lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1
InChIKey: FEUOQKXSVUISIZ-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 343.38, ALogP 3.34, HBA 5, HBD 1, PSA 73.86, QED 0.62
Compound (SMILES): CCOc1ccc(C2NC(=O)c3[nH]nc(C)c32)cc1
InChIKey: USMHEZIKSYPOQV-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 257.29, ALogP 1.95, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O
InChIKey: LLVHEKQKWMEUKV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.75, ALogP 2.22, HBA 4, HBD 1, PSA 78.62, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1
InChIKey: ZNOGPPWTQPHRRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.43, ALogP 3.26, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JLUDJWUBZWVNHD-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 398.85, ALogP 2.15, HBA 7, HBD 1, PSA 81.91, QED 0.64
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc12
InChIKey: VODJZGTWHHSHOF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.29, ALogP 6.05, HBA 5, HBD 2, PSA 79.42, QED 0.41
Compound (SMILES): CCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1
InChIKey: ZQVJFGVEBMWMJF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.51, ALogP 4.13, HBA 4, HBD 1, PSA 43.29, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(C)cc3)sc2c1
InChIKey: BSUXPKCFZWCGQJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.42, ALogP 3.58, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc(C3C(N)=NC(S)=C(C#N)C34CCCCC4)n2)cc1
InChIKey: QGXCRUVIXCXSER-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.57, ALogP 5.19, HBA 6, HBD 2, PSA 75.06, QED 0.69
Compound (SMILES): COCCNC(=O)CN1CCOc2ccccc21
InChIKey: PSXVDMNFKGQLDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.3, ALogP 0.65, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC
InChIKey: XPXVUFTVLLXKDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.64, ALogP 3.56, HBA 7, HBD 2, PSA 106.2, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1
InChIKey: MLUNEDVTYQTLNG-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 479.62, ALogP 2.81, HBA 6, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): COc1ccc(-n2ncc(S(=O)(=O)c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIKey: YKTFPDPMGVDHHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.91, ALogP 5.03, HBA 5, HBD 0, PSA 61.19, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl
InChIKey: LYMNPRAIEYTRSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.44, ALogP 3.08, HBA 5, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIKey: GFLLKPJXRSRDRZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.49, ALogP 2.51, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(Cn1ncn2cccc2c1=O)N1CCCCC1
InChIKey: HDCPHEZHSKNIOW-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 260.3, ALogP 0.51, HBA 5, HBD 0, PSA 59.61, QED 0.79
Compound (SMILES): Cc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3
InChIKey: GZUOTRVJWDNTPO-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 333.42, ALogP 4.13, HBA 5, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-]
InChIKey: CYVGLGSYKMJWOI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.36, ALogP 2.26, HBA 5, HBD 0, PSA 79.58, QED 0.64
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)s1
InChIKey: PTXKTQGMTPRWGT-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 341.48, ALogP 2.81, HBA 6, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): COC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: ZHLXMOCANFFGJO-HKWRFOASSA-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 384.44, ALogP 4.28, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O
InChIKey: QOQLPPVRTBCSGN-OTYYAQKOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.52, ALogP 4.96, HBA 7, HBD 0, PSA 72.45, QED 0.52
Compound (SMILES): Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIKey: WRAKMRLCVVYPCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 592.38, ALogP 4.84, HBA 8, HBD 2, PSA 155.42, QED 0.2
Compound (SMILES): Cc1nc(N2CCc3ccccc3C2)nc(O)c1Cc1ccccc1
InChIKey: CDSUTEQMFGBFHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.42, ALogP 3.64, HBA 4, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O
InChIKey: UIDDPSFDRZLNDH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.28, ALogP 1, HBA 6, HBD 0, PSA 89.98, QED 0.8
Compound (SMILES): CCCNC(=O)c1c(O)nc2c(c1O)CCCC2
InChIKey: BZLMMAZHDXEDDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.51, HBA 4, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): CCN(CCO)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIKey: VSYWTGYJTFDROY-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 358.83, ALogP 3.53, HBA 4, HBD 1, PSA 66.57, QED 0.73
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: DOFPKSHHGWAECY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.36, ALogP 3.25, HBA 4, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(C[S+]([O-])Cc3ccccc3Cl)o2)CC1
InChIKey: VEXXSASHNMFPQC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.93, ALogP 3.3, HBA 5, HBD 0, PSA 86.05, QED 0.65
Compound (SMILES): CCc1nc2sc3c(O)cc(O)nc3c2cc1C
InChIKey: QWMOYZZAFHNQKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.32, ALogP 3.13, HBA 5, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): COc1ccccc1CCC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIKey: FYGFLVPUBFLXQA-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 424.52, ALogP 4.32, HBA 6, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CC2)n1N
InChIKey: WEXNOHWXHPSVKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.46, ALogP 1.85, HBA 10, HBD 2, PSA 132.84, QED 0.45
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: NNBAZVUVMQINHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCCc2ccccc21
InChIKey: ATEQWWKPZTUYBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.9, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIKey: JKYFYMIMGWUQHP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.52, ALogP 2, HBA 7, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): COc1cccc(CN2CCN(c3nc4nonc4nc3N3CCCCC3)CC2=O)c1
InChIKey: GUSPSRBOSJHDOE-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 423.48, ALogP 1.86, HBA 9, HBD 0, PSA 100.72, QED 0.61
Compound (SMILES): CCOc1cc(C(=O)NC)cc(Br)c1OC
InChIKey: CAJFMUZKOWNDAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.14, ALogP 2.22, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(Oc2ncnc3c2oc2ccc(Br)cc23)cc1
InChIKey: MDRFVCRGJNMYND-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.19, ALogP 4.94, HBA 5, HBD 0, PSA 57.38, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIKey: ITNMNPDVFUDVGG-ZHZULCJRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.06, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(CN1CCc2ccccc21)NC(=O)NCc1ccccc1
InChIKey: WKMCIPPVKRJHQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.37, ALogP 2.08, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1
InChIKey: SPKWBWGLHCXNMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.36, ALogP 1.23, HBA 7, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): CC1CCC(NC(=O)C2c3ccccc3C(=O)N2Cc2cccs2)CC1
InChIKey: WKQIYXTXEWWFTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.5, ALogP 4.14, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCCC2)s1
InChIKey: ODZRGFDFRMGEBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.52, ALogP 3.97, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)C2CCCCC2C(=O)OCC(F)(F)F)o1
InChIKey: OKXHJRKDYZGAEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.37, ALogP 2.98, HBA 6, HBD 1, PSA 94.84, QED 0.7
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccco1
InChIKey: WVYQMRINNWFNSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.33, ALogP 4.25, HBA 5, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2csc(C(=O)N3CCCC3)c2)c(OC)c1
InChIKey: LGVBTBFLGOCLGR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.49, ALogP 2.8, HBA 6, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): COc1ccc(C)c(NC(=O)NCCc2c[nH]cn2)c1
InChIKey: YXSLQPVSUMNXET-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 274.32, ALogP 2.09, HBA 3, HBD 3, PSA 79.04, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2nnn3-c2ccc(F)cc2)o1
InChIKey: REBWDHWNBQUKTL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.38, ALogP 3.02, HBA 9, HBD 0, PSA 95.93, QED 0.29
Compound (SMILES): ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
InChIKey: MIUDTZXWNHEWKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.15, ALogP 4.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2c(C)cc(C)cc12
InChIKey: ZDLUDHAOMGAVFZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6283 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.39, ALogP 3.51, HBA 4, HBD 3, PSA 82.33, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: LNGQSIFKSWPQHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.41, ALogP 1.41, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCCOCC)c2c1
InChIKey: NTQPMFXVBCUFPR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.6, ALogP 3.53, HBA 6, HBD 2, PSA 110.28, QED 0.39
Compound (SMILES): O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIKey: ZEADHJZXULIPQZ-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 337.3, ALogP 3.18, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: GQKNIBASRJXHPJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 3.76, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): O=C(O)CCSc1nc2cc(Br)ccc2[nH]1
InChIKey: HOZIZHLTEQHZBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.17, ALogP 2.89, HBA 3, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIKey: RPAUZXHQHCSHKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.33, ALogP 2.69, HBA 4, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): Cc1ccc(SCC(=O)N2CCCC2)cc1
InChIKey: KWHVJEUEUMPYAY-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 235.35, ALogP 2.71, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NCc2cccc(Br)c2)cc1
InChIKey: AXQVARVJGFLCSX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 306.16, ALogP 3.76, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1cc(Br)cc(Br)c1O
InChIKey: FJTAHGAHMFGGFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.1, ALogP 3.97, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: HNASCFWUWMZAFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.34, ALogP 2.04, HBA 7, HBD 2, PSA 119, QED 0.41
Compound (SMILES): CCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CMJCTPYRWRLGQH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.5, ALogP 1.46, HBA 7, HBD 1, PSA 79.16, QED 0.71
