lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(I)c(O)c(I)c1
InChIKey: UVGTXNPVQOQFQW-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 390.9, ALogP 2.51, HBA 3, HBD 1, PSA 63.37, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIKey: DNSXGQKMCUVDFA-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 377.44, ALogP 3.88, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIKey: NZPGLIBQCALNJF-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 377.41, ALogP 3.49, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCCC1
InChIKey: WWOPETRTJJCLKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 2.63, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)s1
InChIKey: VRWCGAICLKPPLQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.5, ALogP 1.76, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O
InChIKey: HDMLAKZYCKSKEH-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 390.93, ALogP 2.91, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)OCC(=O)N1CCCc2ccccc21
InChIKey: GMOWKLIJCZMVAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 2.9, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(Br)c1
InChIKey: MFFJNDLOMREIGQ-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 352.14, ALogP 2.43, HBA 6, HBD 1, PSA 86.48, QED 0.91
Compound (SMILES): CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O
InChIKey: AIRHVBZJUMKKCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.58, ALogP 4.21, HBA 4, HBD 2, PSA 99.34, QED 0.53
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCOCC1
InChIKey: TZJLDYUELMLEES-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)CSc2ccccc2)no1
InChIKey: VLUWXAXUFWOUPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCCCC(OC(=O)c1cc2occc2n1C)C(=O)NCC1CCCO1
InChIKey: ZOZRGJYCXYEXQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.78, HBA 6, HBD 1, PSA 82.7, QED 0.73
Compound (SMILES): CC1(C)OC(=O)C(=CSc2ccc(C(C)(C)C)cc2)C(=O)O1
InChIKey: RTYOVRXGHCYYCG-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 320.41, ALogP 3.8, HBA 5, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3cccs3)c2c1=O
InChIKey: RTRVPRMRDGECLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.62, ALogP 4.45, HBA 8, HBD 1, PSA 84.3, QED 0.24
Compound (SMILES): CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIKey: VRXANCQHWKXDJT-PTNGSMBKSA-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 309.39, ALogP 3.58, HBA 4, HBD 0, PSA 45.56, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)Nc1nccs1
InChIKey: FJDKTKGYNBORNQ-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 329.34, ALogP 2.19, HBA 7, HBD 2, PSA 101.41, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCC(O)CC2)cc1
InChIKey: SIJHJLCJDOMTRH-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 393.46, ALogP 4.02, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: OTDFUBBIUWENMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): CC1CC(C)(C)NCc2ccccc21.Cl
InChIKey: NRGQDARZRLZWPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.3, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CN1C(=O)C(=C(O)c2ccccc2F)C(=O)N(C)C1=O
InChIKey: ROSWFRNBEUQZLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.24, ALogP 1.15, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: MNRIGMWPKGEKLN-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 425.54, ALogP 5.57, HBA 7, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cc4ccccc4o3)ccc12
InChIKey: GYOIBDMVLOZVDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 4.1, HBA 4, HBD 1, PSA 72.45, QED 0.56
Compound (SMILES): O=C(OCc1nnn(Cc2ccccc2)c1-c1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1
InChIKey: WXCHMORRNMDXNK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2521.96 nM (pChEMBL 5.599999904632568)
Descriptors: MW 584.64, ALogP 5.35, HBA 10, HBD 0, PSA 114.02, QED 0.19
Compound (SMILES): O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NDAYUSFKIPBGSQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.39, ALogP 2.81, HBA 6, HBD 1, PSA 99.81, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(F)cc3c2=O)cc1
InChIKey: VBXLAJOOUFAQCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.5, ALogP 4.18, HBA 7, HBD 1, PSA 95.86, QED 0.38
Compound (SMILES): O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1
InChIKey: MKDGNQFCBMUFAU-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 276.3, ALogP 3.5, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NC1=NCCS1
InChIKey: ROAMDMXJRNCEBJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.32, ALogP 3.33, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1ccccn1
InChIKey: GKVIAZLTHWGXRL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.44, ALogP 2.75, HBA 5, HBD 1, PSA 91.08, QED 0.63
Compound (SMILES): CCCc1cc(O)n2nc(NC(=O)c3ccccc3Cl)nc2n1
