lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1ccc2ccccc2c1)Cn1cncn1
InChIKey: XBCOIAMDEOJXJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 1.87, HBA 5, HBD 1, PSA 60.17, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1
InChIKey: HOOCPWROUKOPRU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.54, ALogP 1.51, HBA 6, HBD 1, PSA 79.31, QED 0.71
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NUNWJOSHDYYETR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.53, ALogP 2.4, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIKey: YSKDRZWHDOZTOR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
InChIKey: PPODNHJSOWFYOU-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 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1F
InChIKey: KCZYJJVXQYODDF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(N)=O)c1C
InChIKey: XDHDGAQHKDQNDR-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 431.51, ALogP 2.35, HBA 7, HBD 2, PSA 110.96, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1
InChIKey: JLPXIJHARIAIGD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.42, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): C[C@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)O)O[C@@H]4C)C3=O
InChIKey: FBNNGLOOTUKVRQ-DDHJBXDOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 634.55, ALogP 2.77, HBA 12, HBD 6, PSA 242.26, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: RCNMKEBJGWSETF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.82, ALogP 3.83, HBA 3, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1
InChIKey: WHNBPRSMBBKKLA-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 391.41, ALogP 2.04, HBA 8, HBD 1, PSA 120.62, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey: YPQAFWHSMWWPLX-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 181.15, ALogP 1.6, HBA 3, HBD 1, PSA 80.44, QED 0.55
Compound (SMILES): O=C(Cn1nnc2ccccc21)N1CCCCC1
InChIKey: YCOOLZHIOQGRCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.3, ALogP 1.44, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(C)cc3)c2c1.Cl
InChIKey: JAIFBGLVLBEYHH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 278.36, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc([N+](=O)[O-])cc2)no1
InChIKey: CHYLUJKDEVXEPC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.39, ALogP 2.69, HBA 8, HBD 1, PSA 124.57, QED 0.42
Compound (SMILES): Clc1ncc(CN2CCN(c3ccccc3)CC2)s1
InChIKey: CZPHEYMHFHOUKP-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 293.82, ALogP 3.12, HBA 4, HBD 0, PSA 19.37, QED 0.87
Compound (SMILES): COc1ccccc1OCCSc1nnc(CNC(=O)c2ccco2)n1C
InChIKey: YUKTYLJUMOJRRW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.45, ALogP 2.52, HBA 8, HBD 1, PSA 91.41, QED 0.44
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc(OCC)c1OCC
InChIKey: ZXTNYJWAORRSEI-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 481.59, ALogP 4.15, HBA 6, HBD 1, PSA 80.34, QED 0.58
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1
InChIKey: BGYMETCUBZBEKG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: SLTVINUBWFBHBB-QGOAFFKASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 3.44, HBA 5, HBD 0, PSA 69.67, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: HNNDDRZRIMGCMB-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 357.48, ALogP 3.95, HBA 5, HBD 0, PSA 54.68, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](CCSC)N2Cc3ccccc3C2=O)cc1
InChIKey: USBZRUITRZMMMD-NRFANRHFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.64, ALogP 3.43, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3ccccc23)c1.Cl
InChIKey: MGNQDASYFPGOJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.32, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: HISFCIIOWBMMKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.93, ALogP 4.15, HBA 6, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cc(C)on1
InChIKey: KXEFVOAHPJJCAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 3.35, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)/N=C(\N)c2ccccc2)cc1
InChIKey: UEKVOQXUKKPDLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.37, ALogP 2.18, HBA 3, HBD 1, PSA 81.75, QED 0.68
Compound (SMILES): Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1
InChIKey: GLPQQWMKPFZSDU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.31, ALogP 3.35, HBA 7, HBD 0, PSA 71.05, QED 0.47
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: HGDYBAMZXURDJP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 508.7, ALogP 6.47, HBA 6, HBD 0, PSA 55.15, QED 0.18
Compound (SMILES): COc1cccc(-n2c(S)nnc2Cn2nc(C(F)(F)F)cc2C)c1
InChIKey: WKJYVOUBCYBKJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.37, ALogP 3.14, HBA 7, HBD 1, PSA 57.76, QED 0.72
Compound (SMILES): C=C1[C@@H](O)[C@]23C[C@@H]1[C@@H](O)C[C@H]2[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
InChIKey: AZAZKLKDEOMJBJ-BOPAMEKVSA-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 359.51, ALogP 1.79, HBA 4, HBD 3, PSA 63.93, QED 0.62
