lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: SUAMSLKUNOXZLF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.33, ALogP 1.5, HBA 5, HBD 3, PSA 138.67, QED 0.56
Compound (SMILES): COc1cc(C2CC(=O)c3cnc(NC(=O)COc4ccccc4)nc3C2)cc(OC)c1OC
InChIKey: PXQYTXKSPRCRGO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.49, ALogP 3.43, HBA 8, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1
InChIKey: QAXYUSADKGYMNZ-CPNJWEJPSA-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 392.41, ALogP 2.73, HBA 5, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): [O-]/[N+](=C\c1cccc(Br)c1)c1ccccc1
InChIKey: DCKNVCGEVCOCIN-GDNBJRDFSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.13, ALogP 3.71, HBA 1, HBD 0, PSA 26.07, QED 0.36
Compound (SMILES): O=C(COC(=O)c1ccccc1Cl)Nc1nccs1
InChIKey: BFPCPQDHXLVZRU-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 296.74, ALogP 2.59, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)ccc1Cl
InChIKey: OOYYZWBKFQTZLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.87, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCc1nc(NCC2CCCO2)c2oc3ccccc3c2n1.Cl
InChIKey: QORWDZLABPQPMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.36, ALogP 3.53, HBA 5, HBD 1, PSA 60.18, QED 0.8
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2
InChIKey: DIGXBHFXVQRLEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.31, ALogP 5.35, HBA 5, HBD 1, PSA 79.89, QED 0.43
Compound (SMILES): Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: FCCFKSSINOQFBI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.35, ALogP 1.52, HBA 4, HBD 2, PSA 84.55, QED 0.8
Compound (SMILES): CSCc1nc(O)c2c(C)c(C(=O)Nc3nc(C)cs3)sc2n1
InChIKey: FACMTRFGUZIYSZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.49, ALogP 3.59, HBA 8, HBD 2, PSA 88, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2
InChIKey: IJFAUVQEXWEQAV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.92, ALogP 4.98, HBA 4, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cn2)n1
InChIKey: BGDYMHYJKFPRND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.14, ALogP 2.22, HBA 6, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): COc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC
InChIKey: BAIRDSZZLQZRND-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.41, ALogP 4.04, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): COc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1
InChIKey: PHDPDISOBZPHKI-VOTSOKGWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 275.26, ALogP 2.98, HBA 6, HBD 1, PSA 90.43, QED 0.67
Compound (SMILES): NC(=O)COc1ccccc1C(=O)O
InChIKey: UKHQVRKUAZGYQM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.17, ALogP 0.25, HBA 3, HBD 2, PSA 89.62, QED 0.72
Compound (SMILES): CC1C(C#N)=C(SCC(N)=O)N=C2CC(C)(C)CC(O)=C21
InChIKey: KHPOPGKKNFRUAH-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 305.4, ALogP 2.66, HBA 5, HBD 2, PSA 99.47, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2cccs2)c1
InChIKey: YWMIABYOGPDAMX-PKNBQFBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.52, ALogP 3.74, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: WDJCOQCXMCIUHQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.4, ALogP 3.21, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c1
InChIKey: DFINJOFCTCSTNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.52, ALogP 2.67, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1cccc(C(=O)O)c1)c1ccccc1
InChIKey: JKCJKRCCHCNJAQ-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 391.4, ALogP 5.54, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OCC)c1OCC
InChIKey: BIZCTKNLUYCTSU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.55, ALogP 4.23, HBA 8, HBD 2, PSA 128.99, QED 0.41
Compound (SMILES): CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3nc2O)c1
InChIKey: ZPQBYZNZLXLTPX-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 460.51, ALogP 2.31, HBA 8, HBD 2, PSA 126.26, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1C
InChIKey: NKVROUVTKTWWAE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.33, ALogP 3.5, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12
InChIKey: WHHSQIIMIVBFJT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.43, ALogP 3.28, HBA 7, HBD 1, PSA 94.92, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc4C3)n2C)n(C)c1=O
InChIKey: XKSWXQJCIYWGGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.48, ALogP 0.65, HBA 8, HBD 0, PSA 82.13, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3C)cs2)cc1
InChIKey: XQOQUQBHKVSYKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.53, ALogP 4.68, HBA 8, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O
InChIKey: ZEEQQOSXJRSPPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.41, ALogP 2.32, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1ccc(Br)cc1
InChIKey: GMEDFBOUGKDRHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.23, ALogP 1.51, HBA 3, HBD 3, PSA 62.39, QED 0.43
Compound (SMILES): COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c1
