lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cc(F)ccc2-n2cccn2)C1
InChIKey: ACGOMXUBJCYCGB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 407.45, ALogP 3.84, HBA 6, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC1CCCCO1
InChIKey: QXXBRYHPFMNMKA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.42, ALogP 2.64, HBA 7, HBD 0, PSA 62.06, QED 0.79
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NN=C1CCCC1
InChIKey: QRMFAFOZSUAPQS-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 308.38, ALogP 3.78, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): Cc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QMVLPVPRXHAUAW-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 375.43, ALogP 3.94, HBA 7, HBD 1, PSA 85.96, QED 0.58
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: GLIAXEBFJBXMHD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 4.7, HBA 6, HBD 0, PSA 65.22, QED 0.29
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HUNBFKNOBGNOPR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.43, ALogP 2.17, HBA 9, HBD 1, PSA 100.39, QED 0.63
Compound (SMILES): COc1ccc(Cc2nnc(Nc3c(C)cccc3C)o2)cc1OC
InChIKey: UMXJVWCGAJJJMV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.4, ALogP 4.04, HBA 6, HBD 1, PSA 69.41, QED 0.73
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O
InChIKey: RCLIAXSQLFKAJT-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 392.37, ALogP 1.19, HBA 7, HBD 2, PSA 147.95, QED 0.29
Compound (SMILES): Cc1cccc(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: YQLFGAGCBRIDNT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 255.32, ALogP 2.86, HBA 3, HBD 3, PSA 73.69, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccncc2)cc1
InChIKey: FISXMEVJSCXDRN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.41, ALogP 1.33, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)C2CCN(c3ncccn3)CC2)s1
InChIKey: BWBRYNGLTCOQQH-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 346.46, ALogP 2.48, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc(Br)cc1
InChIKey: JIZZSZQWOLHSPY-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 316.16, ALogP 2.6, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cc1
InChIKey: PLKUVZQRIFAWAI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.79, ALogP 4.21, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)NN)o2)c([N+](=O)[O-])c1
InChIKey: BIJRFEXFCDQNRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.26, ALogP 1.68, HBA 6, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): C=CCN1C(=O)C2(OCCCO2)c2ccccc21
InChIKey: KYCROIFSNXZNDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.28, ALogP 1.81, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): c1ccc2c(-c3csc(-c4ccncc4)n3)c[nH]c2c1
InChIKey: DQLDIESPWIFJFQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: WNIBDVYJXQTQPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.53, ALogP 3.45, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: AXMITCHOPGIFPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.46, ALogP 4.32, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc1OC
InChIKey: XRDWROPYOJFUSU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.57, ALogP 3.67, HBA 10, HBD 2, PSA 128.47, QED 0.33
Compound (SMILES): CCOC(=O)c1sc2ncnc(NCc3ccco3)c2c1C
InChIKey: NQUHZVLQQKJMGL-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 317.37, ALogP 3.38, HBA 7, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccncc1
InChIKey: MIQMPSHECPUIJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.8, ALogP 3.43, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: IMPDRDSKGBWVTN-FHWLQOOXSA-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 546.51, ALogP -0.57, HBA 9, HBD 7, PSA 226.02, QED 0.19
Compound (SMILES): CCCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIKey: JXXAJRDJCSEMQO-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 311.84, ALogP 4.24, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): O=C1CC(/C=C/c2ccncc2)=Nc2ccccc2N1
InChIKey: AMQZMETZADSNTI-AATRIKPKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 3.21, HBA 3, HBD 1, PSA 54.35, QED 0.9
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1
InChIKey: XWVXQVZQNDJPIM-IRLDBZIGSA-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 477.44, ALogP 3.92, HBA 5, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1C
InChIKey: IROLVCDBGYLOIY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.33, ALogP 2.07, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1
InChIKey: ADBHXWFSFPPXEX-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 382.42, ALogP 2.67, HBA 9, HBD 2, PSA 97.57, QED 0.64
Compound (SMILES): COc1ccc2oc(C(=O)CCC(=O)O)c(N)c2c1
InChIKey: PIJNRYNUEDQGSU-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 263.25, ALogP 2.07, HBA 5, HBD 2, PSA 102.76, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)cc2)n(C)c1=S
InChIKey: WYQZZNMXRZIRGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.91, ALogP 4.23, HBA 6, HBD 1, PSA 61.08, QED 0.65
