lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O)N1CCOCC1
InChIKey: CUGQWTRGLXBKBG-IZZDOVSWSA-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 417.31, ALogP 2.41, HBA 6, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): CCCCNC(=O)N1CCc2ccccc2C1
InChIKey: MPGHTXLKWNDCHB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.33, ALogP 2.55, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCO
InChIKey: QTIHLJJOEVXLFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.52, ALogP 4.69, HBA 5, HBD 2, PSA 66.83, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1
InChIKey: WZAUEVWGQMIOML-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.56, ALogP 5.47, HBA 5, HBD 0, PSA 51.66, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)CCSCCC(=O)N(CCC)CCC
InChIKey: KRYUTYRBUPYMMJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.57, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cnc2ccccc2c1
InChIKey: ZJEUUDOBFLQKBE-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 373.41, ALogP 2.23, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1
InChIKey: LPNLZUNEWVIHQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.26, ALogP 3.3, HBA 6, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C1=Nc2c(ncnc2N2CCOCC2)Oc2ccccc21
InChIKey: RIUNOCMITYEJOJ-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 282.3, ALogP 2.17, HBA 6, HBD 0, PSA 59.84, QED 0.68
Compound (SMILES): COc1ccccc1N1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: CYQOVTBHGWBDFO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.42, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2ccccc21
InChIKey: KIWQRQZBBIBGGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.54, ALogP 1.79, HBA 4, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)n1
InChIKey: BLWAXBDBQWGJKK-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 418.5, ALogP 2.53, HBA 6, HBD 2, PSA 118.12, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c32)cc1
InChIKey: IOCCJLLQYQBDKI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 682.81, ALogP 6.52, HBA 10, HBD 0, PSA 88.16, QED 0.11
Compound (SMILES): O=C1C=C(c2ccccc2)CC(/C=C/c2ccccc2)C1
InChIKey: NIARZVSDSHNPGJ-VAWYXSNFSA-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 274.36, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.79
Compound (SMILES): Cc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: XLBUUZDTHAPTOC-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 354.45, ALogP 4.24, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC
InChIKey: HRHMGHORAZOLOQ-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 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 92.2, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1
InChIKey: AAUIVFOUVNJWNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.41, ALogP 3, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): C=C(C)C1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: VMWUHWZFDITAOL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.25, ALogP 2.67, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1
InChIKey: ZOOFQSUBSINCNH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.47, ALogP 3.8, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): Cc1ccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1C
InChIKey: BVEFSTQVPQOIQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 2.82, HBA 7, HBD 2, PSA 91.11, QED 0.37
Compound (SMILES): O=S(=O)(NC1CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QCKDFTNUMWCQGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.53, ALogP 2.44, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): CCCCCCCC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21.[I-]
InChIKey: OTAWPDYKUGGXNZ-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 378.54, ALogP 5.55, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2C)n1
InChIKey: VXEXXKUKOUMAOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.47, ALogP 3.79, HBA 7, HBD 1, PSA 80.9, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1
InChIKey: MPXFCCUWPPZNKR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.56, ALogP 4.23, HBA 6, HBD 2, PSA 78.35, QED 0.43
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIKey: UGTOBILEWVUNBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.39, ALogP 2.69, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)Nc3ncc(C)s3)cc2C1=O
InChIKey: LJCKQGOCYMDZBZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.35, ALogP 2.32, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIKey: TYTVTERYHVBMPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.38, ALogP 3.35, HBA 4, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccccc5)cnc4c3cc2CO1
InChIKey: XZDLWIJWPUAYOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.43, ALogP 3.03, HBA 7, HBD 1, PSA 99.25, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12
InChIKey: GGSCRXWEIRWZSW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.4, ALogP 3.79, HBA 5, HBD 1, PSA 69.17, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cccc([As](=O)(O)O)c1
InChIKey: SHHHPJIYJOZUCY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.12
