lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccc(C)cc2C)cc1OC
InChIKey: NINPPESTUFDDTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.52, ALogP 5.08, HBA 3, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: VFIHQUFBHPPUON-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 472.95, ALogP 3.36, HBA 6, HBD 0, PSA 93.64, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1
InChIKey: NHTQRJNOGFRURG-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 339.46, ALogP 4.03, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1
InChIKey: GOOFWFQYEKETBM-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 428.49, ALogP 3.29, HBA 5, HBD 0, PSA 80.48, QED 0.62
Compound (SMILES): O=C1/C(=C\NC2CCN(Cc3ccccc3)CC2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: RCWHGHOESWPAOK-ONUIUJJFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.58, ALogP 4.19, HBA 6, HBD 1, PSA 71.11, QED 0.41
Compound (SMILES): CCCC1CCC(c2ccc(C(=N)NO)cc2)CC1
InChIKey: HEASJCRVYKCKOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.38, ALogP 4.06, HBA 2, HBD 3, PSA 56.11, QED 0.43
Compound (SMILES): CC(C)n1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VRTXCQWJWCWLDU-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 364.43, ALogP 0.92, HBA 8, HBD 0, PSA 97.36, QED 0.73
Compound (SMILES): CNC(=Nc1cccnc1)c1ccccc1
InChIKey: CNHDKUXDRMPWOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.27, ALogP 2.38, HBA 2, HBD 1, PSA 37.28, QED 0.61
Compound (SMILES): CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
InChIKey: FNICAFNVQCPFDE-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 329.44, ALogP 3.52, HBA 5, HBD 1, PSA 67.17, QED 0.92
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIKey: IHUQJNWWFPKMFR-AQTBWJFISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.77, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1
InChIKey: AYMHXCNJZHCDFZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 361.52, ALogP 4.61, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIKey: JQUZWLQYKFCDGT-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 331.76, ALogP 3.48, HBA 7, HBD 2, PSA 85.1, QED 0.71
Compound (SMILES): CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C
InChIKey: VYNACAWZBIRIAG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.53, ALogP 5.41, HBA 4, HBD 0, PSA 33.2, QED 0.55
Compound (SMILES): CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21
InChIKey: PRPHWGJCZXFCCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.39, ALogP 4.07, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): O=C(c1cnn(C(=O)COc2ccccc2F)c1)c1cc(F)ccc1O
InChIKey: XOMSIZMVZRPPGE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.3, ALogP 2.82, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCCNC(=O)c1ccncc1
InChIKey: GFOUQHCFAPDKJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.37, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): O=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F
InChIKey: QLQOGFPNPZXVTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.19, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC
InChIKey: ZVCUZQFIYYBURH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.28, ALogP 5.25, HBA 6, HBD 0, PSA 66.61, QED 0.41
Compound (SMILES): CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: UKMVDWODKSTKRH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.54, ALogP 2.22, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIKey: QCUCXVFMMXTFSV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.43, ALogP 3.49, HBA 6, HBD 1, PSA 109.85, QED 0.36
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(-c3ccccc3Cl)oc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: IXELHXKSQJPUNJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.88, ALogP 5.49, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1
InChIKey: YHOQKMCVUMBNSG-MDZDMXLPSA-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 314.41, ALogP 3.17, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccc(F)c1
InChIKey: IIXAWJRUYVNCKQ-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 363.44, ALogP 2.87, HBA 5, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-n2nc(C)c(C(=O)OCC)c2C)nc1
InChIKey: AVJBVRUSTZVJJP-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 331.38, ALogP 2.2, HBA 6, HBD 2, PSA 98.14, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1
InChIKey: RLQDYQZAGXUDAH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 2.89, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccccn1)c1ccccc1
InChIKey: XILHZLOMUXNNPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.43, ALogP 2.95, HBA 6, HBD 1, PSA 88.32, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1
InChIKey: PPVMHMWJGCIVAO-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 465.6, ALogP 3.56, HBA 9, HBD 1, PSA 92.43, QED 0.57
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl
InChIKey: BSDWKDDXEHRSJN-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 328.22, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIKey: ORZXNZPUHIVGAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.29, ALogP 1.38, HBA 6, HBD 2, PSA 128.22, QED 0.65
Compound (SMILES): C=CCNc1nnc(SCC(=O)Nc2ccccc2OC)c2ccccc12
InChIKey: WQTMOELVHVBQJU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.47, ALogP 3.97, HBA 6, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCc3nn[nH]n3)n2)cc1OC
InChIKey: MSVVJBLSJAKQLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.3, ALogP 0.11, HBA 9, HBD 1, PSA 116.52, QED 0.68
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIKey: GOFNHXCGKJOAGO-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 336.82, ALogP 2.11, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NNc3ccccc3)C2=O)cc1
InChIKey: VNWHWDDXAXNHRC-FOWTUZBSSA-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 366.38, ALogP 2.17, HBA 6, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: BZRPIKSEVJFQHU-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.5, ALogP 3.34, HBA 9, HBD 0, PSA 107.64, QED 0.34
Compound (SMILES): COc1cccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: WQJBPBBZLVCMRT-ZNTNEXAZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.6, ALogP 5.46, HBA 6, HBD 2, PSA 74.15, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: PRGHGCKNDKQPHH-FQEVSTJZSA-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 622.76, ALogP 3.67, HBA 9, HBD 4, PSA 181.05, QED 0.17
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1
InChIKey: MWDZABCUGLYQCK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.58, ALogP 3.22, HBA 6, HBD 0, PSA 100.37, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIKey: LASNDSHWBVPSLM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.33, ALogP 3.29, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): O=C(O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIKey: GHMOISZEIKTQDE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.78, ALogP 3.79, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): COc1[nH]nc(C(=O)Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-]
InChIKey: RHIZYMJUSFQDJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.12, ALogP 2.89, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: OLXFMPSIRQJENS-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 373.42, ALogP 1.81, HBA 8, HBD 1, PSA 125.99, QED 0.86
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccccn2)cc1
InChIKey: WYXGBHZMNHINNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.36, ALogP 3.29, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1
InChIKey: HTKLFWSXUPJNSE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 431.56, ALogP 1.78, HBA 5, HBD 1, PSA 89.61, QED 0.8
Compound (SMILES): O=C(c1ccccc1F)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: GHZJXIXJVKBVGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.4, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccccc1
InChIKey: YERUUUCANGADLI-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 328.84, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccccc3-c3ccccc3)cc2c1
InChIKey: DBVGPSKONNWBCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.39, ALogP 4.72, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCN(Cc3nc4ccccc4nc3C)CC2CCO)cc1
InChIKey: IEXPYEPNUFXFNY-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 390.53, ALogP 3.32, HBA 5, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIKey: RSJMFRCBFWYUOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.65, ALogP 4.52, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VWBJHPWFMTUEJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 2.55, HBA 6, HBD 2, PSA 96.74, QED 0.45
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c2ccccc21
InChIKey: QSIOFFDPTPCNCA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.51, ALogP 2.79, HBA 6, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccn2)c1N
InChIKey: UPTKQJLYDVZTKJ-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 232.24, ALogP 1.03, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): COC(=O)c1c(CCl)noc1C(=O)NC(C)C
InChIKey: XSOYOONQTGMJSF-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 260.68, ALogP 1.34, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)N2CCC1CC2
InChIKey: NGNUATHUAAONSD-GHXNOFRVSA-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 257.29, ALogP 2.05, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIKey: CJQGILPQYWJLHC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.35, ALogP 4.44, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1ccccc1[S+]([O-])c1ccccc1C#N
InChIKey: BPZIGAYELBXUBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.39, ALogP 2.86, HBA 3, HBD 1, PSA 75.95, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: IHOZSXHHVCBSTN-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 346.44, ALogP 2.59, HBA 6, HBD 2, PSA 76.88, QED 0.71
Compound (SMILES): COc1cc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc(OC)c1OC
InChIKey: AZDQXAMWRZLGIK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 442.48, ALogP 1.56, HBA 10, HBD 1, PSA 112.34, QED 0.56
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIKey: YGTOQNJQSVHEDQ-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 298.82, ALogP 3.65, HBA 2, HBD 1, PSA 28.78, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C
InChIKey: DEGLPOXLIHMSOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.54, ALogP 1.15, HBA 7, HBD 0, PSA 95.82, QED 0.59
Compound (SMILES): O=C(NNC1=NCCCCC1)Nc1ccc(Cl)cc1
InChIKey: UIYSCFMJFLFHRD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.76, ALogP 2.94, HBA 3, HBD 3, PSA 65.52, QED 0.69
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(CC(C)C)on2)c1C#N
