lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)CCn1c(=O)oc2ccccc21
InChIKey: ZLWDXUSNFHUWCL-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 264.28, ALogP 0.75, HBA 5, HBD 1, PSA 73.47, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)N3CCc4ccccc43)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIKey: VVMCNXHFQHXTNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.56, ALogP 2.68, HBA 8, HBD 0, PSA 90.09, QED 0.33
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)SC1Cc1cc(Cl)ccc1Cl
InChIKey: FKAPFMWPJIJLTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: KFWFLRIXNKYVRH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.32, ALogP 3.42, HBA 3, HBD 1, PSA 59.31, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccccc4F)o3)cc2[nH]1
InChIKey: YLWAWHGTITYCQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.33, ALogP 3.87, HBA 3, HBD 3, PSA 73.82, QED 0.53
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCC4
InChIKey: JPZQMSPKAGQYPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.28, ALogP 3.64, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccn1
InChIKey: JAWHZFVXFNJXIK-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): COc1cc2nc(O)nc(O)c2cc1OC
InChIKey: KWNQIIMVPSMYEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.2, ALogP 1.06, HBA 6, HBD 2, PSA 84.7, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)c1
InChIKey: GRJGGPXTVREEGV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.87, ALogP 4.66, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1
InChIKey: VQCLLSYWCJVKIQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 477.54, ALogP 0.53, HBA 7, HBD 2, PSA 123.27, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)cc1
InChIKey: CUJWAWLKECJZHX-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 382.51, ALogP 6.12, HBA 2, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): CCCCCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MFKJFPPAYPUYDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.42, ALogP 1.55, HBA 8, HBD 1, PSA 98.46, QED 0.54
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: XYQLFPYNYPWHTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.22, ALogP 2.17, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: IRQVBIRRLBCVGC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 3.39, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIKey: IDOMJIOORUVCPK-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 279.32, ALogP 1.97, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCCC(c2ccccc2)c2ccccc2)C1=O
InChIKey: GCSCUFNGHOCFPT-HEHNFIMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.48, ALogP 3.34, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: WYSHKUBHJMZHDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.7, ALogP 1.67, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): Cc1ccc(C)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: IKQVAUNKTTZZLB-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 386.41, ALogP 4.72, HBA 7, HBD 1, PSA 110.78, QED 0.56
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1
InChIKey: HBOZISRGRCAFBA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 554.05, ALogP 4.7, HBA 6, HBD 2, PSA 96.33, QED 0.36
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: AOCGXOJWCCDQKN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.32, ALogP 2.06, HBA 6, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)CCCc2ccccc2)cc1
InChIKey: GLPRBOXOLNQCGC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.37, ALogP 3.39, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: NKGXTAPQUUOJCZ-UXBLZVDNSA-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 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC
InChIKey: KFWUQCRRYHKJHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.5, ALogP 1.4, HBA 8, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)c(C)c1
InChIKey: MYZABUGXEZLSKN-YVMONPNESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.51, ALogP 4.62, HBA 6, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FPFREHCGHNEBHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.41, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): C/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: QFQDVPDYWJLTOQ-AATRIKPKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.47, ALogP 3.71, HBA 5, HBD 0, PSA 57.23, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2OC)c1
InChIKey: HYVJMYTWTCPJCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.36, ALogP 2.29, HBA 7, HBD 1, PSA 100.16, QED 0.74
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: GVTZMKNKMGOFHE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.2, ALogP 3.2, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): CCCCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O
InChIKey: CLDQJGVTTXGLSY-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 330.41, ALogP 2.03, HBA 6, HBD 1, PSA 76.35, QED 0.93
Compound (SMILES): CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(F)cc1
InChIKey: FAHGSYHYYHTIGB-ONNFQVAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.35, ALogP 3.78, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): Cc1cnc(SCCc2ccncc2)nc1C.Cl