Compound (SMILES): CC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: MGHDYZFVEGFLNY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.31, ALogP 2.39, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2cc(C(=N)NNC(=O)c3cccs3)c(=O)oc2c1
InChIKey: DZCYQCLDNABDGR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.46, ALogP 2.96, HBA 6, HBD 3, PSA 98.43, QED 0.27
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2c(C)nn(-c3ccccc3)c2Cl)C(C#N)=C(N)O1
InChIKey: JOMPOPOEVBEWNN-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 426.9, ALogP 4.26, HBA 7, HBD 1, PSA 103.16, QED 0.69
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: TZGODJPEBIBRRP-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 327.79, ALogP 3.25, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COC(=O)c1scc(S(=O)(=O)C(C)C)c1NN=C(C#N)C(=O)c1ccc(Cl)cc1
InChIKey: QKIRKKFLUQRPNN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.93, ALogP 3.54, HBA 9, HBD 1, PSA 125.69, QED 0.29
Compound (SMILES): CCn1ncc2c(OCc3ccc(C#N)cc3)cc(C)nc21
InChIKey: QKORJTKJSBWIMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.21, HBA 5, HBD 0, PSA 63.73, QED 0.74
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1
InChIKey: HBDXKBFMKGBEMS-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 338.84, ALogP 3.26, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): O=C(CCC(=O)NNC(=O)COc1ccccc1)NCc1ccccc1
InChIKey: QSSHQILVVNWBBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 1.31, HBA 4, HBD 3, PSA 96.53, QED 0.62
Compound (SMILES): COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1OC
InChIKey: HRAMGBTYSZBJNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.91, ALogP 4.89, HBA 4, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc(OC)c(OC)c1
InChIKey: ZRLMPDSWZNVYRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.66, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): CN(C)c1cc(NC(=O)CN2CCOCC2)c2ccccc2n1
InChIKey: HZHDVJUPUBGUJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 1.57, HBA 5, HBD 1, PSA 57.7, QED 0.93
Compound (SMILES): CCOc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)ccc1OC
InChIKey: PICUNKRKBGIRSX-DTQAZKPQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.45, ALogP 5.22, HBA 4, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIKey: OZZDCYBSVDADHL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.31, ALogP 2.3, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): C=CCSc1nc(N(CC)CC)c2sccc2n1
InChIKey: GLQGKBSYJAGVAW-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 279.43, ALogP 3.82, HBA 5, HBD 0, PSA 29.02, QED 0.46
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1
InChIKey: HMEJDUDIQGBHEB-CMDGGOBGSA-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 315.77, ALogP 4.08, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1C
InChIKey: DQDQNZVFQQHOIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.33, ALogP 3.1, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(-c2ccccc2)n1
InChIKey: FFMCWHCERMVPAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.52, ALogP 4.12, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): COc1ccc(-n2ncc3c(Nc4cccc(C)c4)ncnc32)cc1
InChIKey: YLKVPTBDVHYHFX-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 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): O=C(NN=C1CCCC1)C1COc2ccccc2O1
InChIKey: PBTCNNZJEUMOEM-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 260.29, ALogP 1.87, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): O=C(CCl)NCc1cc(-c2ccc(Cl)cc2)no1
InChIKey: UQMGWSHJWYKFGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.13, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21
InChIKey: YXNHIRUGHMZEDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.5, ALogP 1.89, HBA 8, HBD 1, PSA 69.79, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(Cc2nnc(S)nc2O)cc1
InChIKey: QHXLBOSHWBLWNC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.38, ALogP 2.75, HBA 5, HBD 2, PSA 58.9, QED 0.83
Compound (SMILES): Cc1cc2ccccc2nc1Br
InChIKey: ZKZHWAJZNZJAKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.09, ALogP 3.31, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1
InChIKey: VJZXDAYLNUETLV-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 398.87, ALogP 2.71, HBA 5, HBD 2, PSA 107.72, QED 0.71
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)c1
InChIKey: UKRCARWUHWPJCY-FQEVSTJZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.48, ALogP 1.74, HBA 7, HBD 3, PSA 146.05, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)on1
InChIKey: WUGWWBSPWDUPFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.35, ALogP 3.69, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1C1C(C#N)=C(C)NC(C)=C1C#N
InChIKey: RXBZZUBZRCBRFD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 68.84, QED 0.89
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1
InChIKey: LLWUSCAUIJRFDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.17, ALogP 4.26, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: ZEWHWNUQBFWBBC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.47, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2cccc(C)n2)cc1
