lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N
InChIKey: XQCNSHRRDWZUFO-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 284.32, ALogP 3.47, HBA 4, HBD 1, PSA 78.53, QED 0.78
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)nc(C)n1
InChIKey: IDCIDPHVCNHINM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.48, ALogP 3.7, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1
InChIKey: REKOOITVYXVSAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.5, ALogP 2.34, HBA 8, HBD 1, PSA 106.15, QED 0.43
Compound (SMILES): CC(C)COC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: XBKIBOZZHTXWME-XDHOZWIPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.36
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: CQBZNNIXZKECFG-UNOMPAQXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.49, ALogP 2.81, HBA 9, HBD 2, PSA 142.32, QED 0.36
Compound (SMILES): COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: BDGQJSFESGZITR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.47, ALogP 3.53, HBA 6, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1ccc2c3c(c(SCC(=O)Nc4nonc4C)nc2c1)CCCC3
InChIKey: XJBPFAGCSWMUMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 3.84, HBA 6, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): COc1cnn(-c2ccc(C)cc2)c(=O)c1SCc1ccccc1
InChIKey: LSCZUUQFTXOEJU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.43, ALogP 3.84, HBA 5, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIKey: WYFZOUATTKSAMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 1.38, HBA 7, HBD 1, PSA 79.16, QED 0.56
Compound (SMILES): Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FJRKHRIOJGVGTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.61, ALogP 3.23, HBA 8, HBD 0, PSA 94.39, QED 0.46
Compound (SMILES): Brc1ccc(C2NCCS2)cc1
InChIKey: YHMUSIBVYIZADU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.16, ALogP 2.78, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1
InChIKey: VIUPGTYZTMXWQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.58, ALogP 3.54, HBA 11, HBD 2, PSA 106.13, QED 0.43
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccco2)CC1
InChIKey: FIUYFDWEBSADFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.33, ALogP 0.54, HBA 4, HBD 1, PSA 48.72, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC
InChIKey: LCVIWWHFWPQXPO-GDNBJRDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 2.95, HBA 8, HBD 1, PSA 89.99, QED 0.51
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CSRAHAZXZTUJTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.92, ALogP 2.79, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): Br.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Br)cc1
InChIKey: UKVGAERRUPMTDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.27, ALogP 3.48, HBA 5, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: KSGVQCLVXCCSCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: ZGBDOUWUMKSJJF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.56, ALogP 2.1, HBA 9, HBD 0, PSA 94.48, QED 0.43
Compound (SMILES): COC(=O)/C=C/CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1
InChIKey: GTIHJSDCSFRDLJ-DEAVOCJISA-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 369.41, ALogP 1.56, HBA 8, HBD 1, PSA 98.47, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNc1cc(OC)c(OC)cc1C
InChIKey: MVVUZVFLAPHVMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.39, ALogP 2.85, HBA 6, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): Cn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O
InChIKey: QDUKZEUXUCGCGE-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 284.29, ALogP 1.89, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1
InChIKey: YIYAKNSJAKSAPW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.78, ALogP 2.16, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: ZOFSDBUGBMYXCS-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 349.42, ALogP 4.32, HBA 5, HBD 1, PSA 78.92, QED 0.76
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCC(C)CC3)cc12
InChIKey: UKTGTHRVLPFQQU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.48, ALogP 4.14, HBA 4, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12
InChIKey: YDIYGUJBMHNODQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 4.51, HBA 6, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): CNc1cc(C)nc(-n2nc(C)cc2C)n1
InChIKey: GIAYWMGCMGIWGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.63, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): Cn1c2ccccc2c2nnc(NN)nc21
InChIKey: HIEGIMRDXIGOAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.23, ALogP 0.8, HBA 6, HBD 2, PSA 81.65, QED 0.46
Compound (SMILES): SC1=NCCOCCOCCOCCN=C(S)NCCOCCOCCOCCN1
InChIKey: NFJAHWOXOLMASB-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 468.64, ALogP -0.15, HBA 10, HBD 4, PSA 104.16, QED 0.36
Compound (SMILES): CCCn1c2ccccc2c2cc(C(=O)O)ccc21
InChIKey: PNXSWKKZPAEHNJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.3, ALogP 3.9, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1