InChIKey: NPKPBTRZIKWFOP-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 245.35, ALogP 2.82, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): CCOc1ccc(N=Nc2cc(C(C)C)ccc2O)cc1
InChIKey: RRJIYLPMVLTWJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 5.33, HBA 4, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: XIFNSOKNOGGMRI-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 461.5, ALogP 0.24, HBA 7, HBD 2, PSA 123.27, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ODWYCSNXCTXGLE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.45, ALogP 3.42, HBA 8, HBD 0, PSA 133.12, QED 0.24
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1
InChIKey: BJHMVTVOHPTBCJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.51, ALogP 5.25, HBA 3, HBD 1, PSA 43.26, QED 0.48
Compound (SMILES): CCOCCC(=O)Nc1cc(Cl)ccc1OC
InChIKey: NNYLTQZUASGJAP-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.72, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: SBKJWGWXFWYUEX-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 453.54, ALogP 2.4, HBA 6, HBD 0, PSA 71.55, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCN(C2CCCCC2)C2CCCC2)c1
InChIKey: IKSNBLHWXFXEOA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.61, ALogP 5.58, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3nnnn3-c3ccc(O)cc3)c1)OCOC2
InChIKey: RIIFYGITVCPOFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.38, ALogP 2.43, HBA 10, HBD 1, PSA 125.43, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: JFSFSIGSOADOOS-SNAWJCMRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 356.29, ALogP 2.64, HBA 5, HBD 3, PSA 146.84, QED 0.41
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: UKZQVFRIBIZDOX-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 360.43, ALogP 3.17, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): NC(=O)CCCCC1CCSS1
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
Target: TAR DNA-binding protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13148
Assay: Inhibition of TDP-43 (unknown origin) binding to RNA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.35, ALogP 2.19, HBA 3, HBD 1, PSA 43.09, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC
InChIKey: AEKGQMQAJSKLIX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 5.16, HBA 5, HBD 1, PSA 52.49, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: QZEAWSURVMIONQ-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 439.97, ALogP 3.28, HBA 5, HBD 1, PSA 82.71, QED 0.72
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: RYPLMKSZYHCYOY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.72, ALogP 5.1, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WQNVBEYGWAEVOI-ARROIKNCSA-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 663.67, ALogP 5.84, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): O=C(OCc1c(Cl)cccc1Cl)c1cnccn1
InChIKey: SVSVULHGBBNEJB-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 283.11, ALogP 3.14, HBA 4, HBD 0, PSA 52.08, QED 0.81
Compound (SMILES): Fc1ccc(-c2noc3ncnc(NCC4CCN(Cc5ccc(Cl)cc5)CC4)c23)cc1
InChIKey: FRGXTAWUPDUAJJ-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 451.93, ALogP 5.4, HBA 6, HBD 1, PSA 67.08, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1
InChIKey: LTBCNLYSGCIOEB-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 382.51, ALogP 3.86, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccncc3)n2CCC)c(=O)[nH]c1=O
InChIKey: UBNHHVAWBCDFSA-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 516.63, ALogP 1.75, HBA 11, HBD 2, PSA 154.02, QED 0.32
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: IEZXLCALFMZFLW-GXDHUFHOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.36, ALogP 0.79, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cc1c(N(C)S(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: WNSADOBEMSJIHN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 519.02, ALogP 2.87, HBA 7, HBD 1, PSA 102.64, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: HQMXVEISGVMDCV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12
InChIKey: VRXSFHGDPQHWSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.73, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1
InChIKey: XPHNFZOWVHDZHI-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 382.46, ALogP 3.63, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: DTVLSTHCUGZBPQ-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 293.37, ALogP 3.74, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)no1
InChIKey: PRXIQWQEYBOFDU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.22, ALogP 4.73, HBA 6, HBD 1, PSA 85.32, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: JGFBHBHXLJQMOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc32)cc1
InChIKey: NMDRMGKJEOHSGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 2.93, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CN1CCC(OC(=O)c2cccc(Br)c2)CC1.Cl
InChIKey: MJKHQFMQKCAKKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1
InChIKey: RLHFMUXHJRSKBN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 4.09, HBA 3, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc(Br)cc1
InChIKey: XLJVMOGGRGFCQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.24, ALogP 3.95, HBA 4, HBD 2, PSA 74.58, QED 0.68
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccc(C#N)cc3)nc2c1
InChIKey: DSMKNTXHXCZVJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 115.71, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)N(C(C)C)c2ccccc21
InChIKey: DKYLTOKWBBWLJB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.43, ALogP 2.75, HBA 5, HBD 2, PSA 84.38, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)NC
InChIKey: FFKLGBLHMSZUJD-NTCAYCPXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 1.01, HBA 8, HBD 2, PSA 123.52, QED 0.51
Compound (SMILES): CC(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)O)c1O
InChIKey: VXQRMZUAGMMNPX-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 292.29, ALogP 1.66, HBA 4, HBD 3, PSA 106.94, QED 0.79
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3sccc3C)c2C(=O)Nc2cc(Cl)ccc2OC)C1
InChIKey: DHHYVFDKRCXYKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 520.08, ALogP 6.16, HBA 7, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1
InChIKey: XJNDRKLGVYNCHK-FDDCHVKYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.5, ALogP 3.38, HBA 5, HBD 3, PSA 96.47, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2c(C)n(-c3ccc(N(C)C)cc3)c(C)c2cc(C(=O)OCC)c1=O
InChIKey: GOWCTJWMWGZJMC-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 436.51, ALogP 4.03, HBA 7, HBD 0, PSA 77.84, QED 0.54
Compound (SMILES): CC(C)NC[C@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): CCOc1ccc(C=C2SC(=O)N(CCN)C2=O)cc1
InChIKey: NBJOUCGADPALIB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.36, ALogP 2.08, HBA 5, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: BGJFCMRHUGYLKP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.34, ALogP 1.19, HBA 4, HBD 4, PSA 98.66, QED 0.6
Compound (SMILES): COc1cc2nc(O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC.Cl
InChIKey: XKOWIJCMQWQRQY-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 389.45, ALogP 2.27, HBA 7, HBD 3, PSA 104.15, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2C)CC1
InChIKey: FXAJSHDXESCPDD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.53, ALogP 3.16, HBA 7, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCc3ccccc3C1)CCO2
InChIKey: RUPROADBJAYKAN-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 364.45, ALogP 3.09, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(OC)c1OC
InChIKey: TWSVURCWPHWPRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.36, ALogP 2.64, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(CC(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)coc2c1
InChIKey: XPTHYMOUYMQARU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.9, ALogP 6.07, HBA 3, HBD 0, PSA 46.59, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCCCCC1
InChIKey: MDSQYPIECGFRON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.21, ALogP 3.39, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21
InChIKey: LWQLDLBVTYCLQT-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 491.27, ALogP 5.36, HBA 5, HBD 0, PSA 63.64, QED 0.38
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1
InChIKey: FJFNWBHFSODNJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.37, ALogP 3.71, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)nc2s1
InChIKey: HVYQDIPWDUTSFV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 478.53, ALogP 3.48, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1OC
InChIKey: PJBFGZKFTUEGEH-HMMYKYKNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 2.88, HBA 6, HBD 2, PSA 94.48, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: RKANUJXSWRLJQI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.49, ALogP 6.01, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: XMLGMSTVZJHLPN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.56, ALogP 4.53, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CC(=O)C(=Cc1ccc(O)cc1)C(C)=O
InChIKey: GJUCUNOUBFJRNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.22, ALogP 1.95, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NNC(=O)C(N)=O
InChIKey: JFCSHXMHEAGXLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP -0.54, HBA 5, HBD 4, PSA 133.96, QED 0.19
Compound (SMILES): CCc1ccccc1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: LSZJWKJIZILMBQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.61, ALogP 4.17, HBA 7, HBD 2, PSA 108.85, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
InChIKey: XSUNHXBHUIAZQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.53, ALogP 4.28, HBA 5, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIKey: UYKREHOKELZSPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 261.28, ALogP 0.24, HBA 3, HBD 4, PSA 108.21, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1ccncc1
InChIKey: LWJRYBSFWDDVDM-JLHYYAGUSA-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 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 75.01, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIKey: SSGKLQOIMFNACR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 1.85, HBA 6, HBD 1, PSA 82.45, QED 0.68