InChIKey: LRDKRTJEUCLYTF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 2.11, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1
InChIKey: DXZKBSBAKOSVPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 5.41, HBA 6, HBD 2, PSA 103.08, QED 0.38
Compound (SMILES): COc1cnn(-c2cccc(C)c2)c(=O)c1Cl
InChIKey: TUQLRUWHOLDLCS-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 250.69, ALogP 2.2, HBA 4, HBD 0, PSA 44.12, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIKey: FEKTXJRLVJYRHH-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 516.42, ALogP 5.22, HBA 8, HBD 0, PSA 94.21, QED 0.25
Compound (SMILES): CCn1c(SCC(=O)OC)nnc1C1CCCCC1
InChIKey: SHNYGMKKOLYBOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.4, ALogP 2.61, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1ccccc1F
InChIKey: COMOXKHZEDLNSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.4, ALogP 2.82, HBA 7, HBD 0, PSA 74.71, QED 0.46
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: FGMIFPWHGSXZPO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.82, ALogP 5.39, HBA 5, HBD 3, PSA 105.86, QED 0.08
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
InChIKey: STXBWZSVEOQYLQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.97, ALogP 4.43, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: GPUIVIKFEHKBON-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.34, ALogP 3.17, HBA 4, HBD 1, PSA 68.39, QED 0.86
Compound (SMILES): COc1ccccc1CCNCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HHTRHBOPSBJOLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.34, ALogP 2.66, HBA 6, HBD 1, PSA 82.86, QED 0.48
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: ZGEFDHUCXNOQCG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.31, ALogP 2.32, HBA 7, HBD 1, PSA 133.84, QED 0.43
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1
InChIKey: OIHDHKMRSFWVKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 1.9, HBA 5, HBD 2, PSA 108.72, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3CC3CCCO3)CC2)c1C
InChIKey: YSWDVDXLKARVHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.57, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl
InChIKey: RRSLLQLMRWNJBR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.7, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
InChIKey: RTJXZOKGGUKPND-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 426.47, ALogP 2.97, HBA 6, HBD 1, PSA 86.33, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1
InChIKey: OFFIKINEJBSBCW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.36, ALogP 3.48, HBA 4, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): CCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12.[Br-]
InChIKey: PWAHQYKPQMKTGX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.44, ALogP 3.77, HBA 4, HBD 1, PSA 52.02, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(OC)c1
InChIKey: UXMUGEPUGSHKLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.94, ALogP 2.55, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O
InChIKey: ZQTHLAXGHKVHOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.81, ALogP 1.73, HBA 5, HBD 3, PSA 120.75, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N=NN2CCCCC2)cc1
InChIKey: OIPWDACWYKEMBI-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 247.3, ALogP 2.96, HBA 4, HBD 0, PSA 54.26, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1
InChIKey: OJBAJIAFQZUPON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.56, ALogP 3.9, HBA 8, HBD 1, PSA 96.49, QED 0.6
Compound (SMILES): CCC1CCC(C(=O)NC(C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)CC1
InChIKey: RPINRGYSPUMLNU-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 388.51, ALogP 3.75, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCc1ccccc1
InChIKey: RLBJFYIVBUBQAN-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 334.76, ALogP 2.99, HBA 4, HBD 1, PSA 81.47, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(CNCc3ccc(OC)cc3OC)ccc21.O=C(O)C(=O)O
InChIKey: GGQPOVOBIKMSSO-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 374.48, ALogP 5.12, HBA 4, HBD 1, PSA 35.42, QED 0.49
Compound (SMILES): CCOc1cnc(C(=O)NNC(=O)c2ccccc2Br)o1
InChIKey: GCDXBFAXXISIFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.16, ALogP 1.91, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): CCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: IZCLWRRTLVKMPB-MSUUIHNZSA-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 292.34, ALogP 3.97, HBA 3, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): O=S(=O)(N=C(Nc1cc(N2CCOCC2)ncn1)c1ccccc1)c1ccccc1
InChIKey: PAOYABADTZFCDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.5, ALogP 2.56, HBA 6, HBD 1, PSA 96.78, QED 0.5
Compound (SMILES): O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1(Nc1ncccn1)C(F)(F)F
InChIKey: LCPVROGYWQRVQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.31, ALogP 1.14, HBA 7, HBD 3, PSA 121.77, QED 0.6