Compound (SMILES): CN1CCN(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIKey: OEDURZLKIRRFCO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.41, ALogP 1.48, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccccc3F)c(N)c12
InChIKey: UGPJHGJGPIZKFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.72, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)s1
InChIKey: FPASICIYKNGAQQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.47, ALogP 2.52, HBA 8, HBD 1, PSA 97.73, QED 0.83
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: UMDFVVCGVOXFBC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.47, ALogP 0.39, HBA 6, HBD 2, PSA 117.7, QED 0.63
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CCCO1)Cc1ccc(Cl)cc1
InChIKey: ZFSJJFHFEJPTRE-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 360.86, ALogP 1.4, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cccc2ccccc12
InChIKey: OEAYIXKJGDUXRA-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 478.55, ALogP 4.27, HBA 7, HBD 1, PSA 86.33, QED 0.46
Compound (SMILES): O=C(O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIKey: DRUVAZGVTZPERA-VBKFSLOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.32, ALogP 4.48, HBA 4, HBD 1, PSA 93.58, QED 0.42
Compound (SMILES): CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: JEMRYXIJNUWEBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 2.92, HBA 4, HBD 2, PSA 91.4, QED 0.68
Compound (SMILES): O=C(c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)N1CCCCC1
InChIKey: YCKJJGSIMSTFOV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.46, ALogP 3.67, HBA 4, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1
InChIKey: KQRRHSCEUJDRTN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.27, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1nc(C)c(Cl)cc1Cl
InChIKey: TYRZKAFFARHWFF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.31, ALogP 4.02, HBA 7, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1cc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc(OC)c1OC
InChIKey: KYEGRIRKYLGVNS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.56, ALogP 4.29, HBA 7, HBD 0, PSA 77.02, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1
InChIKey: YSOKLBMBRIVJOT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.86, ALogP 3.87, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): Cc1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: HRVSPMAURQAHQG-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 347.35, ALogP 1.81, HBA 6, HBD 1, PSA 113.6, QED 0.75
Compound (SMILES): CCn1cc(C(=O)NC2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: SWYONAXPULVWFA-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 459.61, ALogP 3.5, HBA 5, HBD 1, PSA 88.48, QED 0.74
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCCC4)c-3nc2c1
InChIKey: MBSORNDODNBYMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.29, ALogP 2.66, HBA 3, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl
InChIKey: MMQSPFYXMCFLTM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.84, ALogP 1.6, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1cccnc1
InChIKey: RJZHZFNKFBBGER-GQCTYLIASA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 27815 nM (pChEMBL 4.559999942779541)
Descriptors: MW 317.73, ALogP 2.97, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): COc1cc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc(OC)c1OC
InChIKey: OCEBEZGKCFQQED-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 454.53, ALogP 2.42, HBA 8, HBD 1, PSA 87.08, QED 0.56
Compound (SMILES): COc1ccccc1-c1c(C#N)c(SCC(=O)N2CCCC2)nc(C)c1C(N)=O
InChIKey: ULEOWSHHAJMDQS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.5, ALogP 2.75, HBA 6, HBD 1, PSA 109.31, QED 0.73
Compound (SMILES): Nc1cc(N)nc(CS)n1
InChIKey: WYSPYYANQWHJAN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 156.21, ALogP 0.07, HBA 5, HBD 3, PSA 77.82, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: MFXQKFUVULJLGS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.44, ALogP 3.35, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1OC
InChIKey: KSTZOSOCOJYMGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.47, ALogP 4.14, HBA 9, HBD 1, PSA 112.51, QED 0.41
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc12
InChIKey: MWYRGSGWTGXQSM-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 328.42, ALogP 5.2, HBA 2, HBD 1, PSA 34.03, QED 0.54
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: YYIYTIGNCRBUBX-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 360.35, ALogP 1.25, HBA 6, HBD 4, PSA 133.6, QED 0.37
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Cl)c2)n1
InChIKey: HRAKUZPJAJKDEJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.84, ALogP 1.59, HBA 6, HBD 3, PSA 113.32, QED 0.4
Compound (SMILES): CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O
InChIKey: QVJWURGRYYJACU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 2.44, HBA 5, HBD 1, PSA 57.58, QED 0.85
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)CNC(=O)CCc2ccccc2)c2ccccc21
InChIKey: QTCCUPXMJOJMJL-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 392.46, ALogP 4.29, HBA 5, HBD 2, PSA 96.05, QED 0.59
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCCCCC1
