lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1
InChIKey: JTJFAAGBOQEMPU-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 347.21, ALogP 3.24, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c2-n2cccc2)cc1
InChIKey: IHRXGKZQYQTNPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.08, ALogP 4.88, HBA 6, HBD 1, PSA 58.33, QED 0.34
Compound (SMILES): CCOC(=O)CN(C)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1
InChIKey: XVQXIPWCVWNUHW-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 465.47, ALogP 3.4, HBA 7, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NCC(C)CSc2ccc(C)cc2)c(OC)c1
InChIKey: UNJMKKYGQKDFJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 4.56, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc(=O)c2c1
InChIKey: SNTGVPYSKZHFBX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 341.79, ALogP 4.57, HBA 3, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): OCC1OC(/C=C\c2ccccc2)C=CC1Oc1ccc2c(c1)OCO2
InChIKey: XABUZAPEWOEFMZ-SREVYHEPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.39, ALogP 3.19, HBA 5, HBD 1, PSA 57.15, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c(C)c1
InChIKey: DMHNNOSYXDDKFW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cc2c(=O)c(C(=O)c3ccncc3)cn(CC(=O)Nc3cccc(C)c3C)c2cc1C
InChIKey: ZIFRYVNATWVEKQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.52, ALogP 4.5, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIKey: CGKXLDNJSGUUBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.52, ALogP 2.03, HBA 7, HBD 2, PSA 123, QED 0.53
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)c2ccccc2)n1
InChIKey: LRSRFHONBBKZEL-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 266.3, ALogP 2.26, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NCCN1CCOCC1
InChIKey: JCFYOOKCQNYULO-SNAWJCMRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.78, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F
InChIKey: GAPUHAUTKDLULX-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 352.29, ALogP 3.33, HBA 3, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccccc5n34)CC2)cc1
InChIKey: VHKRSABENHDENI-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 447.56, ALogP 3.64, HBA 7, HBD 0, PSA 62.97, QED 0.44
Compound (SMILES): COC(=O)COc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: UZMHLHIQDNPGAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.33, ALogP 2.26, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): CCCCNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIKey: SUOQLKMIGCWRBO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.43, ALogP 1.86, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: XXXAYHZQJXGIKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 2.58, HBA 7, HBD 2, PSA 113.34, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1
InChIKey: MZKFYHWBPCHFIE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.45, ALogP 1.23, HBA 6, HBD 2, PSA 114.04, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)C2CCNCC2)cc1.Cl
InChIKey: IQGHJDJWYVPSGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 203.28, ALogP 2.18, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)nc3ccccn23)cc1OC
InChIKey: AXENTLCSSLSXLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.4, ALogP 2.63, HBA 5, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
InChIKey: CTNYCEMIFCJNPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VXPGZFFYIXDRSQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.46, ALogP 4.45, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COc1ccc(Cn2c(S)nnc2-c2ccc(OC)cc2)cc1
InChIKey: FSRRARMKISZPRA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.41, ALogP 3.3, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)CC1
InChIKey: LOWSJPNUDJDNEM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.47, ALogP 1.36, HBA 7, HBD 1, PSA 84, QED 0.83
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WGZQZVLEHMVVJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 4.67, HBA 7, HBD 1, PSA 103.18, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1
InChIKey: XOIVWBIVVFVQEU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 319.39, ALogP 1.01, HBA 7, HBD 2, PSA 102.9, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: PUOGDXPWFUYYGN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(c4ncccn4)CC3)C2=O)c1
InChIKey: PLEOVFTXTVSYCN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.84, ALogP 1.63, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)C(C)C)CC2)cc1
InChIKey: FWGMMDVANSABET-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.62, ALogP 3.77, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1OC
InChIKey: NNRFOBBNLXNIKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(S)=N1
InChIKey: CDQHRZRAMWXLIA-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 376.91, ALogP 4.94, HBA 4, HBD 3, PSA 56.06, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: VUJKZSAGNSGRFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.47, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1noc(-c2ccncc2)n1
InChIKey: RVXINXXVYCGNAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.16, ALogP 3.57, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VYXVGTQYKCHJDZ-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 393.55, ALogP 3.06, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QQNMHBOUINCTIU-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 317.37, ALogP 1.68, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: RRNHSCGHVCZZII-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 385.83, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC
InChIKey: IPQVYLJBDWOFAJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 3.17, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: QPLWWBOTMCFUGS-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 374.74, ALogP 2.92, HBA 6, HBD 2, PSA 127.22, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCCC(C)C2)cc1OC
InChIKey: VSXRYUDTFMVIBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 1.69, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C3CC4CCC3C4)CC2)c1
InChIKey: CFWJZVAHHGUKAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.39, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C1CN(C(=O)c2cccc(Br)c2)C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: JXOMJAHFOPKVOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.74, ALogP 5.29, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CCOc1ccc2[nH]c(NCCCO)nc2c1
InChIKey: RIKFMEMXWSZGGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.29, ALogP 1.76, HBA 4, HBD 3, PSA 70.17, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: LAQLWNURBVQLLN-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 348.24, ALogP 3.32, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(CCn1c(=O)oc2ccc(Cl)cc21)NCCCN1CCOCC1
InChIKey: QEMZUJIVNLTIOD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.83, ALogP 1.48, HBA 6, HBD 1, PSA 76.71, QED 0.75
Compound (SMILES): Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
InChIKey: CDTFDGJVVJAFQU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.21, ALogP 3.64, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): O=C1CN(C(=O)COc2ccccc2F)c2ccccc2N1
