lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1
InChIKey: VUGCAABLDTTYDA-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 374.43, ALogP 1.24, HBA 7, HBD 1, PSA 109.56, QED 0.74
Compound (SMILES): CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cn3C)CC1
InChIKey: ZDALKIXGZBKWCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.99, ALogP 3.7, HBA 6, HBD 0, PSA 62.62, QED 0.56
Compound (SMILES): CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIKey: SCQJJUVTGLKYJK-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 418.52, ALogP 2.45, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): Fc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
InChIKey: GTVBRXJZWAQUEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.35, ALogP 2.03, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: TVTAROZZZQUKMA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.43, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.5
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3noc4c3CSc3ccccc3-4)CC2)cc1
InChIKey: GHBFDTBMHSBSNM-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 419.51, ALogP 4.11, HBA 6, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1
InChIKey: CRIQXPRTECDTTL-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 389.29, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCOc1ccccc1N1CC(C(=O)N2CCOCC2)CC1=O
InChIKey: YIKXMXDLCAYJKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.37, ALogP 1.3, HBA 4, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-BXXZVTAOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCCOc4ccccc4)c2C3=O)cc1OC
InChIKey: ZWIJELXYBBYWML-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 543.6, ALogP 4.56, HBA 7, HBD 1, PSA 108, QED 0.29
Compound (SMILES): CCc1ccc(C(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: JNQHBNCHPNDALK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 2.42, HBA 6, HBD 1, PSA 75.97, QED 0.67
Compound (SMILES): O=C(CN(C1CCCCC1)C1CCCCC1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: DSNGHXIQBDBTPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.54, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CCCC2)cc1
InChIKey: QTVNUTRPVMDAJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 205.26, ALogP 1.93, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCc1ccccc1OCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: UTIBKARWZVMJQL-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 375.38, ALogP 0.03, HBA 9, HBD 1, PSA 122.62, QED 0.54
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1
InChIKey: HMHPVVPVNBPRJK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.48, ALogP 3.54, HBA 7, HBD 1, PSA 82.18, QED 0.65
Compound (SMILES): CCOC(=O)C1CC(c2ccccc2)=NNC1=O
InChIKey: UHDWMBABBXSTIR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.27, ALogP 1.09, HBA 4, HBD 1, PSA 67.76, QED 0.64
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1
InChIKey: OVGASGNVMUPNRX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.33, ALogP 3.03, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O
InChIKey: MMQXMALZEYHTJX-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 250.69, ALogP 2.05, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1cc2c(C)cc(=O)oc2c2c1NCCC2
InChIKey: HNBLXGUKCHVXSO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.28, ALogP 2.77, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC(C)C)S(C)(=O)=O
InChIKey: PCHXLNFWNNZJCQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 1.3, HBA 7, HBD 1, PSA 128.08, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1
InChIKey: GFUAGHUBEJSWMR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 359.38, ALogP 2.9, HBA 6, HBD 1, PSA 83.09, QED 0.73
Compound (SMILES): CNCC[C@H](Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-KRWDZBQOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(C)Sc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1C2c1cccs1
InChIKey: SVMXJQPRLZYLPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.56, ALogP 5.59, HBA 7, HBD 2, PSA 78.6, QED 0.52
Compound (SMILES): CC(NCC1COc2ccccc2O1)C(=O)NCc1ccccc1.O=C(O)C(=O)O
InChIKey: DKYSDKCEMUESIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.12, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: QSHMPWNTLFGCSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.31, ALogP 3.68, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: RPXYJZGALJCEHV-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 368.51, ALogP 3.74, HBA 6, HBD 1, PSA 75.17, QED 0.87
Compound (SMILES): COc1cc(C(=O)NC(=S)N(C)Cc2ccccc2)cc(OC)c1OC
InChIKey: KCFDMDUTXRPIFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.46, ALogP 2.86, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1OC
InChIKey: NHGPXQZTIMYJLB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.49, ALogP 5.54, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIKey: ZXCNTSLLYWLKRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.33, ALogP 2.3, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1
