lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: LMEWIRZRGYYHTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.46, ALogP 4.79, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCn1cc(-c2csc(N)n2)c(C)n1
InChIKey: XTCYXUNFSOUYPJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.29, ALogP 1.92, HBA 5, HBD 1, PSA 56.73, QED 0.82
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)cc1OC
InChIKey: YHYAJPHULSOQRA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 525.65, ALogP 5.95, HBA 4, HBD 2, PSA 83.66, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2
InChIKey: NHVLKUAKTVQGNU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 2.84, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)N1CCCCCC1)c1ccccc1
InChIKey: GELXWPLRAJVJNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.46, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CC12CC3CC(C)(C1)CC(CN1CCOCC1)(C3)C2.Cl
InChIKey: PAMPDCWQKHBEMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.42, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccc(C)c3n2)cc1F
InChIKey: IZWGAOFKZCCRIH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1
InChIKey: FCRLFVIYOBCLEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.93, ALogP 2.96, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): CCOC(=O)c1nccnc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: JLGJRQBLAOQCEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.27, ALogP 2.92, HBA 5, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): O=C1C=C(c2ccccc2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1
InChIKey: YVFUOIYANNQWPH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.41, ALogP 4.23, HBA 6, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1
InChIKey: BBOIFOBVWJBYCF-PLOBCEGZSA-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 331.42, ALogP 4.11, HBA 3, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): COCCCNC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: XJPVJBUFVGEXBQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.34, ALogP 1.95, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: KFNGCERQQLPGKC-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 455.93, ALogP 3.92, HBA 8, HBD 1, PSA 94.95, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1
InChIKey: ZIOZOJNIBADBEY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 340.43, ALogP 1.51, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1
InChIKey: SODJJEXAWOSSON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.27, ALogP 2.35, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): Cc1ccnc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1
InChIKey: QOORRPSQULBHFV-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.24, ALogP 1.13, HBA 6, HBD 1, PSA 102.95, QED 0.66
Compound (SMILES): Cc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1
InChIKey: GYGDRMBZKXPQPS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 3.06, HBA 5, HBD 0, PSA 84.66, QED 0.64
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1
InChIKey: NLAMYHVGZPHQSK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.41, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C)CC4)ncnc32)cc1
InChIKey: OKIPZGMIHXBQFB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.5, ALogP 4.15, HBA 5, HBD 0, PSA 37.19, QED 0.53
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1
InChIKey: OUVNMYSYRAQAHR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.39, ALogP 3.14, HBA 7, HBD 1, PSA 101.04, QED 0.7
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1
InChIKey: WMDMXLXBHLFTQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 2.02, HBA 7, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1
InChIKey: UESMENZTPUJSFR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.28, ALogP 2.61, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: LQSFSKFWQDKTFG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.36, ALogP 2.55, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1F
InChIKey: RZFFAPONGOPKQU-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 440.46, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Clc1ccccc1OCCn1ccnc1
InChIKey: QDDVZLYUUMSBEC-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 222.68, ALogP 2.62, HBA 3, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): O=C(CCc1nnc(CCc2ccccc2)o1)N1CCCC1c1nccs1
InChIKey: XDNZVKJKXZYAJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.49, ALogP 3.61, HBA 6, HBD 0, PSA 72.12, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)N=C(S)NC2c2ccc(O)c(OC)c2)cc1
InChIKey: MZZCTSOXAJBWAO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.47, ALogP 3.25, HBA 6, HBD 4, PSA 92.18, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCC(c1ccco1)N1CCc2ccccc2C1
InChIKey: OAEILHDWAOMALA-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 430.5, ALogP 3.51, HBA 5, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): C=CCC1NS(=O)(=O)OCC1Cc1ccccc1
