lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1
InChIKey: SWVGFORMUIBORT-MDWZMJQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.94, ALogP 3.11, HBA 6, HBD 1, PSA 86.63, QED 0.65
Compound (SMILES): COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: NIJCNQMQPCUHRZ-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 455.37, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1
InChIKey: KAWPZHNVCYKVCM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.55, ALogP 4.88, HBA 6, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIKey: SPYMAOCSDJMUJW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.24, ALogP 3.57, HBA 4, HBD 1, PSA 89.67, QED 0.57
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1
InChIKey: HKMOPKUVZMZHBR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.45, ALogP 3.13, HBA 5, HBD 2, PSA 97.49, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1noc2c1CCc1ccccc1-2
InChIKey: JRQTZYGBFFAQOJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 358.32, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: SYAZJXWQNLRWFJ-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 450.85, ALogP 5.14, HBA 4, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc(Cl)nn1
InChIKey: FACWDHXHOZSBKO-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 991 nM (pChEMBL 6)
Descriptors: MW 264.12, ALogP 3.44, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1OCc1nc(-c2cccs2)no1
InChIKey: XIJRKMRFFKNHEO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.29, ALogP 3.42, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n2ncnc2n1
InChIKey: LHEULQLNUXCEJL-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 408.49, ALogP 2.1, HBA 7, HBD 0, PSA 83.7, QED 0.52
Compound (SMILES): CCC(C)NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)n[nH]c1C
InChIKey: FXRIUOXNPKJLKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 1.87, HBA 6, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCC1CCCO1
InChIKey: BRFMJODSQSLGID-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 394.47, ALogP 3.08, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AMRABKJDTJPXEO-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 477.63, ALogP 4.63, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): O=C(Nc1cc2c(=O)n(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O)c1ccccc1
InChIKey: URWMMFHJPBNEJU-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 450.45, ALogP 4.99, HBA 6, HBD 1, PSA 90.54, QED 0.41
Compound (SMILES): O=C(COC(=O)Cc1ccc(F)cc1)NC(=O)NC1CCCCC1
InChIKey: KHJVDOVIAXRBGK-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 336.36, ALogP 2.07, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCC2)cc1.Cl
InChIKey: AXYPVQMCYJKKSN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.3, ALogP 2.03, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCC2CCCO2)cc1
InChIKey: ULAMVKUESIDBQN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.55, ALogP 2.28, HBA 8, HBD 1, PSA 102.43, QED 0.77
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: BZQFSNYTGFRWES-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 308.34, ALogP 3.17, HBA 4, HBD 1, PSA 72.05, QED 0.58
Compound (SMILES): CCOC(=O)Cn1c(C(F)(F)F)nc2nc(Cl)c(Cl)nc21
InChIKey: GPUPKROWDMLUBY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.09, ALogP 2.72, HBA 6, HBD 0, PSA 69.9, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1OC
InChIKey: CHBCXDOTIXRQLI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.55, ALogP 2.5, HBA 6, HBD 1, PSA 63.27, QED 0.66
Compound (SMILES): Oc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: DARIIFLATJJEOB-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 246.27, ALogP 3.2, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: CHEVQYCFCFZEPC-CXUHLZMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.48, ALogP 3.46, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCCCC1
InChIKey: UCFRNGOVUCOFOV-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 309.17, ALogP 2.12, HBA 4, HBD 0, PSA 50.5, QED 0.81
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Br)cc1
InChIKey: ANTOGGFLAMOHOJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.22, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCOc1ccc(N2C(=O)CC(n3ccc(C)n3)C2=O)cc1
InChIKey: MOUVAMCMWKVDQJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 2.09, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): Cc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1.Cl
InChIKey: LWEVXCJKFIAPRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.4, ALogP 2.82, HBA 6, HBD 1, PSA 63.42, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: AIXIVPHVXRTSCK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.43, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12
InChIKey: GJJUSTPRUVDKEA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.9, ALogP 3.6, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCCN4CCOCC4)C(=O)N23)c1
InChIKey: GRTQHWQVNIGNKX-QHSFNAQHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 593.68, ALogP 4.11, HBA 6, HBD 2, PSA 107.21, QED 0.24