InChIKey: XDKQQMSPQKMLTF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.43, ALogP 2.43, HBA 5, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): Cc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1.[Br-]
InChIKey: ULNFRRHVWBDOBQ-UHFFFAOYSA-M
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 262.33, ALogP 3.32, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CCCO1
InChIKey: CMEHSQAUWFGBLA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  28100 nM (pChEMBL 4.551000118255615)
Descriptors: MW 207.23, ALogP 1.51, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): COc1cc(OC)c2c(c1)C(=O)OC2OC
InChIKey: JNVLFUCEKYADLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: WZWQBYVJNLVVNB-DHZHZOJOSA-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 399.49, ALogP 3.07, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3cccc(C)c3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: RXZAPZYUDSBNPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.46, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): Cn1c(O)c(N=Nc2nc(-c3ccccc3)cs2)c2ccccc21
InChIKey: MHUVBYNOQINRTD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.4, ALogP 5.42, HBA 6, HBD 1, PSA 62.77, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncc(CN2CCN(c3ccccc3)CC2)s1
InChIKey: ODFJINYBXLOKBD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.95, ALogP 5.22, HBA 5, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): Cn1c(/C(C#N)=C/c2cccc(O)c2)nc2ccccc21
InChIKey: WMRHZZDZWPJNNZ-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.31, ALogP 3.34, HBA 4, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(-c2cc(C(C)(C)C)oc2C)nn1C
InChIKey: BDEDVJSJPSVUHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 4.85, HBA 4, HBD 1, PSA 60.06, QED 0.73
Compound (SMILES): CCCN1C(=O)SC(CC(=O)Nc2ccccc2C)C1=O
InChIKey: RDJSVOYBFYVOMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 2.8, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
InChIKey: UDCIYVVYDCXLSX-KAMYIIQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.52, ALogP 2.73, HBA 7, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1C
InChIKey: IQWRLLDIHZTXBE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(CCN2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1OC
InChIKey: QRLZSKWYTPMQKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.46, ALogP 2.26, HBA 7, HBD 1, PSA 106.03, QED 0.65
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-XYOKQWHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1
InChIKey: MOLOCQMEXKCAHO-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 = 17126 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.48, ALogP 4.03, HBA 5, HBD 0, PSA 72.64, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc(OC)c1OC
InChIKey: LYTWQCDEILIZST-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.4, ALogP 2.04, HBA 7, HBD 2, PSA 131.47, QED 0.61
Compound (SMILES): COc1ccc2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1
InChIKey: MBJWUBAYWLWISE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.39, ALogP 2.94, HBA 5, HBD 0, PSA 76.13, QED 0.71
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1
InChIKey: GKEQRDVGBQYPBW-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 332.43, ALogP 5.41, HBA 4, HBD 1, PSA 44.95, QED 0.67
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: GIEHJHNIBREIGZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.96, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCC(C)CC2)cc1
InChIKey: YZWYVJXOLNQYAA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.54, ALogP 4.78, HBA 6, HBD 0, PSA 63.41, QED 0.63
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: YOXQKEVDTMTRRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 5.15, HBA 5, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): N=c1c2c3c(sc2ncn1CCN1CCOCC1)CCCC3
InChIKey: OWUPRYVIZKXVOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.45, ALogP 1.79, HBA 6, HBD 1, PSA 54.14, QED 0.94
Compound (SMILES): O=C(OCc1cc(Cl)ccc1OC(F)F)c1cc(S(=O)(=O)O)ccc1O
InChIKey: PCKLJRBMTNXPCI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.76, ALogP 3.25, HBA 6, HBD 2, PSA 110.13, QED 0.56
Compound (SMILES): O=C(Cn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1
InChIKey: ZVEAPNIPURABTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.68, ALogP 3.4, HBA 3, HBD 0, PSA 39.07, QED 0.81
Compound (SMILES): CCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1
InChIKey: MDXPCSAWPUSIEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 6.24, HBA 6, HBD 1, PSA 61.2, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3cccs3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: XMIUZLRUADBTDA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.59, ALogP 5.26, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): COc1cc(Nc2nc(SCc3ccccc3Cl)nc3ccccc23)cc(OC)c1
