PSA 99.62, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1ccccn1)oc1ccccc12
InChIKey: IGFOFLGQRBUWRF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.43, ALogP 4.72, HBA 5, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): COc1cc(C(=O)NCc2ncccc2C)ccc1OC1CCN(C(C)=O)CC1
InChIKey: WEAFNNHVOBLEDO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.48, ALogP 2.72, HBA 5, HBD 1, PSA 80.76, QED 0.81
Compound (SMILES): COc1cc(CNCc2cccc3ccccc23)cc(OC)c1
InChIKey: XCNQBIYGAXEKQO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.39, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc(F)cc2)n1-c1ccc(F)cc1
InChIKey: KIUACJXNHUGBRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.52, ALogP 3.88, HBA 6, HBD 1, PSA 64.74, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: IXMYZGWPJNEIPP-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 322.36, ALogP 4.28, HBA 3, HBD 2, PSA 71.34, QED 0.75