Compound (SMILES): CCOc1cc(-c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc(=O)c2c(C)oc(C)c12
InChIKey: GADATMKMPUQMCH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.93, ALogP 6.36, HBA 6, HBD 0, PSA 74.97, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIKey: OAKBAFUSVKYVIF-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 409.49, ALogP 1.54, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1OC
InChIKey: KRFPGHLUAFZMRZ-GXDHUFHOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 513.66, ALogP 4.52, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NDPUNWJOWFURFG-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 482.58, ALogP 3.12, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): CCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1
InChIKey: KIZFKJLWMUKRQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.37, ALogP 3.19, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: RVMZQEHOEQEFJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.56, ALogP 5.27, HBA 3, HBD 0, PSA 28.48, QED 0.45
Compound (SMILES): CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIKey: GTNAMDPZPCZJRR-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 393.54, ALogP 4.85, HBA 6, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)n1cnc(-c2ccccc2)c1-c1ccccc1
InChIKey: GYGJMVROMPSSEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.87, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCc3ccccc3C2)n1
InChIKey: FTTSMCBMLYTBFZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.46, ALogP 2.58, HBA 6, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CSC1=NCCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: MKZAOYBSWAVHBO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 270.38, ALogP 1.72, HBA 4, HBD 0, PSA 49.74, QED 0.82
Compound (SMILES): O=C(CN1CCCN(Cc2ccccc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCCO2
InChIKey: MRDAAQOXCFTJSY-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 451.93, ALogP 2.5, HBA 5, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2cc1OC
InChIKey: CNKOZKUHDYIDGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(OC(=O)N(CC)CC)cc1
InChIKey: ICTNGDSBYCLOIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 3.37, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
InChIKey: FFRBVGATVOCVAZ-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 220.28, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1
InChIKey: SGLCIXBUBRFQBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.5, ALogP 3.1, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cccs1
InChIKey: CPGMTCLKGKOSER-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.36, ALogP 4.79, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc(C2=NCN(c3ccc(C)cc3)C(S)=N2)cc1
InChIKey: LRCGMNONHUFSSM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.41, ALogP 3.51, HBA 4, HBD 1, PSA 37.19, QED 0.88
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: NZUMJGCVPWUEQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.64, HBA 5, HBD 0, PSA 70.83, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)CC1
InChIKey: PHBKKLHWIBVUKW-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.54, ALogP 3.34, HBA 7, HBD 0, PSA 86.43, QED 0.39
Compound (SMILES): N#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIKey: MOCBARMWFPZUEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 1.38, HBA 6, HBD 0, PSA 83.29, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1
InChIKey: PSHJNSAKUSUOQO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.56, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cc(C=O)c2c(c1)C=CC1(Oc3ccccc3C(=O)N1C)O2
InChIKey: FKDBVORLBRZYEB-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 321.33, ALogP 3.03, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccc3snnc3c2)c(C)c1
InChIKey: ZRFBKQIWUFLAPF-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 312.4, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: VBLKMOISKWIWNN-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 326.38, ALogP 3.15, HBA 6, HBD 2, PSA 93.89, QED 0.53
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)cc1
InChIKey: FFYKOFZPUGLWOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.76, ALogP 2.88, HBA 5, HBD 1, PSA 72.81, QED 0.87
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: CTOFYWHKEDPYML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.36, ALogP 4.49, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIKey: VPYXFBKVULDVRU-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 454.56, ALogP 2.75, HBA 10, HBD 0, PSA 91.09, QED 0.43
Compound (SMILES): CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O
InChIKey: UDVJIFZOVKMZTR-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.19, ALogP -0.37, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): Oc1ccc(-c2nccc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: FJKGHFSIYGQJCT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 317.18, ALogP 4.82, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)N1CCCC1