Compound (SMILES): O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccc(C(F)(F)F)c1
InChIKey: QFHCTDHAXSGZNP-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 497.54, ALogP 2.93, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1I)Nc1ccccc1
InChIKey: OSFUFMGIPIECCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.16, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1(C)CC(N2CCN(CCO)CC2)=CC(S)=N1
InChIKey: POHBPMZVOIDPOU-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 269.41, ALogP 0.99, HBA 4, HBD 2, PSA 39.07, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIKey: DHBAWOOZJVXOPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.43, ALogP 4.48, HBA 3, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CN(Cc1ccccc1F)c1nc(-c2cccs2)nc2ccccc12
InChIKey: HYPFWOTVMPRAHH-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 349.43, ALogP 5.13, HBA 4, HBD 0, PSA 29.02, QED 0.51
Compound (SMILES): CCCCN(C)Cc1c(C)nc2ccc(OCC)cc2c1O
InChIKey: PRQBRKQUPBQXIS-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 302.42, ALogP 3.88, HBA 4, HBD 1, PSA 45.59, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O
InChIKey: DRVATLNPHRFCHG-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 337.34, ALogP 1.14, HBA 8, HBD 0, PSA 87.85, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: OZAWGWHFLIAFTI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.91, ALogP 1.89, HBA 7, HBD 0, PSA 92.7, QED 0.68
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: SWWGHHNWHIXURJ-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 315.37, ALogP 2.98, HBA 5, HBD 2, PSA 57.88, QED 0.83
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: YVNYQVSPOQFAEG-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 349.46, ALogP 5.66, HBA 4, HBD 2, PSA 49.94, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2
InChIKey: FMMULICEBVUPKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.51, ALogP 3.84, HBA 7, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1
InChIKey: NWTIYGORLHAHDS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.4, ALogP 1.76, HBA 5, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: IEEJAFWRAHWERX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 2.76, HBA 6, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): Cc1ccc2c(COC(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1
InChIKey: AIRNUSZQMYYBRN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 4.08, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: GICWANYBNFYUCN-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 511.68, ALogP 3.54, HBA 10, HBD 0, PSA 97.11, QED 0.37
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)c(C)c1
InChIKey: AQOLOXRRZPCBQR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 391.48, ALogP 3.19, HBA 5, HBD 1, PSA 72.16, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: ADSUTYNVUAOYJE-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 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O
InChIKey: FUSWFACGUOQHNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.3, QED 0.44
Compound (SMILES): CSc1ccc(CN(C)C(=O)c2cc3ccccc3o2)cc1
InChIKey: LRANEEDYCQWLBN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.41, ALogP 4.43, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: OGGNRHBUVZCNFU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475, ALogP 4.12, HBA 6, HBD 2, PSA 100.52, QED 0.56
Compound (SMILES): NC(=NOC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HLXXEHKLKZVDGP-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 331.35, ALogP 2.55, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: SKKPPXZXMHDBHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.34, ALogP 2.15, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)C(C)(C)C)nc2C1
InChIKey: YIEDVYMWOSWGSH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)NC1CCCC1
InChIKey: SXTYYBVUZYSOMY-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 335.86, ALogP 3.68, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIKey: CZZMGEJFUUVUMU-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 467.93, ALogP 4.77, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)C2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)C21
InChIKey: SDQGXNQDYJJFFE-UGZHJERJSA-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 442.51, ALogP 3.54, HBA 7, HBD 0, PSA 95.97, QED 0.37
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C)c2C)s1
InChIKey: JYDXDERJCUTWMU-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 453.6, ALogP 3.7, HBA 9, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1=COCCO1
InChIKey: KNRCNQSXRYDJJO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.43, ALogP 4.3, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): Cc1cc(-c2nnnn2-c2cc(Cl)cc(Cl)c2)no1
InChIKey: TWGZSIYMQDUBJP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.12, ALogP 2.93, HBA 6, HBD 0, PSA 69.63, QED 0.73