InChIKey: LAXSQBQNRLXUIE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.76, ALogP 2.69, HBA 6, HBD 2, PSA 92.41, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: DOGBAXDKIPSWJS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.51, ALogP 0.35, HBA 5, HBD 2, PSA 104.97, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1
InChIKey: ABOHSGGXBQUVHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.27, ALogP 1.44, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NC(C)c1ccccc1
InChIKey: JZRONZHPJVGIEH-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 255.32, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1
InChIKey: AOXWFNZULWDFNK-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 368.27, ALogP 0.37, HBA 5, HBD 3, PSA 113.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WQARUVRGOHJYJX-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 = 326.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.62, ALogP 5.02, HBA 6, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCC1
InChIKey: GACICPMMFXSMQV-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 267.37, ALogP 2.12, HBA 3, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): COc1ccc(OC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: SOZGZXHWYPVGSK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.89, ALogP 4.96, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): Cc1ccc(CSc2nnc(-c3cccnc3)n2N)cc1
InChIKey: QYUAOVFMMVJDQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.39, ALogP 2.65, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COc1cccc(-c2nnc(-c3ccccc3NC(=O)c3cccc(C(F)(F)F)c3)o2)c1
InChIKey: HPEAWXDLOMUHML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.39, ALogP 5.68, HBA 5, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: JRHWPVIAZQXUGC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.41, ALogP 2.12, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): Cn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O
InChIKey: JSJGBRLHTBYLSA-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 351.36, ALogP 1.5, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)C1
InChIKey: SPSPXBPSIGQTNU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.53, ALogP 2.58, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: MCADVOIZRCQYJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.75, ALogP 3.77, HBA 5, HBD 2, PSA 114.33, QED 0.41
Compound (SMILES): C1=CC2CC1CC2CN1CCN(c2ccccc2)CC1
InChIKey: XHLIVZUGWXPOEE-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 268.4, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1
InChIKey: XIFYOYNGKSQHIM-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 490.41, ALogP 5.82, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl
InChIKey: UUZPHZGGRLELIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.2, ALogP 3.46, HBA 7, HBD 1, PSA 111.43, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: HHIKPJAUXZSOOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.81, ALogP 5.74, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMLWRFFSPILKRO-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 337.4, ALogP 3.27, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): CCC1C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)n2N=C1C
InChIKey: UWOGKYPYXMSAKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.42, ALogP 4.42, HBA 4, HBD 1, PSA 59.28, QED 0.76
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: DUBISTXDLAVGRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.56, ALogP 4.4, HBA 4, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QCZINNCLEWSEAW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.33, ALogP 2.81, HBA 3, HBD 3, PSA 99.26, QED 0.68
Compound (SMILES): O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: OQXHZOSVLAWZRT-AEFFLSMTSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.34, ALogP 2.53, HBA 5, HBD 0, PSA 71.86, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccc(F)cc1)N2
InChIKey: IEJNPBUSRISMJS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.37, ALogP 4.48, HBA 4, HBD 1, PSA 49.64, QED 0.75
Compound (SMILES): Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1
InChIKey: JIRZXRUXYIPAMS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 533.57, ALogP 0.11, HBA 7, HBD 0, PSA 71.88, QED 0.47
Compound (SMILES): CCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12
InChIKey: HDTXIUZDBVIKDE-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 331.42, ALogP 4.46, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc2CC1C
InChIKey: DZTHWUZHUIDCCD-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 509.55, ALogP 4.04, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: FGYIMNPWISKZOY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.48, ALogP 5.73, HBA 5, HBD 2, PSA 104.36, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KFZQTPVAFASYPK-GOSISDBHSA-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 400.44, ALogP 3.82, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIKey: SGHMQVRRYDAYRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.37, ALogP 2.34, HBA 7, HBD 1, PSA 111.43, QED 0.47
