lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)n1
InChIKey: VFIIRZWRNSPSHG-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 395.36, ALogP 4.2, HBA 6, HBD 1, PSA 85.09, QED 0.7
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIKey: MNSJRKZXUPUHRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.5, ALogP 1.81, HBA 8, HBD 1, PSA 96.49, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: PQZHKRLGLHSPRV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.25, ALogP 1.48, HBA 7, HBD 1, PSA 82.81, QED 0.85
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1C(=O)O
InChIKey: QJJIDBPYWHGRRV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.43, ALogP 3.97, HBA 3, HBD 3, PSA 78.43, QED 0.61
Compound (SMILES): CCC(C)N1C(=O)CCC1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: QMYKOBWFYJNVCQ-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 318.37, ALogP 1.82, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)NC2(C(F)(F)F)C(F)(F)F
InChIKey: WYSXOMUJUNGCGO-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 410.31, ALogP 4.31, HBA 3, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIKey: WLDJMXOOOBJXQD-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 310.42, ALogP 1.91, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1
InChIKey: GKOLRBUJMBAZEK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.45, ALogP 3, HBA 6, HBD 1, PSA 86.11, QED 0.82
Compound (SMILES): NC(=O)COc1ccc(-n2cnnn2)cc1
InChIKey: GCMVZWZLMVMYSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.2, ALogP -0.47, HBA 6, HBD 1, PSA 95.92, QED 0.75
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](CO)O1
InChIKey: BFJKGHQRGJNSAY-CATXTZAESA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.68, ALogP 5.82, HBA 6, HBD 1, PSA 67.18, QED 0.21
Compound (SMILES): O=C(NCCSCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: DMYBFHBFDACRRD-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 310.81, ALogP 3.99, HBA 3, HBD 2, PSA 54.27, QED 0.79
Compound (SMILES): Cl.OCCCCNCc1ccc(OCc2ccccc2Cl)cc1
InChIKey: SYPJCJJCZZAIRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.83, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): O=C(NCc1nnnn1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: BGMRAQZNJRUNRM-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 332.25, ALogP 1.23, HBA 8, HBD 1, PSA 128.98, QED 0.55
Compound (SMILES): COc1ccc(-c2noc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: YXRGQMSYEMKUTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.4, ALogP 2.7, HBA 8, HBD 1, PSA 104.94, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2
InChIKey: IVQWXHIDEXVNFD-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 383.47, ALogP 3.71, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CCC(C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1C2c1cccs1
InChIKey: WVTRRXIENAOPJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.53, ALogP 5.35, HBA 7, HBD 2, PSA 78.6, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: CSXZKGNQIJVFPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(C)cc2)cc1
InChIKey: CCJUUPLSYPGETI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C
InChIKey: OMSQGHMGFWTXNF-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 426.57, ALogP 3.45, HBA 8, HBD 0, PSA 76.8, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1
InChIKey: LEUUQPOUJRNFNP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.81, ALogP 4.91, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccccc3C)cc2c1O
InChIKey: KKQWNYRQDWVUCF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.53, ALogP 2.84, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIKey: SQENAIOQAYJXEZ-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 446.44, ALogP 2.9, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): CCCCNC(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: OJXDPRXVTVCAFL-INTLEYBYSA-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 314.47, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)N(Cc1cc2ccccc2nc1O)C(=O)C(C)(C)C
InChIKey: FZJJDILRQGEOHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.4, ALogP 3.72, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: XOBPSWPBQQPLBL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 404.44, ALogP 1.62, HBA 7, HBD 1, PSA 107.61, QED 0.64
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3OC)CC2)c1
InChIKey: PCDBTVJKQDGUJA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 393.53, ALogP 4.5, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(c1cnn2cccnc12)N1CCN(c2ccccc2)CC1
InChIKey: JWMYQXADQAHARQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.36, ALogP 1.69, HBA 5, HBD 0, PSA 53.74, QED 0.72
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1
InChIKey: ZCPDNHYCKFESLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.38, ALogP 0.76, HBA 3, HBD 1, PSA 77.92, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(SC(F)F)cc2)C(=O)N1