InChIKey: NCFIMGXWPLZIGY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.47, ALogP 2.7, HBA 5, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KZHPRAKPYHTARK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.62, ALogP 4.32, HBA 7, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): Cc1c(NN=C2C(=O)NC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: BRCQJROTFPKKLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.38, ALogP -0.22, HBA 8, HBD 3, PSA 109.52, QED 0.52
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: KJSLDZBXIZZBKK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.35, ALogP 3.8, HBA 4, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(Cn2cc(Br)cn2)cc1
InChIKey: VNMOIKYYKKDZGB-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 405.21, ALogP 2.44, HBA 7, HBD 1, PSA 107.88, QED 0.5
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: RCXRGKOZABDDAC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3139.16 nM (pChEMBL 5.5)
Descriptors: MW 417.3, ALogP 4.51, HBA 5, HBD 0, PSA 65.22, QED 0.54
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(OC)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: AKYIWKBHPLYBCE-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 437.57, ALogP 4.8, HBA 6, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: MBDTVPOQLIBKGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 62490 nM (pChEMBL 4.199999809265137)
Descriptors: MW 500.14, ALogP 2.1, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: SXSPVZJAPCNBIB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(C2C3C=CCC(c4cccc(-c5ccc(C)cc5)c4)C3C(=O)N2Cc2ccccc2)cc1Cl
InChIKey: NKAGTVQHBSYGRU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 534.1, ALogP 8.38, HBA 2, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): Cc1nc(C)n(CC(O)COc2ccc3cc(Br)ccc3c2)n1
InChIKey: BDTADVQLXVDSMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.25, ALogP 3.25, HBA 5, HBD 1, PSA 60.17, QED 0.74
Compound (SMILES): CCC(=O)Nc1cc2nc(O)cc(C)c2cc1C
InChIKey: AUOJVBYBILOEAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.29, ALogP 2.91, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: RJACVGXYIILRPA-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 477.63, ALogP 4.13, HBA 6, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1C
InChIKey: KIXQVLIQGFGRMN-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 329.61, ALogP 4.91, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)C1CCC1
InChIKey: SLLIKOUWXJBRMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.22, ALogP 3.06, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCP(=O)(CCCC)Cc1ccccc1O
InChIKey: JOGBDEQFWXDQTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.34, ALogP 4.86, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl
InChIKey: ZFJXJDZFNQQXBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.9, ALogP 2.2, HBA 5, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(Cl)cc3nc2o1
InChIKey: GDFPNFQELWWIRO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.91, ALogP 4.88, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CCCCCOc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIKey: ZHONKXNEXKRGRA-FMIVXFBMSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 373.41, ALogP 2.73, HBA 7, HBD 0, PSA 96.37, QED 0.4
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1
InChIKey: RHRXRBHBPMXPKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.59, ALogP 6.27, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1
InChIKey: NCNXQGSUYOJLTO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.5, ALogP 4.36, HBA 8, HBD 3, PSA 117.35, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: SGBBRKAISVWHMV-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 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)C3=CCCC3)C2)c(C)c1
InChIKey: BBKCXTXWNRQRGP-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 327.42, ALogP 3.54, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1cccc(NC(S)=NCCc2ccccn2)c1
InChIKey: GYCRWJGXKOVQTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.39, ALogP 3.03, HBA 3, HBD 2, PSA 46.51, QED 0.5
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1
InChIKey: RGDVXUUUSIMRPJ-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 423.58, ALogP 4.23, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1-c1ncccc1C(=O)O
InChIKey: KNVZVRWMLMPTTJ-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 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: XSXGYSDGTKKPNB-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.51, ALogP 3.43, HBA 4, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: JLJLNIVXUPAMTC-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 327.34, ALogP 2.68, HBA 5, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZVXDKXMLYYUAIV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.16, ALogP 4.16, HBA 4, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): COc1cc(C2c3c(O)nc(O)nc3Nc3ccc4ccccc4c32)cc(OC)c1OC
InChIKey: JZLFLEYOGORZJJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.45, ALogP 4.3, HBA 8, HBD 3, PSA 105.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2OC)cc1
InChIKey: RGEKIVWPLWSVCK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.48, ALogP 2.93, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1cccs1