Compound (SMILES): COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCCN)cc1.O=C(O)C(F)(F)F
InChIKey: IJPMJETZMRMCPH-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 325.37, ALogP 1.86, HBA 5, HBD 1, PSA 84.19, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1
InChIKey: RPXIIMRZGWGKAT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.33, ALogP 2.03, HBA 6, HBD 1, PSA 97.19, QED 0.73
Compound (SMILES): c1csc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIKey: FZGCFWWGKRKOIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 4.18, HBA 5, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCc2ccccc2C1
InChIKey: XDXLFDWLSVGRAV-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 291.35, ALogP 2.57, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1
InChIKey: ONWODZLOKMXVSI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.45, ALogP 4.82, HBA 6, HBD 0, PSA 64.8, QED 0.46
Compound (SMILES): CCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIKey: SQOVURHWFGZRTP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.55, ALogP 1.93, HBA 7, HBD 0, PSA 70.39, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)Cc1ccccc1
InChIKey: ZSFYEUYTDSCHFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 2, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CC(C)(C)c1[nH]nc2c1CCCC2
InChIKey: TZPWRACRVXDOON-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.28, ALogP 2.59, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: HYJSLOZPKHZHRG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.53, ALogP 4.28, HBA 4, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1
InChIKey: KXSANEXATXVKJR-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 402.31, ALogP 2.2, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)NCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1OCC
InChIKey: ZWDUZVPJNYJIQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4.35, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1
InChIKey: UFKBKIRJJGPFCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.49, ALogP 4.05, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CC(=O)c1sc(NC(=O)CCCOc2ccccc2C)nc1C
InChIKey: XRGSBYHDGPHLGW-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 332.43, ALogP 3.76, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3)nc2C1
InChIKey: RCCMCGBQXZHEHI-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 315.4, ALogP 2.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCC[C@H]1CO
InChIKey: OGKLVJMNCMVUAQ-IOKWJMSRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 417.53, ALogP 1.52, HBA 5, HBD 2, PSA 89.95, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1
InChIKey: YCAJLRSRYPOMDW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.43, ALogP 1.15, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIKey: KSLIBBHFZJYHCI-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 405.52, ALogP 4.62, HBA 6, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3ncccn3)nc2c1
InChIKey: NMMHCGFXNXZBQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.39, ALogP 2.48, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1
InChIKey: OIXVJWWQCQXVEV-ISKFKSNPSA-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 522.37, ALogP 5.25, HBA 5, HBD 0, PSA 62.21, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1
InChIKey: JVWQGUZYJQUFLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.58, ALogP 5.3, HBA 8, HBD 1, PSA 102.91, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(N)OC(CCl)=C(C#N)C1c1ccsc1
InChIKey: OJSXQXBMBDLIOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.79, ALogP 2.61, HBA 6, HBD 1, PSA 85.34, QED 0.68
Compound (SMILES): NCCCC[C@H]1CN=C(S)N1CC1CCCCC1
InChIKey: GGNVJJOJYWNVNA-ZDUSSCGKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.46, ALogP 2.67, HBA 3, HBD 2, PSA 41.62, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2OCc2c(C)noc2C)c(C)c1
InChIKey: OWSIJJOEUTXOFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.5, ALogP 4.16, HBA 5, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: QLPUAVNURGUQQK-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 301.78, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOc1ccc(-c2nnc3sc(-c4c(OC)cccc4OC)nn23)cc1
InChIKey: RNQBUBWZTZMSEA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.45, ALogP 3.94, HBA 8, HBD 0, PSA 70.77, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1CNCCSc1nnnn1C.Cl
InChIKey: NRBQHHKWZQNYEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.27, ALogP 1.86, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1cccc(C(=O)NN2Cc3ccccc3C2=N)c1
InChIKey: MSZIAUFNYHFFEZ-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 386.48, ALogP 2.2, HBA 4, HBD 2, PSA 93.57, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COC(CC)c2ccccc2)CC1.Cl
InChIKey: GWXDHBINNOGOEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.46, ALogP 2.29, HBA 5, HBD 1, PSA 62.24, QED 0.78