InChIKey: XDEBEPFCNUPUOP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.27, ALogP 1.14, HBA 6, HBD 3, PSA 99.66, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIKey: VIQBLQIYBBLZGJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.52, ALogP 4.42, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: CCJUSPPXYFZOPM-NEKDWFFYSA-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 497.55, ALogP 4.53, HBA 6, HBD 2, PSA 98, QED 0.37
Compound (SMILES): C=CCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIKey: JQKXLCYWAVHNFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.39, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIKey: GCFRGSSFKPOMTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccncc2)c1
InChIKey: YQBUWPXILDTRHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CSc1nc(Oc2ccc(F)cc2)c2ccccc2n1
InChIKey: ZNCJGJHTCGJYRV-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 286.33, ALogP 4.28, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: JLICEOPSGUJLDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.45, ALogP 3.86, HBA 7, HBD 1, PSA 102.1, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1C
InChIKey: WUZWFRWVRHLXHZ-ZKWNWVNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.61, ALogP 7.78, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: VKZHFXVLWXNOQE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.48, ALogP 3.71, HBA 5, HBD 1, PSA 99.5, QED 0.49
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ncnn23)c(Cl)c1
InChIKey: QADZQXDOQJSGQW-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 273.73, ALogP 3.14, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C1NC(c2ccco2)Nc2ccccc21
InChIKey: QCRTXSVKRLCOBJ-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 214.22, ALogP 2.13, HBA 3, HBD 2, PSA 54.27, QED 0.76
Compound (SMILES): Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1
InChIKey: HFRKRMZHGJGIID-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.25, ALogP 1.46, HBA 5, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): COc1c(OC)c2occc2c2oc(=O)ccc12
InChIKey: BQPRWZCEKZLBHL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1
InChIKey: SVXVEBYNNBQSPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.76, ALogP 3.58, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: URDHXRNMNRJWLA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 1.52, HBA 8, HBD 0, PSA 82.13, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: YVXABMGBGJSETK-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 466.99, ALogP 4.93, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1
InChIKey: XPTMIANDLJCJSL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.44, ALogP 2.26, HBA 5, HBD 1, PSA 45.17, QED 0.84
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1
InChIKey: SXVQPOKDBMQXIS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.9, ALogP 5.16, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): CCCCOc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)cc1OCC
InChIKey: SQDDRADJEKPDSI-CSKARUKUSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.52, ALogP 4.83, HBA 4, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N
InChIKey: XJNIDPXCCOSCQA-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 397.57, ALogP 3.79, HBA 7, HBD 2, PSA 97.99, QED 0.73
Compound (SMILES): Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: QDMGBQHMNDMPRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.35, ALogP 3.57, HBA 7, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C=O
InChIKey: PPEYODGHGWCLLE-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 278.31, ALogP 3.79, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): O=C(O)CC1=C(c2ccc(F)cc2)CCC1=O
InChIKey: FWUKGENQDVFUBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.23, ALogP 2.42, HBA 2, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: RPEALYWUDARZQV-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: QQNCIFOCPQNHSO-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 471.51, ALogP 2.96, HBA 7, HBD 1, PSA 91.56, QED 0.45
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCN3COc4ccccc4C3=O)cc2)S1
InChIKey: RFMNEXVCPAPDRA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.44, ALogP 2.45, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C(CSc1n[nH]c(C2CCCC2)n1)NC1CCCC1
InChIKey: MPSMKGMKXNBOLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1
InChIKey: MFGULFDETHTLPH-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.8, ALogP 2.94, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1ccc(OCCCC(=O)N2CCCc3ccccc32)cc1
InChIKey: URRYYXTVTVDCSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 3.83, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1cc2ncn(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)c2cc1C
InChIKey: NNLTXDVKHDAIBQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.48, ALogP 3.28, HBA 5, HBD 0, PSA 75.51, QED 0.61
Compound (SMILES): Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: AWHDJCHZERHUQO-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 257.25, ALogP 3.72, HBA 1, HBD 2, PSA 36.02, QED 0.8