InChIKey: BSSCDFKRFPVMJQ-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 263.37, ALogP 2.43, HBA 4, HBD 1, PSA 56.13, QED 0.91
Compound (SMILES): O=C(c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCOCC1
InChIKey: OSZUOPPITBVOHF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.32, ALogP 3.88, HBA 5, HBD 0, PSA 81.91, QED 0.58
Compound (SMILES): CC(=O)c1cnc(-c2ccccn2)s1
InChIKey: UCSRGSZNLJYPSP-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 204.25, ALogP 2.41, HBA 4, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1.Cl
InChIKey: WIKUSGOCNWAGHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.45, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(NCCc3ccccc3)c2c1C
InChIKey: PGEXRZOFWHUZSG-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 382.53, ALogP 3.79, HBA 6, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: NWFXJIFBLUWQCS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.05, ALogP 4.2, HBA 6, HBD 1, PSA 81.06, QED 0.52
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIKey: ORQSHWUBDKDFCP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 506.53, ALogP 1.66, HBA 5, HBD 3, PSA 120.6, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl
InChIKey: WCJZAHCKVCPTMF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.75, ALogP 3.09, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: SVOQAFPNVCBITE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.51, ALogP -0.02, HBA 7, HBD 1, PSA 114.48, QED 0.54
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3ccccc3)n2)C1=O
InChIKey: ORXCHNBCYVEORW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.46, ALogP 3.29, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): Clc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: AEEGQSFOLIJEMI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.82, ALogP 3.39, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC
InChIKey: QRYRJLIRFZVKMA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.55, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIKey: DGZNBFFPJMQNEL-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 457.96, ALogP 4.51, HBA 7, HBD 1, PSA 56.9, QED 0.49
Compound (SMILES): CC1=[N+]([O-])C(C)(C)[N+]([O-])=C1c1ccc(F)cc1
InChIKey: WUJITXWOZCBJNK-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 236.25, ALogP 1.85, HBA 2, HBD 0, PSA 52.14, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(SC(F)F)cc1
InChIKey: NLBBNMWKUAKYNI-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 393.46, ALogP 3.47, HBA 5, HBD 2, PSA 55.81, QED 0.74
Compound (SMILES): COc1cc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c(OC)c1OC
InChIKey: OYOLHVIKENHMGR-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 395.48, ALogP 1.81, HBA 8, HBD 1, PSA 77.95, QED 0.72
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: QKAQRWYRMXAUSY-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 387.46, ALogP 2.34, HBA 5, HBD 1, PSA 65.79, QED 0.77
Compound (SMILES): Cc1nn(CCCC(=O)NC2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: OJSMUGQVMKXYKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.55, ALogP 3.67, HBA 6, HBD 1, PSA 81.81, QED 0.66
Compound (SMILES): O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: RZXFEJQTFGXPQQ-UZLDWMDBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.53, ALogP 3.87, HBA 7, HBD 0, PSA 76.15, QED 0.41
Compound (SMILES): c1ccc2c3nnc4n(c-3nc2c1)CCCS4
InChIKey: UIOCWCKDHWUHQQ-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 242.31, ALogP 2.43, HBA 5, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(C(C)NC(=O)c3ccco3)n2)cc1OC
InChIKey: BPQMJCRUXJWZFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.34, ALogP 2.84, HBA 7, HBD 1, PSA 99.62, QED 0.73
Compound (SMILES): CCC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1
InChIKey: UHLKIOAAPJUVTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.4, ALogP 3.56, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)O.Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1
InChIKey: GSEHIMJOJIEQQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 6.2, HBA 7, HBD 1, PSA 83.64, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C)(C)CNCCN1CCNCC1
InChIKey: OEKRIUJYFWCYQE-DJKKODMXSA-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 321.55, ALogP 3.59, HBA 3, HBD 2, PSA 27.3, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC(N)=S
InChIKey: XKASAPMGUYKWLR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.49, ALogP 3.27, HBA 7, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])cc1C
InChIKey: VAQMFSCBXSAYAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.42, ALogP 2.08, HBA 8, HBD 2, PSA 113.45, QED 0.63
Compound (SMILES): Oc1ccccc1CNCCCNCc1ccccc1O
InChIKey: KTWSKIQUAVAPQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.38, ALogP 2.37, HBA 4, HBD 4, PSA 64.52, QED 0.56
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3)C2=O)cc1
InChIKey: SOEBPBOJTDXZLN-LFIBNONCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.39, ALogP 1.09, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CCCOC(=O)NC(CC)COC(=O)Nc1cc(C)ccc1C
InChIKey: JMVOIDZSLXBYCT-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 322.41, ALogP 3.77, HBA 4, HBD 2, PSA 76.66, QED 0.8