lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccco1
InChIKey: MIORSUALLXHFAV-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 260.25, ALogP 2.05, HBA 4, HBD 1, PSA 85.38, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: FHAFPRKRWWBQHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.45, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1cc(NCc2ccc(Cl)cc2)n2cnnc2n1
InChIKey: HRVQHGMGBWUPRR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.73, ALogP 2.7, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: LXZNLIFWDLPZFL-YRNVUSSQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 3.67, HBA 5, HBD 1, PSA 89.25, QED 0.9
Compound (SMILES): CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: DVTZFWHHPRGJSW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.36, ALogP -0.2, HBA 6, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: RECAENDZIRULKY-HNNXBMFYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 4.47, HBA 6, HBD 2, PSA 93.04, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: LYFWFBLRBKUYNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.78, ALogP 3.97, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1cc(OCC(=O)Nc2nc[nH]n2)ccc1Cl
InChIKey: DDSVUTNMKCJKGE-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 266.69, ALogP 1.78, HBA 4, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): CCC(C)N(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)C1CCS(=O)(=O)C1
InChIKey: FJDGQARWACJJPI-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 412.51, ALogP 1.81, HBA 6, HBD 1, PSA 113.61, QED 0.54
Compound (SMILES): COc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1.[Br-]
InChIKey: LXPQIOFYGDEFGW-UHFFFAOYSA-M
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 402.47, ALogP 3.08, HBA 4, HBD 0, PSA 55.42, QED 0.47
Compound (SMILES): CN1C(=O)NC(c2ccccc2)C2=C1CN(Cc1ccco1)C2=O
InChIKey: QYHBGPGRISIUIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 2.27, HBA 3, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccco2)c2ccccc2N1
InChIKey: IJJDJXVCPPBVIE-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 300.27, ALogP 1.42, HBA 5, HBD 1, PSA 88.85, QED 0.87
Compound (SMILES): COc1cc(C)ccc1OCCON1C(=O)CCC1=O
InChIKey: GPNXEQFTVVNUFS-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 279.29, ALogP 1.46, HBA 5, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: PDYYLYJPZRUTHU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.53, ALogP 3.01, HBA 7, HBD 1, PSA 92.62, QED 0.75
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: NFMWPJAIRPCVRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.45, ALogP 3.44, HBA 6, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): CC(C)c1ccc(/C=C2\C(=O)N(CCN3CCOCC3)C(=S)N2C)cc1
InChIKey: PGTRRMVFNMHMEB-NBVRZTHBSA-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 373.52, ALogP 2.54, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIKey: KEIYMNBQMPWZPL-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 437.99, ALogP 4.42, HBA 4, HBD 1, PSA 71.41, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c[nH]c(C)n2)CC1
InChIKey: UQPDKRJQPCXWDW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.45, QED 0.72
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: YDLXVACJVUFWFZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.4, ALogP 3.36, HBA 4, HBD 1, PSA 79.62, QED 0.76
Compound (SMILES): N#CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RUFAJWRVGHGCSB-SFHVURJKSA-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 417.87, ALogP 2.78, HBA 5, HBD 2, PSA 112.05, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIKey: VPMWWEYQBKGSBU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MJHWDTHSSVMWLY-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 314.33, ALogP 3.16, HBA 6, HBD 1, PSA 98.02, QED 0.59
Compound (SMILES): ON=C(Nc1ccccc1)C(=NO)Nc1ccccc1
InChIKey: IOOLYCULOQKEHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.29, ALogP 2.79, HBA 4, HBD 4, PSA 89.24, QED 0.29
Compound (SMILES): CCN(CC)CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIKey: YYMPJZBKUDGPIU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.49, ALogP 3.48, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3F)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1
InChIKey: ZTLDFZHISWPKKJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.59, ALogP 5.89, HBA 6, HBD 2, PSA 89.26, QED 0.34
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccccc1
InChIKey: CMTZABANHATOHB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.34, ALogP 2.15, HBA 2, HBD 2, PSA 33.29, QED 0.79
Compound (SMILES): COc1ccc(-c2csc3ncnc(Nc4ccc(OC)c(OC)c4)c23)cc1
InChIKey: IPKOQYGQRYAPIY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.47, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(Cc4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIKey: KYILCDBUDNVECC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.93, ALogP 4.63, HBA 5, HBD 0, PSA 41.74, QED 0.59
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCCN3CCCC3)cc2c1C