Compound (SMILES): Cc1nc2nc(NC(=O)c3ccccc3F)nn2c(O)c1Cl
InChIKey: KPYOAMMNPQQETM-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 321.7, ALogP 2.18, HBA 6, HBD 2, PSA 92.41, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC2CCCCCC2)c1C
InChIKey: FTQNRZDIUCMOHM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 4.64, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: MOBGNTAHTMVGRR-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 362.89, ALogP 3.48, HBA 4, HBD 1, PSA 40.96, QED 0.52
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCC2(CC1)OCCO2
InChIKey: QKQOAPXDDCCHML-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 374.26, ALogP 3.52, HBA 4, HBD 0, PSA 48, QED 0.74
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccccc1
InChIKey: VNPXKXSKKUVBEM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.38, ALogP 3.01, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)CC1
InChIKey: UDQGFOJOFGTYJL-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 423.83, ALogP 3.46, HBA 5, HBD 0, PSA 53.74, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: HQAMMSMEKJLXDA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.54, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCC(C)C2
InChIKey: WSOISFMHBFFWRQ-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 239.34, ALogP 2.63, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: HXIQLZLEGRQPGU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 276.25, ALogP 2.84, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccccc1
InChIKey: ZWYSLPOHOBPSLC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.26, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1ccc2nc(-c3ccc(C)s3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: ZUVFQKUDYNBCLG-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 377.47, ALogP 5.19, HBA 6, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): Cc1cc2c(cc(C(=O)NCc3cccnc3)n2Cc2ccc(Cl)cc2)o1
InChIKey: MGGKTAQREZGTDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.85, ALogP 4.57, HBA 4, HBD 1, PSA 60.06, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccs1)c1ccc2ccccc2c1
InChIKey: PNWPVJRAOUNGON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.35, ALogP 3.94, HBA 4, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: GQKCBYFGTYNZCM-XGGBRTKESA-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 465.77, ALogP 5.94, HBA 3, HBD 3, PSA 36.09, QED 0.34
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(O)n2Cc2ccco2)cc1
InChIKey: WBRFHUJIRMSAGT-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 372.45, ALogP 3.48, HBA 7, HBD 2, PSA 93.18, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: GMKPJAFPJOFANR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.38, ALogP 4.18, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCOCCCN1CN(Cc2ccco2)CN=C1S
InChIKey: NJGVYWHERVNLNN-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 283.4, ALogP 2.02, HBA 5, HBD 1, PSA 41.21, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BHJIQASZMLOJEN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 465.6, ALogP 1.4, HBA 5, HBD 2, PSA 126.64, QED 0.64
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1
InChIKey: CEKUCPDPBKGULU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.33, ALogP 2.51, HBA 6, HBD 1, PSA 85.09, QED 0.79
Compound (SMILES): S=P(C1CCCCC1)(C1CCCCC1)[C@H](c1cccnc1)N1CCCC1
InChIKey: FBWTYIXFANPCFM-JOCHJYFZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.58, ALogP 6.32, HBA 3, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1
InChIKey: RJEBTOHXWNTDIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.58, ALogP 4.51, HBA 4, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C.Cl
InChIKey: LGXXWDUNEDGSKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.34, ALogP 2.51, HBA 5, HBD 2, PSA 81, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CSc1ncc(CO)n1Cc1ccc(F)cc1
InChIKey: RLIOHWYWJKLJCZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.46, ALogP 3.3, HBA 6, HBD 2, PSA 76.38, QED 0.57
Compound (SMILES): CN(C)c1nccc(N(Cc2ccccc2)Cc2ccccc2)c1C#N
InChIKey: FSZZPPMHTJCPBD-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 342.45, ALogP 4.23, HBA 4, HBD 0, PSA 43.16, QED 0.67
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIKey: DMBKIXDEHSKJIA-YBFXNURJSA-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 441.96, ALogP 5.57, HBA 5, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c4ccccc4nc-3c2O)cc1OC
InChIKey: ANCCZMQWPMZSRQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.58, ALogP 4.08, HBA 9, HBD 3, PSA 141.59, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2cccc(Cl)c2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: UJTBIBFADKQOFG-MDZDMXLPSA-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 377.84, ALogP 4.36, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: QZOQJNYGJWAZLJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.54, ALogP 5.24, HBA 4, HBD 1, PSA 75.44, QED 0.55