InChIKey: KMUQMBYWQNEAGY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.4, ALogP 1.38, HBA 5, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN2CCCCC2)n1
InChIKey: JSRFOUZYTVGEDD-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 311.41, ALogP 1.67, HBA 6, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(OC)cc2s1.Cl
InChIKey: SCMGZBWLWKSSIA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 437.61, ALogP 5.17, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CCN(CC)CCN(C)C(=O)CCc1nnc(-c2ccc(C)s2)o1
InChIKey: YEUZALASTZOLQN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.49, ALogP 2.84, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): Cc1cc(C)n(C(=O)CN2C(=O)COc3ccccc32)n1
InChIKey: PBVIMHBYTIYYJF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 1.57, HBA 5, HBD 0, PSA 64.43, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C[n+]2nc(CNc3ccc(Br)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: MUWATOIOXTUPFQ-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.39, ALogP 4.16, HBA 5, HBD 1, PSA 60.03, QED 0.42
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1
InChIKey: SXHKSGXBIZPRTA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.34, ALogP 0.26, HBA 5, HBD 0, PSA 64.31, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1c[nH]c2ccccc12
InChIKey: CYFHHWFSOJXAJA-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 447.47, ALogP 5.12, HBA 5, HBD 1, PSA 67.75, QED 0.23
Compound (SMILES): N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GHPZCWLFNNNIMD-QGOAFFKASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.96, ALogP 2.39, HBA 8, HBD 1, PSA 138.63, QED 0.53
Compound (SMILES): CN1C(=O)C(=CNc2ccccc2Sc2ccccc2)C(=O)N(C)C1=O
InChIKey: IGPDZNPLPHCDBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 3.18, HBA 5, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: ILZZDPMKCSMWGM-QYWGDWMGSA-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 387.43, ALogP 1.91, HBA 6, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN(CCO)Cc1ccccc1
InChIKey: OOSWTXNWKVDRRO-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 373.45, ALogP 2.13, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCN(c3ncccn3)CC2)o1
InChIKey: KDTTUGIKYZEAGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92396 nM (pChEMBL 4.033999919891357)
Descriptors: MW 258.32, ALogP 1.7, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1
InChIKey: GLCNSQWOANYMNW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.02, ALogP 5.77, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1
InChIKey: XZQNPDSBPBXIGH-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 437.58, ALogP 3.1, HBA 5, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): Clc1cc(Br)ccc1OCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: KFFFAMDLGRIFET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.61, ALogP 2.81, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NC(=O)Nc2c(C)cc(C)nc2C)c1
InChIKey: JVAKZRCTQPKWMX-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 297.36, ALogP 3.28, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: UMCOTBZRECDMHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 2, HBA 4, HBD 1, PSA 69.3, QED 0.9
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C
InChIKey: LWBBUCGSHRGUKW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.4, ALogP 4.68, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCc1cccnc1
InChIKey: CRKVKIVOHXCSJS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.34, ALogP 1.47, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: UHIUSKATQDRPGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.35, ALogP 1.48, HBA 7, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): CCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC
InChIKey: RUWKCLVIGQOQMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.42, ALogP 3.78, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: CQJWMVQUXRHEJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.94, ALogP 3.17, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21
InChIKey: IQZYIASHIBNMCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.19, ALogP 3.62, HBA 4, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIKey: FEUSUMOGHXMVBM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.33, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: MNJKFLNMUDVQCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.39, ALogP 1.67, HBA 6, HBD 1, PSA 85.36, QED 0.91
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1ccc(C)cc1
InChIKey: FLBVHWGUBMYEBN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.87, ALogP 4.21, HBA 5, HBD 0, PSA 60.89, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: FRAZIQLTRDCUAT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.39, ALogP 2.8, HBA 8, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): O=C(O)CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIKey: DFHGBKJKGOWVKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.43, ALogP 1.37, HBA 5, HBD 1, PSA 62.54, QED 0.83
Compound (SMILES): CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(F)cc4)nnc12)CCCC3
InChIKey: SDYNFYNTTWMCKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 4.44, HBA 7, HBD 0, PSA 52.19, QED 0.46