InChIKey: KPDGQIGCTOXNMR-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 299.42, ALogP 3, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): CN(C(=O)c1cc(-c2ccc3c(c2)OCO3)on1)c1ccccc1
InChIKey: KOQZHXVKQVREAK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.32, ALogP 3.35, HBA 5, HBD 0, PSA 64.8, QED 0.74
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: QBNFLGUHTKBXSS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.44, ALogP 1.39, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: AYDCGXFUTQPEON-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 428.58, ALogP 4.53, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1
InChIKey: QGFBFJBHEFCMAZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.42, ALogP 2.53, HBA 8, HBD 2, PSA 94.54, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(C)c1
InChIKey: VDICQFQZIWSCFN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.53, ALogP 2.28, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): CCOc1ccc(NC(S)=NNC(=O)c2cc(Br)ccc2Cl)cc1
InChIKey: IHVXQMLREOOAPE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.74, ALogP 4.54, HBA 3, HBD 3, PSA 62.72, QED 0.28
Compound (SMILES): COCC(=O)Nc1ccccc1C#N
InChIKey: QIXIFIGGCKPYNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.2, ALogP 1.14, HBA 3, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCCO1
InChIKey: PPYCNTFFDCZBAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.35, ALogP 1.15, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccc(F)cc1
InChIKey: CAMRHMQUOCRPFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCCc3ccccc3)n2)c1
InChIKey: ROSZPIOJDCGLMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.38, ALogP 4.83, HBA 4, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): N#CCSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIKey: PGZPZHXOMKOLJY-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 404.5, ALogP 3.3, HBA 6, HBD 0, PSA 78.99, QED 0.48
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIKey: KVQJECNXKYJJHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.89, ALogP 2.49, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): Cc1ccc2sc(C)[n+](CCO)c2c1.[I-]
InChIKey: KKOJMIGKXSUEFQ-UHFFFAOYSA-M
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 208.31, ALogP 1.8, HBA 2, HBD 1, PSA 24.11, QED 0.75
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NCc1ccccc1
InChIKey: FMRBNWVSJGMZQY-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 490.55, ALogP 2.52, HBA 9, HBD 1, PSA 111.47, QED 0.4
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])N1CC2C3C=CC(C3)C2C1
InChIKey: ITSVFVGZPAPMJB-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 284.31, ALogP 2.49, HBA 3, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO
InChIKey: CBXMUFQXDPUTPB-DFIYOIEZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.54, ALogP 2.91, HBA 7, HBD 1, PSA 90.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1
InChIKey: BEQYRFSUIRGHST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.28, ALogP 3.46, HBA 5, HBD 0, PSA 73.33, QED 0.42
Compound (SMILES): Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O
InChIKey: SSHFVWOULVUDFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 3.3, HBA 6, HBD 0, PSA 74.06, QED 0.73
Compound (SMILES): Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: XJTXTSDVSCNHLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.48, ALogP 4.57, HBA 8, HBD 1, PSA 94.99, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2
InChIKey: PMVRBPGFRAAYNA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.47, ALogP 4.52, HBA 6, HBD 0, PSA 49.17, QED 0.68
Compound (SMILES): Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1Cl
InChIKey: WSIGIAPZQFPQJF-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 331.25, ALogP 5.03, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Cc1ccc2c(Cl)c(C)c(N3CCCCC3)nc2n1
InChIKey: FAVTWGFHIVCUTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.78, ALogP 3.89, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Cl)c2)nc2ccccc12
InChIKey: BOTMMLHBQCZMHA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.81, ALogP 5.11, HBA 5, HBD 1, PSA 98.02, QED 0.38
Compound (SMILES): CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: FMDWEFVHOMUZOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.4, ALogP 2.71, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Cc1cc(F)c(F)c(C(=O)N2C(C)CCCC2C)c1Cl
InChIKey: JDWMTXGINVSHEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.76, ALogP 4.33, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): NN=C(S)NCc1cccnc1
InChIKey: APBGERKKEPNJPX-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 182.25, ALogP 0.33, HBA 3, HBD 3, PSA 63.3, QED 0.2
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)c1
InChIKey: NWGLNYVKNABOHM-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 425.53, ALogP 4.99, HBA 5, HBD 1, PSA 77.62, QED 0.66
Compound (SMILES): CC[S+]([O-])c1scc(-c2ccc(Cl)cc2)c1C#N
InChIKey: VQTRUZNERGEUSJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.82, ALogP 4.07, HBA 3, HBD 0, PSA 46.85, QED 0.8
Compound (SMILES): Cc1ccc(SCC(=O)c2c(C)nc3cc(C)ccn23)cc1