InChIKey: DZKFUZTUDUNOPO-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 317.41, ALogP 3.93, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1cccnc1
InChIKey: WDGWHXWRNYOFHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 2.11, HBA 7, HBD 2, PSA 105.98, QED 0.5
Compound (SMILES): CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: UISFMNZACUZOOH-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 315.4, ALogP 2.75, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIKey: PRMLGLGCHNACHP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 383.43, ALogP 0.26, HBA 8, HBD 0, PSA 110.69, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: FHQUJVMKMOSFAH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 552.99, ALogP 2.64, HBA 8, HBD 2, PSA 165.02, QED 0.27
Compound (SMILES): COc1nc(Nc2ccccc2F)nc(OC)n1
InChIKey: PBBNLDQFWDUXHA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 250.23, ALogP 1.77, HBA 6, HBD 1, PSA 69.16, QED 0.89
Compound (SMILES): S=C(Nc1ccccc1Cl)N(Cc1cccnc1)Cc1ccco1
InChIKey: LBHPDSMOMMMHCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.87, ALogP 4.73, HBA 3, HBD 1, PSA 41.3, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: LHLRBYDKBWJVKL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.48, ALogP 2.47, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1ccccn1
InChIKey: GAHIQOWQFIUTKG-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 286.29, ALogP 2.38, HBA 6, HBD 1, PSA 69.68, QED 0.87
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(C)C1=O
InChIKey: ZDXRDUUIYLUIBE-KPNKYRRCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.63, ALogP 5.8, HBA 5, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): Cc1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1
InChIKey: PPQXPTGHXYKDST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 5.88, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
InChIKey: XJRBPZRIRNXNIU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.55, ALogP 2.4, HBA 7, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCC1CCCO1
InChIKey: YSOOOFFJOSDQBZ-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.36, ALogP 0.04, HBA 5, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CN(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1
InChIKey: LRWGAIDIBZBVHH-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 313.36, ALogP 2.01, HBA 7, HBD 0, PSA 69.21, QED 0.66
Compound (SMILES): CC(C)CC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIKey: QBTQFOSGMKWHLL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.35, ALogP 3.07, HBA 5, HBD 1, PSA 71.01, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: PUDPXLMUMUEUMD-YBEGLDIGSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94082 nM (pChEMBL 4.026000022888184)
Descriptors: MW 427.44, ALogP 1.9, HBA 7, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: GEDQKRNNDUBKQA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.4, ALogP 2.08, HBA 7, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O
InChIKey: RRECSBQUGVDDEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP -0.53, HBA 10, HBD 1, PSA 136.9, QED 0.55
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: FNQPYSGPNBPVSM-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 343.36, ALogP 3.14, HBA 6, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: OLIYTSSBPKOYSV-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 392.48, ALogP 1.03, HBA 5, HBD 4, PSA 108.56, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: NYJJPJOPGCYXIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.35, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3cccc(C)c3C)n2)cc1
InChIKey: NUHTXEUVPYPJAQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.5, ALogP 5.12, HBA 6, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)c1
InChIKey: FMQHGDHKWBHKLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.41, ALogP 3.67, HBA 5, HBD 3, PSA 96.47, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIKey: MDWHVSSTWITFMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.36, ALogP 2.65, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1
InChIKey: ZMSZNHIUXJPSKU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.44, ALogP 2.24, HBA 8, HBD 0, PSA 133.12, QED 0.27
Compound (SMILES): CC(C)Cn1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: CQMPSTGPESFWGN-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 470.62, ALogP 4.54, HBA 5, HBD 1, PSA 59.27, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: CHLORPGMEWBIMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.4, ALogP 2.37, HBA 7, HBD 0, PSA 80.29, QED 0.55
Compound (SMILES): COc1cc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc(OC)c1OC
InChIKey: YDRCPFFLLKJHOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.44, ALogP 3.95, HBA 8, HBD 1, PSA 108.85, QED 0.44
Compound (SMILES): CN(C(S)=Nc1ccc(SC(F)F)cc1)C(c1ccccc1)c1ccccc1
InChIKey: WZTLCWSLPYGVKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.55, ALogP 6.64, HBA 2, HBD 1, PSA 15.6, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2ccc(F)cc2F)cc1
InChIKey: NMGHMSCYFIEHCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.31, ALogP 1.37, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XXHWMZRYXTZBOD-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 293.32, ALogP 3.2, HBA 3, HBD 1, PSA 63.24, QED 0.88