InChIKey: SAKNGEBUOGYFFY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.35, ALogP 1.65, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1ccc(C2(c3noc(CN(C)Cc4cnn(C)c4)n3)CCCC2)cc1
InChIKey: PYOPUXIDJFMOTI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 3.6, HBA 6, HBD 0, PSA 59.98, QED 0.67
Compound (SMILES): C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-ZKWXMUAHSA-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 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): c1ccc(Oc2ccc(-c3ccnc4ncnn34)cc2)cc1
InChIKey: DZKQBPDYBOFHRO-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 = 11455.84 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.31, ALogP 3.58, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1Cl
InChIKey: JDLJTKZTGPRGLF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.9, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)c1
InChIKey: CAPVWNJMTLABME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.5, ALogP 3.9, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KRFCCCVNLHHWJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.31, ALogP 2.48, HBA 6, HBD 2, PSA 114.55, QED 0.38
Compound (SMILES): Br.NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1
InChIKey: NBWQMQKIDAWOIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.32, ALogP -0.06, HBA 6, HBD 2, PSA 98.65, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccco3)nc2c1
InChIKey: IBUCBCPFBXTDRB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.33, ALogP 3.14, HBA 5, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: WBCNPZMZGYFZCW-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.47, ALogP 3.54, HBA 7, HBD 4, PSA 175.94, QED 0.34
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C.[I-]
InChIKey: NGIYPOKIAWXJRX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.45, ALogP 2.83, HBA 2, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): COc1cc(C(=O)O[C@H]2CC(C)=CCC/C(C)=C/[C@@H](O)C2C(C)C)ccc1O
InChIKey: OLJDCWYDXLXFJK-HLZLMOHFSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.5, ALogP 4.64, HBA 5, HBD 2, PSA 75.99, QED 0.58
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: CIIHLMOZYVSNFR-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 502.66, ALogP 5.58, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): c1ccc2cc(OCCOCCOc3ccc4ccccc4c3)ccc2c1
InChIKey: YXUDAKFADPXOHE-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 358.44, ALogP 5.47, HBA 3, HBD 0, PSA 27.69, QED 0.39
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1)c1ccccc1
InChIKey: OGTONYDTUKBOJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.03, ALogP 5.72, HBA 6, HBD 1, PSA 71.53, QED 0.32
Compound (SMILES): CCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIKey: YIALPHXJRDVQMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.37, ALogP 3.36, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1cccc(N2CN=C3SCC(=O)N3C2)c1
InChIKey: KPKMGINCLBSLEJ-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 247.32, ALogP 1.66, HBA 4, HBD 0, PSA 35.91, QED 0.76
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIKey: USTYPQZFSYXFPD-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 371.78, ALogP 2.69, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: RZECCODCOADZAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.45, ALogP 2.97, HBA 6, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]1COc2ccccc2O1
InChIKey: BVMYCHKQPGEOSI-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.44, ALogP 2.13, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CYVFNDPUQJENIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.56, ALogP 2.25, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1
InChIKey: YNSYHPZQIBRRHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.32, ALogP 4.33, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: CSNVXFDZVXOEDI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 442.39, ALogP 4.5, HBA 5, HBD 0, PSA 53.51, QED 0.6
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1
InChIKey: FDIAVHSEMBKPAB-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 383.44, ALogP 2.95, HBA 5, HBD 1, PSA 81.7, QED 0.5
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccco3)C(c3nnnn3Cc3ccccc3)C(C)C)cc2c1
InChIKey: FTDZEEOTGXGJBA-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 498.59, ALogP 4.98, HBA 9, HBD 1, PSA 102.33, QED 0.29
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: CTQGQBDXJCHYJB-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 467.61, ALogP 1.68, HBA 6, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl
InChIKey: MMEWHKIYJKRKAX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.8, ALogP 1.28, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1cccc(CNC(=O)c2ccccc2N)c1
InChIKey: BTTXSAIWIWMGDC-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 256.31, ALogP 2.21, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1