InChIKey: ATNOWKHZXUTJKM-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.49, ALogP 2.75, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(F)cc2)no1
InChIKey: FTBLCRVTCRYUDO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.33, ALogP 3.42, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCc1ccc(N(CC)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc1
InChIKey: KBVABXBINLAQDB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.9, ALogP 5.61, HBA 2, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): Fc1ccc(-c2csc(S)n2)cc1
InChIKey: MWMWTZPSWBGHNI-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 211.29, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: JMIHJEGISAXHQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.38, ALogP 5.38, HBA 5, HBD 0, PSA 69.13, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: COLRSTOETLURIS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.89, ALogP 2.9, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3N)oc12
InChIKey: UFXOWFGDIBFWBI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.89, ALogP 4.82, HBA 8, HBD 2, PSA 108.2, QED 0.29
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCCC(=O)O)cc(C(=O)c4cc(OC)ccc4O)cn3c(=O)c2c1C
InChIKey: WBNVGVTYQBOUQG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 542.59, ALogP 3.91, HBA 11, HBD 2, PSA 144.5, QED 0.18
Compound (SMILES): CC(C)CCC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1.Cl
InChIKey: WGUPGAKYIGDEPU-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 448.45, ALogP 5.22, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CCc2nc3ccccc3s2)c(OC)c1
InChIKey: QIWUYSCMONWNAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.42, ALogP 3.88, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1
InChIKey: RYQUYVMTPFJEFL-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 391.38, ALogP 4.21, HBA 6, HBD 0, PSA 95.74, QED 0.25
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1F
InChIKey: GOKLUMFHHBABDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.55, ALogP 3.91, HBA 4, HBD 2, PSA 64.68, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3cc(=O)n(Cc4ccc(F)cc4)c(=O)[nH]3)CC2)cc1
InChIKey: WSNFMXGHQQIVTN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.45, ALogP 2.06, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)NC3CCCC3)ccc12
InChIKey: FABNZKTWAWUNJM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.36, ALogP 2.07, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): Oc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1
InChIKey: MRRGIZRPKUQDAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.4, ALogP 5.1, HBA 4, HBD 1, PSA 44.95, QED 0.7
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12
InChIKey: CQMKXRSRPTYYJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.34, ALogP 3.3, HBA 4, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)n1
InChIKey: ZXYULNRJXNYFIE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): CC(N)c1ccc(Cl)cc1Cl
InChIKey: OUVZHZAOWDHBOU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccs1
InChIKey: PEQWELNPJTYWAK-FNORWQNLSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(c1cc(Br)c(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UNPQSXMZLBAXOL-QPJJXVBHSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.23, ALogP 4.74, HBA 3, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2CC)cc1
InChIKey: ZWVAZLLSAFCBGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 3.58, HBA 5, HBD 1, PSA 90.06, QED 0.65
Compound (SMILES): CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1
InChIKey: VOOHISAXFJDCGE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.86, ALogP 3.27, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: MONVHZGSTTUKII-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 49756 nM (pChEMBL 4.302999973297119)
Descriptors: MW 454.9, ALogP 5.25, HBA 5, HBD 3, PSA 123.98, QED 0.36
Compound (SMILES): CN1C(=S)SC(C)(C)C1NO
InChIKey: JKZDTEJQHQLIEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 192.31, ALogP 1.03, HBA 4, HBD 2, PSA 35.5, QED 0.48
Compound (SMILES): Cc1nnsc1C(=O)NNc1ccc(C(C)C)cc1
InChIKey: UXEJQCINNVLPTQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.37, ALogP 2.73, HBA 5, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N
InChIKey: TZPMWECWAREQGV-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 337.4, ALogP 4.45, HBA 5, HBD 1, PSA 78.92, QED 0.77
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1c(F)cccc1F
InChIKey: ROIFFXPIWZMQPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 2.7, HBA 5, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): Cc1ccc(-c2cccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)o1
InChIKey: VAMWDEDFRKPIHI-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 337.38, ALogP 3.72, HBA 3, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccnc2)c1
InChIKey: FBVUFABWLQVUFJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 295.39, ALogP 4.17, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: BGQGWDONCSPOBR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.44, ALogP 3.97, HBA 4, HBD 2, PSA 67.69, QED 0.56
