lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1
InChIKey: LGCFFMPQJCFESL-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 420.49, ALogP 4.41, HBA 7, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): Cc1cccc(-n2c(S)nnc2CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: VRRDUIBPADYHAW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4299 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.43, ALogP 2.83, HBA 8, HBD 1, PSA 91.67, QED 0.43
Compound (SMILES): CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1
InChIKey: MBGSMOUVBQVGNH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.47, ALogP 3.33, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccccn3)no2)cc1
InChIKey: YJVUAAJRRSJRRU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 3.03, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: WQNHVWFKYFICQS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.5, ALogP 3.38, HBA 5, HBD 2, PSA 72.88, QED 0.7
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VWGFGGZHMWWZTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 3.13, HBA 4, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCn1c(CN2CCOCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: RLIYRNWKELNSIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.53, ALogP 3.17, HBA 8, HBD 1, PSA 87.08, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
InChIKey: CIBZECAENHZALH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1
InChIKey: QFYNHSIJRAZEIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.54, ALogP 4.49, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): Cc1c(C)n(C(=O)CN2CCC(C)CC2)c2ccccc12
InChIKey: TZDKNVWAMSXZSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.4, ALogP 3.63, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: XVHBVZKMMKELKT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.44, ALogP 4.43, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: UJDRDNVOGFFTAI-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 393.47, ALogP 0.1, HBA 9, HBD 0, PSA 99.32, QED 0.54
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccccc2OC)o1
InChIKey: VZFLSLQJJHDHKL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.33, ALogP 2.4, HBA 7, HBD 0, PSA 74.45, QED 0.6
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccccc2)n1
InChIKey: UHJANWFUAYWPEZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.46, ALogP 3.08, HBA 8, HBD 3, PSA 101.06, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(Cl)c2C)no1
InChIKey: XWLFHIRGLOSLJG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.74, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1
InChIKey: PYMMTFMRJFLXGP-GHRIWEEISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.29, ALogP 5.09, HBA 3, HBD 0, PSA 44.1, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: KYKLNWFIOHHGKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.4, ALogP 4.03, HBA 5, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): c1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1
InChIKey: JXNGQOOWZKLJKQ-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 274.37, ALogP 4.5, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C(Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1)c1ccccc1F
InChIKey: PQEZVMPWBLWHTG-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 391.83, ALogP 5.58, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: DYICRFPYWGIYLB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.42, ALogP 2.76, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIKey: KIPYOUUOMXHPQC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 411.46, ALogP 0.89, HBA 7, HBD 2, PSA 135.87, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)OCc1ccccc1
InChIKey: RMUSVOLMJFDBSD-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 310.31, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): O=C(Cn1c(=O)n(CCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1
InChIKey: JDHQHKVSTRIFSR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.61, ALogP 3.01, HBA 6, HBD 2, PSA 102.2, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2nc3cc(C(=O)O)ccc3nc21
InChIKey: NSQNYRATCCZVAX-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 291.31, ALogP 3.46, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): CCOC(=O)Cc1csc(N/C=C2/C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)n1
InChIKey: WKGGBAOWGXKNGQ-SFQUDFHCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.49, ALogP 4.91, HBA 7, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1Nc1ccccc1
InChIKey: BMWWIGCYWLGGJJ-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 384.39, ALogP 4.65, HBA 6, HBD 1, PSA 85.34, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCC2
InChIKey: TYSGZDDATIZBOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 2.51, HBA 5, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JUHRPZXRFKCMPS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 575.07, ALogP 3.44, HBA 9, HBD 1, PSA 123.74, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccsc4c(=O)n3c2)CC1
InChIKey: XTBUGLSERWBVHH-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 386.43, ALogP 1.82, HBA 7, HBD 0, PSA 84.22, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)COc2cccnc2[N+](=O)[O-])cc1C
InChIKey: VXFBCNYRWVUPJJ-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 300.31, ALogP 3.18, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl
InChIKey: BGNDWNNNEAFUTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.74, ALogP 2.97, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): O=C(O)C1CCN(c2ncccn2)CC1
InChIKey: DYVXURZASBPYFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 207.23, ALogP 0.78, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: QVVQPFGDNAVACC-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 318.34, ALogP 1.03, HBA 8, HBD 4, PSA 139.23, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC
InChIKey: KKFJFPJOWYKNQP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.57, ALogP 4.56, HBA 7, HBD 0, PSA 98.69, QED 0.26
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cncnc32)cc1
InChIKey: BNZILDOXIUFJHX-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.33, ALogP 3.13, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CCO/C=C1/C(=O)N(CC)c2ccccc21
InChIKey: RTZIWVNYSWFJKW-PKNBQFBNSA-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 217.27, ALogP 2.43, HBA 2, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H](OC(=O)[C@@H](O)c2ccccc2)CC(C)(C)N1C
InChIKey: QSAVEGSLJISCDF-SNPRPXQTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.39, ALogP 2.52, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c(O)nc2c1
InChIKey: YBXRMMOTCQIOPV-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 421.88, ALogP 4.84, HBA 5, HBD 2, PSA 88.25, QED 0.48
Compound (SMILES): CCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1
InChIKey: CZSONDMLXXHHQT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 3.9, HBA 6, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1
InChIKey: YUPZGLLXLGZUGO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.45, ALogP 6.23, HBA 7, HBD 1, PSA 120.64, QED 0.23
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)n(-c4cccc5ccccc45)nnc3c12
InChIKey: AVINAHVOVUSDDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.45, ALogP 4, HBA 7, HBD 0, PSA 69.9, QED 0.47
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PACMSYKJZPTPRI-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.45, ALogP 3.22, HBA 9, HBD 1, PSA 99.36, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: FNOSSHKSOMQBHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.59, ALogP 4.77, HBA 8, HBD 2, PSA 107.47, QED 0.23
Compound (SMILES): Nc1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl
InChIKey: JFRRAZGNKRCJKY-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 282.73, ALogP 1.7, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CCCc1cc(-c2[nH]nc(C)c2-c2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: PECCUTMWEWKWFZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 4.19, HBA 6, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C
InChIKey: WFIGJNXQOHINPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 2.4, HBA 5, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): CCOc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1
InChIKey: ZNHOFYCTVQSROP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.47, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5ccccc5Cl)CC4)nc32)cc1
InChIKey: WVLKWEDRVURCNW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.94, ALogP 3.66, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1
InChIKey: QVHMFNKKZYCPRE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.8, ALogP 4.7, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: UUHXCKRZEMAPMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.29, ALogP 3.68, HBA 3, HBD 1, PSA 59.67, QED 0.89
Compound (SMILES): CCCCNC(=O)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: YEOLKEIFKZWHRO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 3.13, HBA 3, HBD 3, PSA 83.37, QED 0.69
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccnc1)CCCC2
InChIKey: DANRTRUDWSEVLU-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9760 nM (pChEMBL 5.011000156402588)
Descriptors: MW 282.34, ALogP 3.22, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)c1C
InChIKey: LEQWXTTZROBKHE-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 367.47, ALogP 4.87, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1
InChIKey: AGXNBZBLSKRECX-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 476.88, ALogP 5.96, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc3c(c2)OCO3)C1
InChIKey: BGQJIJBOKAGDEY-GFCCVEGCSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  993 nM (pChEMBL 6.002999782562256)
Descriptors: MW 342.78, ALogP 4.3, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)nc(C)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RFSMDZMIYQFPIA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 571.1, ALogP 7.19, HBA 6, HBD 2, PSA 104.11, QED 0.22
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3Cl)ncn2)c1
InChIKey: SKEPAELLYZFLDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(OCCn2cc(C(=O)O)c3ccccc32)cc1
InChIKey: RHAXPAQHQYXLPX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.34, ALogP 3.73, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIKey: RQDDFDPBMIYPNF-FOCLMDBBSA-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 419.5, ALogP 5.04, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CVBQDQWEXMXALN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.41, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)cc1
InChIKey: IGRVXTUFZFTEFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.44, ALogP 3.91, HBA 4, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: CMHXBUMAJKLLTK-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 444.45, ALogP 4.71, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: WDWPMTGDVNFABT-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 478.58, ALogP 1.64, HBA 10, HBD 1, PSA 104.94, QED 0.33
Compound (SMILES): Cc1ccccc1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIKey: QKMPAQBCPAHPKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.58, ALogP 4.27, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PLVNRPMERMWAKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.87, ALogP 3.39, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21
InChIKey: JUARKVTXVVJVFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.68, ALogP 3.02, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1
InChIKey: PISSCDDHURGLDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.35, ALogP 5.53, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1
InChIKey: SBLFBPUPLGXVCQ-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 342.42, ALogP 2.08, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1N=Nc1ccccc1
InChIKey: ZYUVFIVPSIFNJP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.43, ALogP 4.69, HBA 6, HBD 0, PSA 70.28, QED 0.63
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c1OC.Cl
InChIKey: OPQOMCHYGIFRET-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 462.6, ALogP 3.39, HBA 8, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1
InChIKey: IEPOHJOUDFKQAO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 4.44, HBA 5, HBD 1, PSA 82.68, QED 0.8
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: CACGICJDAQUQPD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.5, ALogP 3.51, HBA 6, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCOCC2)cc1Cl
InChIKey: KKVPUWRFNVPMQJ-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 402.88, ALogP 2.17, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21
InChIKey: LSZIRBAWCJUNIP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 3.83, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COC(=O)c1c(C)nc2nonc2c1N
InChIKey: NTCYFUKGWYZZQQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.18, ALogP 0.3, HBA 7, HBD 1, PSA 104.13, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: UGILNJCZSXJIFQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.29, ALogP 2.49, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1ccc(OC)c(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)c1
InChIKey: UBLWBMSYIDUOOE-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 384.55, ALogP 4.73, HBA 4, HBD 2, PSA 42.85, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21
InChIKey: RWAMCYOMQJYQTP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.38, ALogP 3.61, HBA 2, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CCn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc21
InChIKey: QDWRVOBEFQTRHR-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 336.42, ALogP 4, HBA 6, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): C[N+]1(CCOS(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1.[Cl-]
InChIKey: UZMBPYZTJJCFSA-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 11795 nM (pChEMBL 4.929999828338623)
Descriptors: MW 328.5, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1
InChIKey: DFBDQKLPCVYRNK-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.54, ALogP 3.07, HBA 9, HBD 1, PSA 114.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GMLITZYAUJCZRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)c1
InChIKey: HXBWIWVTSHBOCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 5.44, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: YRWXSYWKNOGUFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.77, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1
InChIKey: KVSHNLSLZGDCNM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIKey: KIOOVYJJGDTTIH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.49, ALogP 1.82, HBA 5, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: SQYGSPVNRFKDES-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.4, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): O=C(N1CCCC1)C(F)(F)Oc1ccc(F)cc1
InChIKey: JFPCFYAVJWMUNI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.23, ALogP 2.42, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C
InChIKey: SAHIQYKPPYPKBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.86, ALogP 3.02, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: YTINXMVJJVLALO-DEDYPNTBSA-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 420.85, ALogP 4.45, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: TZCBGYYDSLVNKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.31, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.81