InChIKey: HATOWAYMHFJCPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.29, ALogP 2.19, HBA 3, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(OC(F)F)c1)c1ccco1
InChIKey: FRPXDHHBJVFJST-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.33, ALogP 2.91, HBA 4, HBD 1, PSA 54.71, QED 0.85
Compound (SMILES): CC(=O)c1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1
InChIKey: GACGKQXEERTIQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.48, ALogP 3.97, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: HNPDRRLXOJUUSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.76, ALogP 2.13, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): CCCc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIKey: VZKAIMHIEHYSMG-KWYVSSJISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.57, ALogP 5.34, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1
InChIKey: YBEVARNSCIXTOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.55, ALogP 2.54, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): Fc1ccc(CN2C=Nc3cccc4cccc2c34)cc1
InChIKey: HKQMAJNJVGOURA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.31, ALogP 4.66, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HBWZDUDIAVOLHM-OKZBNKHCSA-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 339.39, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: FPLVWQKJWBMJCK-NVWLLVNRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.14, ALogP 7.59, HBA 4, HBD 0, PSA 42.43, QED 0.24
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C
InChIKey: WYKOEAHQFQZETQ-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 372.45, ALogP 2.94, HBA 4, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): NCCP(=O)(O)O
InChIKey: QQVDJLLNRSOCEL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 125.06, ALogP -0.88, HBA 2, HBD 3, PSA 83.55, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BXRIJNFJSWTNQJ-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 354.81, ALogP 2.08, HBA 4, HBD 0, PSA 70.83, QED 0.85
Compound (SMILES): CC(C)C(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: DWZVHUCCCGSHSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 4, HBA 3, HBD 2, PSA 62.47, QED 0.77
Compound (SMILES): CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: OOGAHNNWQMSGNQ-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 315.37, ALogP 1.56, HBA 4, HBD 2, PSA 92.5, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIKey: LLRHDZOVWDBASW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.57, ALogP 1.44, HBA 7, HBD 2, PSA 90.87, QED 0.71
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(C)o2)CC1
InChIKey: HLDYHRAPFOGKPG-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.58, ALogP 3.71, HBA 5, HBD 1, PSA 91.98, QED 0.76
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3F)cc2O)cc1OC
InChIKey: XOHAQDFCNKFVHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1
InChIKey: QOHNRGHTJPFMSL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.69, ALogP 5.21, HBA 6, HBD 4, PSA 72.84, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCO2)cc1
InChIKey: UFJLKZAUOMEQMC-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 320.39, ALogP 1.69, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCC1(C)CC(=O)c2c(ccc3oc(C(=O)NCc4ccccc4)c(C)c23)O1
InChIKey: QUIPEGJWPRIIKN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 4.81, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4)c3C2)cc1
InChIKey: NIYKVTDMCXVTOM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 549.61, ALogP 6.46, HBA 8, HBD 0, PSA 104.33, QED 0.18
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: QEXMAYMATHBQRP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 2.79, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SHUWDTVLRJIUBG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.71, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccccc1
InChIKey: GVGRXBYJSUMCDX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.39, ALogP 3.56, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1c[nH]c(=O)nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: RWIZPNLHQUHYCY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.78, ALogP 3.48, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: UHSYHNDWGPBXAP-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 460.04, ALogP 3.97, HBA 4, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIKey: PZKPENWSOUIUIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 509.97, ALogP 2.5, HBA 7, HBD 2, PSA 131.11, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c1
InChIKey: GLWKWBJANRQKKO-ZRDIBKRKSA-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 462.57, ALogP 2.24, HBA 7, HBD 1, PSA 104.98, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC
InChIKey: CAGQRSAJAAOZOS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.45, ALogP 3.16, HBA 7, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCc1cccc(Cl)c1
InChIKey: VYPAJNRQTBPMMC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.83, ALogP 4.7, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): Clc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIKey: DOKHXGNHNRPWDA-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 377.9, ALogP 5.57, HBA 4, HBD 0, PSA 29.02, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC
InChIKey: VJGSNLOPZZSCQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 437.52, ALogP 4.44, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): O=C1N=C(Nc2cccc(O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: AQGJOQSLPDCUSR-ZSOIEALJSA-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 341.35, ALogP 3.38, HBA 6, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): C=CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIKey: GZBDVIZSHHNANG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.31, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CCN(CCNCC(O)COc1ccccc1C(C)C)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: FDAXQQQXNZKPNP-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 370.54, ALogP 3.97, HBA 4, HBD 2, PSA 44.73, QED 0.59
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: KFMXXPMIMXBBFO-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 329.43, ALogP 3.39, HBA 4, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1
InChIKey: OPHOGRPOQHECNY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.45, ALogP 1.73, HBA 7, HBD 1, PSA 101.49, QED 0.69
Compound (SMILES): COc1ccc(OC)c(N2C(=O)CC(C(C)c3ccccc3)C2=O)c1
InChIKey: RFYSRYCQDCHSKN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 3.39, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(N1CCCC1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIKey: XCMGVBQMYKSDJL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.95, ALogP 3.74, HBA 6, HBD 0, PSA 65.46, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: BMIYOTRWMWVWQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.44, ALogP 2.85, HBA 7, HBD 1, PSA 91.04, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: LMBCCAAXSVXJCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 521.57, ALogP 2.84, HBA 7, HBD 4, PSA 151.51, QED 0.3
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21
InChIKey: MVNXSCYTPLFIMJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.45, ALogP 3.48, HBA 3, HBD 0, PSA 57.69, QED 0.63