InChIKey: UGOXAXWBLSEULX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.41, ALogP 4.27, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: UINTXDUOSKPVAA-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 423.47, ALogP 3.26, HBA 6, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: MZBXTUDHISCAFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.4, ALogP 1.51, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CCn1c(SCC(N)=O)nnc1-c1ccc(OC)c(OC)c1
InChIKey: CCHHTXVFXMPWAO-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 322.39, ALogP 1.56, HBA 7, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIKey: ZPVRVGRPRCCHFM-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 442.57, ALogP 3.27, HBA 6, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(O)nn1
InChIKey: VORFZUMPOPERFQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 216.2, ALogP 0.83, HBA 5, HBD 2, PSA 88, QED 0.78
Compound (SMILES): CC(C)=CCN1CCN(Cc2nc(-c3ccccc3)cs2)CC1CCO
InChIKey: VXLHVYYANVMPNA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.55, ALogP 3.64, HBA 5, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1
InChIKey: VTALHWPVTWTCLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.93, ALogP 1.18, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): COc1ccc(NC(S)=NC(C)Cc2cccs2)cc1
InChIKey: CLOLPUXUKBYDTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.46, ALogP 4.09, HBA 3, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: IDGWHSBQDJRHDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 562.44, ALogP 3.91, HBA 6, HBD 1, PSA 102.01, QED 0.18
Compound (SMILES): CCNC(=O)Oc1cccnc1O
InChIKey: CNLUJDWHUYJSJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.18, ALogP 0.9, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIKey: UDBQWIVHGHDDPZ-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 457.53, ALogP 4.21, HBA 6, HBD 1, PSA 81.39, QED 0.45
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIKey: FMYWVOVNQQVRQQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.47, ALogP 2.62, HBA 6, HBD 1, PSA 98.77, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NCCc1ccccn1
InChIKey: ICLTVKDKBXGOBX-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 378.52, ALogP 2.58, HBA 4, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): COCCn1c(SCc2csc(-c3ccccc3)n2)nc2ccccc21
InChIKey: JDIMXSHKKMKXJN-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 381.53, ALogP 5.1, HBA 6, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CN(C(S)=Nc1cccnc1)c1ccc(O)cc1
InChIKey: AWBXRVFGPFVWHD-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 259.33, ALogP 2.84, HBA 3, HBD 2, PSA 48.72, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccccc2Cl)N=C(N)c2ccccc21
InChIKey: DANADGHSBDHNKC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.92, ALogP 5.04, HBA 5, HBD 1, PSA 82.48, QED 0.69
Compound (SMILES): Cn1cccc1/C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: IBOYKJZQXPCKJL-VMPITWQZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.35, ALogP 1.31, HBA 5, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1
InChIKey: GISGLOPBLIMSPO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.78, ALogP 2.59, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIKey: AONPLMAQXYPUKW-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 475.91, ALogP 5.39, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): Cc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: URHCTQALOPEUFZ-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 348.45, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)c(N=Nc2cccc3ccccc23)s1
InChIKey: QAEAFNVULNJJSX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.42, ALogP 5.96, HBA 5, HBD 1, PSA 63.63, QED 0.47
Compound (SMILES): CCOC(CCc1c(C)nc(NC(C)=O)nc1O)OCC
InChIKey: YNWTXNHRPVVSIY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.36, ALogP 1.78, HBA 6, HBD 2, PSA 93.57, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)OCC(=O)NC1CCCCCC1
InChIKey: AVYBPAYLFLGSTR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 335.4, ALogP 2.7, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): COc1ccccc1C1CC(c2ccc(C)cc2)Nc2ncnn21
InChIKey: LMXKCNNGJAXAPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 3.74, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: LAPCLUGNVLDSLX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.58, ALogP 4.08, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCCCC(NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O
InChIKey: YXBGUENLKYUKCB-KEKNWZKVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.67, ALogP 2.69, HBA 5, HBD 3, PSA 132.88, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(CSc2nc3cccnc3n2Cc2cccc(F)c2)cc1
InChIKey: SXQUNPAYNLDZHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1
InChIKey: NDVOXAWNJXIRLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.86