InChIKey: VEWDYHAEZOYWLC-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 = 6787.58 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.42, ALogP 4.23, HBA 4, HBD 0, PSA 34.37, QED 0.53
Compound (SMILES): O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: ABEQIKINFLCKAJ-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 548.66, ALogP 4.02, HBA 5, HBD 2, PSA 86.9, QED 0.38
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1
InChIKey: QNCZUVPQVYDJHW-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 300.38, ALogP 2.43, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)/C=C/C(=O)O)c([N+](=O)[O-])c1
InChIKey: KPULDRWQUXVEGP-SNAWJCMRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 250.21, ALogP 1.48, HBA 4, HBD 2, PSA 109.54, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2cccc(OC)c2OC)cc1
InChIKey: WETHLXVRTCYMEM-LFIBNONCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.39, ALogP 2.94, HBA 5, HBD 1, PSA 80.58, QED 0.61
Compound (SMILES): CSc1ccccc1C(=O)Nc1cccc(C(C)=O)c1
InChIKey: LCTMGXSAZYEIOL-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 285.37, ALogP 3.86, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1nc2cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc2[nH]1
InChIKey: QRQHIDRJXYUMGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.18, ALogP 4.8, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1
InChIKey: RHIPPZVUHDQQLI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.51, ALogP 2.2, HBA 5, HBD 3, PSA 107.97, QED 0.66
Compound (SMILES): O=C1C2(c3ccccc3)CN(CCCO)CC1(c1ccccc1)CN(CCCO)C2
InChIKey: KTOWHSBTEFFPRK-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 408.54, ALogP 1.83, HBA 5, HBD 2, PSA 64.01, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: CYIIFUJFTQGTPG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 451.57, ALogP 2.36, HBA 5, HBD 1, PSA 103.86, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1
InChIKey: NRBUVNHPBHQYFE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.41, ALogP 3.49, HBA 5, HBD 0, PSA 71.62, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: QUHZORDJQYUJFQ-OAHLLOKOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.41, ALogP 2.43, HBA 8, HBD 1, PSA 91.16, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c(-c3ccc(OC)cc3)nsc12
InChIKey: CUBFXYMNYJYKJD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.52, ALogP 3.72, HBA 7, HBD 0, PSA 68.21, QED 0.45
Compound (SMILES): CC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1
InChIKey: DCRQSHADRNZBTM-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 269.34, ALogP 3.09, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)c1
InChIKey: VUOFXXQQESIMRW-GXDHUFHOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.35, ALogP 0.79, HBA 6, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: JOQDEFLCWPBBQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): CO/N=C\[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)/C=C\CC(=O)OC
InChIKey: IYRHQKRWPCBLGJ-HPWKVCSFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.46, ALogP 2.03, HBA 6, HBD 1, PSA 94.06, QED 0.31
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)n(C)c2)CC1
InChIKey: GEDUUUFZOJFODH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.35, ALogP 3.6, HBA 4, HBD 1, PSA 71.41, QED 0.76
Compound (SMILES): Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1
InChIKey: QFBNCPDZJWRRDI-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 431.95, ALogP 5.94, HBA 5, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)C2CCC(CNc3nc(S)nc4ccccc34)CC2)c1
InChIKey: RATWBJLBGUUSKO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.58, ALogP 4.46, HBA 6, HBD 3, PSA 76.14, QED 0.38
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl
InChIKey: HSOORSKFXDFMGL-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 367.86, ALogP 2.13, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): C=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIKey: OAWYRWUNWRRPGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 335.4, ALogP 4.16, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)CC2)cc1C
InChIKey: DOXXXBGAJWTJDD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.63, ALogP 3, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2c(F)cccc2Cl)o1
InChIKey: BQEIQTGOBSIESE-NTISSMGPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.88, ALogP 4.88, HBA 5, HBD 2, PSA 80.73, QED 0.45
Compound (SMILES): N#Cc1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: VCSIPYWSNRCNBL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.39, ALogP 2.42, HBA 5, HBD 1, PSA 87.03, QED 0.92
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: PTLAQTLSCWEFCV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.74, ALogP 2.58, HBA 5, HBD 1, PSA 65.38, QED 0.95
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: OXCSKUGGFILOJL-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 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: IFCQEPWFSBLITN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XNFNZYZDXSOHLL-IQGXZWDMSA-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 675.7, ALogP 5.71, HBA 7, HBD 0, PSA 90.31, QED 0.21