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(C)cc2)cc1OC
InChIKey: UQINBDOEPODHLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.58, ALogP 4.3, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ORCASTAXTFWXPD-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 415.5, ALogP 2.04, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): Cc1ccsc1-c1ccnc(-n2cccc2)n1
InChIKey: VWMAOCPEKHEGTE-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 241.32, ALogP 3.3, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1
InChIKey: XGBUDELNFLLPIY-UKMLZYKCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.82, ALogP 2.62, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-]
InChIKey: KWSMRTMQIZTIHV-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 350.36, ALogP 2.18, HBA 7, HBD 2, PSA 141.36, QED 0.64
Compound (SMILES): O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1cc(F)ccc1F
InChIKey: CRYTVUSZEICBGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): COc1ccc(C(=O)n2ccc(C)n2)cc1Br
InChIKey: IEFRDYMRUHNSSE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.14, ALogP 2.65, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NC1CC1
InChIKey: KMHMMEQTQYUQOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.32, ALogP 1.54, HBA 3, HBD 2, PSA 42.52, QED 0.8
Compound (SMILES): CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2ccc(F)cc2s1.Cl
InChIKey: GPKOMMQQTXCFBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.63, ALogP 6.31, HBA 6, HBD 0, PSA 49.33, QED 0.27
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: TZLGYULIQXLYGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.57, ALogP 2.57, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): O=C(O)CS(=O)(=O)c1ncc(Cl)cc1Cl
InChIKey: KVNKMVWBPSKPEO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.09, ALogP 1.25, HBA 4, HBD 1, PSA 84.33, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: URDYCKQBAGEFDD-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 3.16, HBA 6, HBD 1, PSA 90.29, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)c2cccnc12
InChIKey: KYJFSNLKLGJZPJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.39, ALogP 3.07, HBA 4, HBD 0, PSA 59.5, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1C
InChIKey: SMKZYABKHVQTBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.55, ALogP 5.3, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(NC1CC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: UYNZDXRNOXEABY-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 344.76, ALogP 1.52, HBA 7, HBD 2, PSA 105.82, QED 0.74
Compound (SMILES): O=C(Nc1nnc(SCc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIKey: YFYJYEWTBODQKC-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.53, ALogP 4.76, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1ccc2nc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1.Cl
InChIKey: RHCQBZAMAZCAAA-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 414.38, ALogP 5.18, HBA 5, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1
InChIKey: UMRBXTIKWRIUQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.78, ALogP 3.57, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1
InChIKey: RAAYHAGUEIHPEK-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 391.88, ALogP 3.58, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): C=C(C)CNCCN
InChIKey: DDOHLBXQNUTMBP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 114.19, ALogP 0.11, HBA 2, HBD 2, PSA 38.05, QED 0.4
Compound (SMILES): COC(=O)C1(C)Cc2cc(OC(C)=O)c(OC(C)=O)cc2N1
InChIKey: ROHZHZUPUYTOST-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 307.3, ALogP 1.44, HBA 7, HBD 1, PSA 90.93, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KVTANZMSACMJTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1
InChIKey: VZDDGDGLXBFWFX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.81, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccccc1Cn1cc(CCC(=O)NCc2cccc(Br)c2)c2ccccc21
InChIKey: AUPBWZQATNVZGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.4, ALogP 6.01, HBA 2, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)c2c(ccc3ccccc23)N1
InChIKey: KHPOXAZLBACGGW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.23, ALogP 5.62, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1
InChIKey: WAECUYWLFANIRE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.24, HBA 7, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): Cc1nn2cnnc2c(C)c1Cc1c(F)cccc1Cl
InChIKey: FGNSWJKEPNMUBK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.73, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.73
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1
InChIKey: HDZLFJKWWCDULE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.44, ALogP 2.71, HBA 7, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): COc1ccc(C(=N)NOC(=O)C2CCCCC2)cc1
InChIKey: FLPZHWQVYNBSMC-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 276.34, ALogP 2.65, HBA 4, HBD 2, PSA 71.41, QED 0.51