InChIKey: SLNZWIAWCMLQAL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.95, ALogP 6.34, HBA 6, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIKey: HTMLKRFQINMFRA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.29, ALogP 1.93, HBA 4, HBD 0, PSA 56.14, QED 0.78
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCCC2)C3C1=O
InChIKey: SQJSWAJBXNKLHP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.45, ALogP 1.17, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl
InChIKey: PCNZNIVBYSJFKW-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 365.26, ALogP 3.15, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1
InChIKey: JPSPXLDUASEFHQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 1.19, HBA 9, HBD 0, PSA 107.28, QED 0.58
Compound (SMILES): CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2s1
InChIKey: CBHOIJBSRPOOSX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COC(=O)c1cnc(NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIKey: XLIIFCUIMRLKQC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.31, ALogP 2.61, HBA 7, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)o1
InChIKey: JGDAZBPBAKUOSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.23, ALogP 5.01, HBA 5, HBD 1, PSA 81.16, QED 0.51
Compound (SMILES): CCc1nc(Sc2nc(C)cc(C)n2)c2oc3ccccc3c2n1
InChIKey: DXTSHXQVVCZYRU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.42, ALogP 4.5, HBA 6, HBD 0, PSA 64.7, QED 0.41
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3)cc2c1
InChIKey: PAKQHNNSNVJJHU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.57, ALogP 4.26, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3OC)N3CCC[C@@]23C1=O
InChIKey: FQVBCOPWAVYPFV-WXVUKLJWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.64, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: DMBAVRZGVYMCCE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.87, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
InChIKey: DKZVAIHJLADWLD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.47, ALogP 3.96, HBA 7, HBD 0, PSA 91.1, QED 0.43
Compound (SMILES): Cc1occc1C(=O)Nc1cccc2ccccc12
InChIKey: WBDRUIASTAIQBB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIKey: YEJPRJZVWGCVGH-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 344.35, ALogP 2.28, HBA 7, HBD 1, PSA 121.12, QED 0.57
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1
InChIKey: VWNJHDDFUZDFRV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.55, ALogP 2.16, HBA 7, HBD 2, PSA 135.87, QED 0.64
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C1CCCC1
InChIKey: NIRMRGKOYCQDGE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.33, ALogP 0.68, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)oc2ccc(Cl)cc12
InChIKey: PSRSNNQFQFGFKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.82, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ROUUACIJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CSC2=NCCS2)no1
InChIKey: UTOLANISGXYKCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.34, ALogP 1.76, HBA 6, HBD 1, PSA 67.49, QED 0.89
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1N
InChIKey: OSBSNFLFEDKPLP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.59, ALogP 3.37, HBA 7, HBD 4, PSA 151.64, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: DUXFKGAYCFCRJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 2.48, HBA 4, HBD 2, PSA 88.16, QED 0.89
Compound (SMILES): COc1ccc(CNC(=O)CSc2cccc3cccnc23)cc1
InChIKey: POTDUWJTPGAMLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.43, ALogP 3.65, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccc(Cl)c4)oc3c2)cc1
InChIKey: YLTDCJCFVQJODQ-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 398.87, ALogP 5.26, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1F
InChIKey: RUHUFAPDXTZTPE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.68, ALogP 5.72, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cncc(Br)c1
InChIKey: LBTMGNMQSQIPGT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.17, ALogP 1.77, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1F
InChIKey: UVUQWZYDRODFTC-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 568.69, ALogP 2.73, HBA 7, HBD 1, PSA 116.33, QED 0.49
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1Cl
InChIKey: ROPXCDWVTMOVMW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.16, ALogP 5.66, HBA 4, HBD 0, PSA 47.9, QED 0.58
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ITPCTBRASGIYNS-PAVIQSOUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 688.68, ALogP 0.4, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1
InChIKey: QKUJRBBFTMDQIP-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.49, ALogP 4.15, HBA 9, HBD 0, PSA 82.52, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC
InChIKey: GCUFVKJZTPFXSN-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.47, ALogP 2.65, HBA 7, HBD 1, PSA 80.76, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCCCC1)C(=O)c1cccnc1O2
InChIKey: QSRODPRXSUOAMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 3.98, HBA 4, HBD 1, PSA 71.53, QED 0.82