InChIKey: SNEYTSWBFMUBNL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.38, ALogP 1.53, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21
InChIKey: HEDQMPXPLKYWBV-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  14300 nM (pChEMBL 4.84499979019165)
Descriptors: MW 482.33, ALogP 3.64, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CC1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2CC2CCCO2)CC1
InChIKey: QLIAYYPNQCCFJM-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 452.52, ALogP 2.66, HBA 10, HBD 1, PSA 107.65, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1
InChIKey: ZIOONMSONDTPHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.47, ALogP 2.36, HBA 8, HBD 1, PSA 110.44, QED 0.59
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIKey: VYRRQHPFXXXZJD-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 306.71, ALogP 3.4, HBA 4, HBD 3, PSA 96.3, QED 0.6
Compound (SMILES): Nc1c(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: NYWMABPAQTXYCQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.38, ALogP 4.46, HBA 5, HBD 3, PSA 113.22, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1
InChIKey: VYIFJGJPTWSJKN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.47, ALogP 4.29, HBA 7, HBD 1, PSA 93.38, QED 0.49
Compound (SMILES): O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UAOHDTLYWWAFPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.31, ALogP 4.98, HBA 5, HBD 2, PSA 89.28, QED 0.54
Compound (SMILES): Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: UOCZEAJIBFMNTF-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 288.3, ALogP 2.44, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: ROKPHPJTTNWJFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.86, HBA 8, HBD 0, PSA 87.87, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: KTTFUPDHBDIQGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.39, ALogP 3.36, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)NC4CC4)cc3)n2)cc1OC
InChIKey: LMOASOOHQGPRTQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.48, ALogP 2.46, HBA 7, HBD 2, PSA 111.55, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(N)c1
InChIKey: ZRQLYUUWIWGBPH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.41, ALogP 3.09, HBA 4, HBD 1, PSA 72.63, QED 0.83
Compound (SMILES): C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O
InChIKey: JCFQCYKGYJKHQL-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 310.4, ALogP 2.38, HBA 6, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1
InChIKey: CXKWOPLWAVNNRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.51, ALogP 3.81, HBA 7, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1
InChIKey: QDAGNACZDQHHNK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.48, ALogP 2.08, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FIAGROQXCJBWJP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.52, ALogP 2.6, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1
InChIKey: VIHIBHMLHUIUBR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 1.88, HBA 6, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1
InChIKey: DCYQNEWXJCGFSI-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 313.36, ALogP 2.47, HBA 6, HBD 2, PSA 91.31, QED 0.9
Compound (SMILES): COc1ccc(NC(=S)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1Cl
InChIKey: HBBLCMGDKJSCMF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.02, ALogP 2.69, HBA 5, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1cccs1
InChIKey: KUEBNGLBQPKJQK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.3, ALogP 2.28, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIKey: HJFYLQLLWGAATH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.45, ALogP 3.02, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)cc1
InChIKey: MSEADJNTSNZTPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 547.96, ALogP 3.74, HBA 5, HBD 3, PSA 135.43, QED 0.41
Compound (SMILES): CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1
InChIKey: UBLKNYQHNUDMSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.26, ALogP 1.91, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: WFRSGRDLLPZPQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.51, ALogP 3, HBA 6, HBD 0, PSA 59.71, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1
InChIKey: INAZFMBXOUKMOG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.46, ALogP 1.6, HBA 6, HBD 1, PSA 119.91, QED 0.78
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CC=C(c3c(C)n(CC(=O)N4CCCC4)c4ccccc34)CC2)c1
InChIKey: SUOIMQSZTOHBRW-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 523.66, ALogP 4.07, HBA 6, HBD 0, PSA 81.08, QED 0.47
Compound (SMILES): CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIKey: JFNKIJKRXKPQCC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 413.11, ALogP 5.37, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=CO[C@@H]1O2
InChIKey: UTSVPXMQSFGQTM-MDNBJBEASA-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 324.29, ALogP 3.01, HBA 6, HBD 1, PSA 78.13, QED 0.69