Compound (SMILES): CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIKey: LWYTUAVMEHVPDK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.25, ALogP 1.35, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): COc1cc(Br)c(CC(=O)NC2CC2)cc1OC
InChIKey: BEIYIWAQRFQNKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.18, ALogP 2.29, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc2ccccc12
InChIKey: YWBYDNKDUSJGHK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.49, ALogP 4.65, HBA 5, HBD 0, PSA 60.48, QED 0.64
Compound (SMILES): [O-][N+]1=CC(c2ccccc2)=[N+]([O-])C2CCCCC21
InChIKey: HHSCFCYOSJBGHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 1.89, HBA 2, HBD 0, PSA 52.14, QED 0.56
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1
InChIKey: KNMLUPLOYQSWKO-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 344.44, ALogP 1.98, HBA 6, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): Cc1cc(C(F)(F)F)cc(NNC(=O)NC(=O)c2c(F)cccc2Cl)n1
InChIKey: AGFXUJKQMUVYCL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 390.72, ALogP 3.67, HBA 4, HBD 3, PSA 83.12, QED 0.55
Compound (SMILES): CCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIKey: OLEVNZWKVOAFRW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.49, ALogP 3.99, HBA 5, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)Nc1ccc(F)c(F)c1
InChIKey: AUUPYCHYWBKMAE-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 498.46, ALogP 5.49, HBA 7, HBD 2, PSA 88, QED 0.22
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O
InChIKey: MISGETBKDVGRLD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.46, ALogP -0.56, HBA 10, HBD 1, PSA 98.68, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c(O)nc1C
InChIKey: FXDLBWVSYYXICK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 253.25, ALogP 1.45, HBA 6, HBD 1, PSA 85.72, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)N2c3ccccc3CC2C)cc1
InChIKey: LZBRNWFWTJDQAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.38, ALogP 3.61, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: CMTWATSNKIHECK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.9, HBA 4, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccco1
InChIKey: BNQXPASBLAJLKD-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.3, ALogP 2.45, HBA 3, HBD 1, PSA 70.75, QED 0.83
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccccc1Cl
InChIKey: WWZKTJWODSYAGE-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 449.69, ALogP 5.21, HBA 4, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)NC2=NCCS2)cc1
InChIKey: RVFMULXJLAFUCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.32, ALogP 1.59, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCOc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1
InChIKey: CILITIDTDBJVRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.27, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccncc1
InChIKey: VBDPWMICINRXDB-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 414.51, ALogP 2.76, HBA 4, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIKey: BYHGFIYOZJWIDJ-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 420.41, ALogP 5.16, HBA 5, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cccs3)C2)c1
InChIKey: PFMJMKIGDGEERT-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 489.64, ALogP 4.36, HBA 6, HBD 1, PSA 95.91, QED 0.53
Compound (SMILES): Fc1ccc(OCc2nnc(SCCN3CCOCC3)o2)cc1
InChIKey: XVEUMPXFAGBCBS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.39, ALogP 2.21, HBA 7, HBD 0, PSA 60.62, QED 0.72
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: MEOGKJOTLWVCRS-RMKNXTFCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)Nc1onc(C)c1C#N
InChIKey: KOWMKJWIYGWDOM-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 257.25, ALogP 2.12, HBA 5, HBD 1, PSA 88.15, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: ISFLDDQAQYQJOK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.47, ALogP 3.09, HBA 3, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nc(C)cc(C)n2)cc1
InChIKey: QLWLTAJPTCNJBZ-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 461.61, ALogP 5.42, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1
InChIKey: QUGXIIDVVIMTCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.92, ALogP 3.16, HBA 8, HBD 2, PSA 115.58, QED 0.44
Compound (SMILES): O=C(Nc1cc(O)nc2ncnn12)c1ccccc1F
InChIKey: XKXWIEWIXRQRCK-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 273.23, ALogP 1.22, HBA 6, HBD 2, PSA 92.41, QED 0.73
Compound (SMILES): CCC(=O)N1CCN(C(C)=O)C1c1ccccc1
InChIKey: XCUQKYCLJBVVGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.31, ALogP 1.79, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl
InChIKey: PSYFVGWQOHNAMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.78, ALogP 3.4, HBA 6, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: FKNYGCQAIMTBIN-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 384.51, ALogP 1.83, HBA 6, HBD 1, PSA 56.76, QED 0.8
Compound (SMILES): CSc1nc(NCC(C)C)c2c3c(sc2n1)CN(C)CC3
InChIKey: DWUSHQCRSFVQQX-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 322.5, ALogP 3.47, HBA 6, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1
InChIKey: UVABICLKOUEQDB-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 498.93, ALogP 3.74, HBA 5, HBD 1, PSA 92.78, QED 0.48