Compound (SMILES): c1ccc(CCc2ccccc2-c2nc(-c3ccccn3)no2)cc1
InChIKey: QEOUCCFXGFECGP-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 327.39, ALogP 4.58, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F
InChIKey: MBTSHNDRHMFHDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 2.03, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)nc1
InChIKey: NFMGIKAIUQPHEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.5, ALogP 2.98, HBA 5, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIKey: BTMWPCZAKUWSNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.4, ALogP 2.96, HBA 5, HBD 2, PSA 117.61, QED 0.54
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: MOWPYPBKSQCCLX-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 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1sc2nc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)nc(O)c2c1C
InChIKey: CKWIMWJSAGIEJR-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 497.65, ALogP 3.74, HBA 10, HBD 1, PSA 93.37, QED 0.3
Compound (SMILES): COCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1.CS(=O)(=O)O
InChIKey: LAABGZOCYCIFQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 535.9, ALogP 4.25, HBA 8, HBD 0, PSA 58.78, QED 0.44
Compound (SMILES): CC1(C)C2CCC1(C)C(NC1=NCCC1)C2.Cl
InChIKey: TZIWCYCQRHJIRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.36, ALogP 2.98, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)cc1
InChIKey: DSZZSTSEBGUYJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.49, ALogP 4.3, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: JZWOQPMXXCRWRI-UHFFFAOYSA-M
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 438.61, ALogP 4.92, HBA 4, HBD 0, PSA 47.25, QED 0.35
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCCC1
InChIKey: YCAPMTMZFIDYLR-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 321.38, ALogP 2.98, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2
InChIKey: SICXNSMPZHCBKB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.33, ALogP 3.17, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=S(=O)(c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Br)N1CCCCCC1
InChIKey: LJHAEQTVFPMQJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 541.27, ALogP 5.49, HBA 5, HBD 0, PSA 76.3, QED 0.44
Compound (SMILES): CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: KRXRGLBHTVKRKC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.47, ALogP 2.86, HBA 7, HBD 1, PSA 112.21, QED 0.67
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: WFNOBPWEFUYLAH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 35970 nM (pChEMBL 4.440000057220459)
Descriptors: MW 343.86, ALogP 3.27, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(F)cc1F
InChIKey: DNZWGAIJLVREQN-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 351.4, ALogP 4.47, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NCc1ccc(OC)c(C)c1OC.O=C(O)C(=O)O
InChIKey: CFCXBYDDKGUNMH-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  59480 nM (pChEMBL 4.22599983215332)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): O=C(O)CC(NCc1ccco1)C(=O)OCCc1ccccc1
InChIKey: MDBZPIOJVFHPOL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.34, ALogP 2, HBA 5, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): Cc1ccc2cc(CNCCc3ccccc3C)c(O)nc2c1
InChIKey: DWMSTYVLROMHGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.41, ALogP 3.89, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccccc1
InChIKey: QCTLKSZRCWZXDS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.49, ALogP 3.95, HBA 6, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1
InChIKey: PJIXSLVITKYKTC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.42, ALogP 4.82, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): S=C(NCc1ccccc1)NC1CCCc2ccccc21
InChIKey: QMPKYZMMCRCHNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.44, ALogP 3.73, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1
InChIKey: FCDUSFRVAAEUNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 406.46, ALogP 4.46, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: UUUTXIOPZZDHFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.57, ALogP 1.76, HBA 6, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3c(-c4ccccc4)noc3C)s2)cc1
InChIKey: AJSBWLJCIVIURM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.47, ALogP 4.35, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): CC1=NC(C#N)=C(C#N)NC(c2c(F)cccc2Cl)C1
InChIKey: JTHRQQGJOBUXAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.71, ALogP 3.23, HBA 4, HBD 1, PSA 71.97, QED 0.86
Compound (SMILES): CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: LAOOYPGNDSYPGB-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 412.43, ALogP 3.83, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C)C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GKRVAYJZEFZZFN-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 325.37, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)o1
InChIKey: KZPYDKMYCWKOMW-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 387.23, ALogP 3.95, HBA 4, HBD 1, PSA 64.36, QED 0.7