lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(SC(Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: CTZRGBQIQAQJIM-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 352.48, ALogP 6, HBA 4, HBD 0, PSA 18.46, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CC(=O)n2c(nc3ccccc32)N1
InChIKey: MSQCLGRTDACFGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.77, ALogP 3.15, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C1CC1
InChIKey: JXIHJHXQVDFVFD-JYRVWZFOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.4, ALogP 2.47, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc2ncccn2n1
InChIKey: NGGJFOXGQDZMMN-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 311.39, ALogP 2.07, HBA 5, HBD 1, PSA 72.18, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: HMROJGVTVIAIQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.53, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1cccc(Cl)c1
InChIKey: UTCYFHPJTTXHSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.88, ALogP 3.71, HBA 6, HBD 2, PSA 66.38, QED 0.87
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: MOIBKAJHAYFOCT-SLEBQGDGSA-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 485.54, ALogP 5.67, HBA 8, HBD 1, PSA 99.08, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N
InChIKey: ROJNXRWXKXAUPJ-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 291.32, ALogP 0.56, HBA 8, HBD 1, PSA 115.96, QED 0.86
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIKey: ASOIDEQDJQHLPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.54, ALogP 1.18, HBA 6, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: YARTYELFOAVZLV-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 444.48, ALogP 3.68, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
InChIKey: KPLGXQHDRPSAES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.41, ALogP 6.4, HBA 4, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1NCc1cccnc1
InChIKey: LZMDSTSOPZETGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.73, ALogP 2.07, HBA 7, HBD 1, PSA 112.82, QED 0.33
Compound (SMILES): CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1
InChIKey: BDDNYDPRCCDQQJ-PBHICJAKSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 35084 nM (pChEMBL 4.460000038146973)
Descriptors: MW 310.31, ALogP 1.88, HBA 4, HBD 2, PSA 82.17, QED 0.79
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2C)c1O
InChIKey: AXUDSCZCBZMENI-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.54, ALogP 4.99, HBA 6, HBD 1, PSA 71.5, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn2C1c1ccc(F)cc1
InChIKey: VSBZNHADFKBURT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 543.62, ALogP 5.64, HBA 8, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIKey: PODYPTJZTUOVMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.51, ALogP 5.51, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C
InChIKey: VWDXGXUCNNHXQZ-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 461.52, ALogP 4.91, HBA 5, HBD 0, PSA 53.74, QED 0.43
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: OYZGFELHFZAUMO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.57, ALogP 4.11, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): ON=C(Nc1ccccc1Cl)c1ccccc1Cl
InChIKey: OERHYLCKDCINNT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.14, ALogP 4.24, HBA 2, HBD 2, PSA 44.62, QED 0.37
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: YBWPTOOFOSPZLI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 2.2, HBA 7, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(O)c(O)c(-c4ccc(C)cc4)nc3c2)cc1
InChIKey: SKXWAJCAKXURHC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.46, ALogP 4.86, HBA 4, HBD 3, PSA 82.45, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2c1
InChIKey: SYJRNPNZKCSVKM-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 431.54, ALogP 3.41, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CCc1ccc2[nH]c(O)c(N=Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: LSWUQVQKEXUPFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.43, ALogP 5.97, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: TUDXETPSLGROJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.41, ALogP 2.65, HBA 4, HBD 2, PSA 79.78, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1cccnc1N2
InChIKey: OIUJVUKXAYFBLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.25, ALogP 2.7, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1
InChIKey: WZSYAWORXMMYBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1
InChIKey: KVMLTMDGWJIVOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.56, ALogP 4.66, HBA 12, HBD 1, PSA 113.65, QED 0.32
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: ATEJGFGNAZEPEK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.49, ALogP 2.65, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cn2)cc1
InChIKey: GDIBCAWNENODRG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.41, ALogP 1.96, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: CPMUAWDJQQAPHB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 381.46, ALogP 2.96, HBA 5, HBD 2, PSA 76.12, QED 0.68
Compound (SMILES): Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1
InChIKey: HTJYHALJFVSQTD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.5, ALogP 4.87, HBA 9, HBD 0, PSA 82.52, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: FNDKZAFZEOXKPT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.38, ALogP 1.74, HBA 5, HBD 2, PSA 108.29, QED 0.76
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1
InChIKey: DHRAYIXXPBNDHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.59, ALogP 4.44, HBA 4, HBD 2, PSA 68.7, QED 0.69
Compound (SMILES): O=c1c2ccccc2c(=O)n(Cc2ccccc2)n1Cc1ccccc1
InChIKey: MYMBBQVSFMHQEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 3.26, HBA 4, HBD 0, PSA 44, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1
InChIKey: SASDCBJYMSBVNQ-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 407.48, ALogP 1.88, HBA 8, HBD 1, PSA 88.41, QED 0.67
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1
InChIKey: QLRVSADJZREDAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.35, ALogP 2.22, HBA 8, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): O=C(N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: QIXVBCQNTCFHEA-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 293.79, ALogP 3.01, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): S=C(Cc1cccnc1)N1CCOCC1
InChIKey: GTBVCLWBSABWPA-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 222.31, ALogP 1.28, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: USIHTTXTBGZRGF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1
InChIKey: AMSYFDFBIFZQBP-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 362.84, ALogP 4.53, HBA 6, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)N3CCCc4ccccc43)nnc12
InChIKey: SGQASDQAXZPMHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.49, ALogP 2.65, HBA 7, HBD 1, PSA 89.41, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1C
InChIKey: NFLUPSNKAPBGCJ-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 374.48, ALogP 4.72, HBA 2, HBD 1, PSA 53.17, QED 0.61
Compound (SMILES): Clc1ccc2nncn2n1
InChIKey: OUNXXBYNOUBNPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 154.56, ALogP 0.78, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc(CCNc2ncnc3sc(C)cc23)cc1OC.Cl
InChIKey: PYRMFONFWQTEGD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 3.67, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: OPSWFIMEUZGJNO-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 427.51, ALogP 2.08, HBA 9, HBD 1, PSA 104.73, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: LOQLRFNYEDDFPA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 3.59, HBA 6, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: HDMHXBLOPCWJEV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 2, PSA 78.6, QED 0.46
Compound (SMILES): CCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIKey: NODDDZXWVWZZRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.38, ALogP 4.1, HBA 5, HBD 0, PSA 60.96, QED 0.4
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1
InChIKey: KPBUVOHCNAGXHK-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 452.53, ALogP 4.01, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O
InChIKey: BJOBHHPXRPMEHK-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 551.09, ALogP 5.85, HBA 6, HBD 1, PSA 92.26, QED 0.24
Compound (SMILES): CCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: XEDLXQLEIVGXBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.34, ALogP 2, HBA 5, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: WTMHGSFINLFDLX-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 494.53, ALogP 3.18, HBA 10, HBD 2, PSA 118.65, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(F)c2)c(OC)c1
InChIKey: PXUAMDTZKXYDIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.29, ALogP 3.49, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: IOWHNNUEAIMNRP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2057.5 nM (pChEMBL 5.690000057220459)
Descriptors: MW 399.47, ALogP 1.89, HBA 5, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1OC
InChIKey: AQMKXMKIRCKYQJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): CCOCc1c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12
InChIKey: YLLGCAAKRDZXDM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.55, ALogP 4.86, HBA 7, HBD 1, PSA 82.4, QED 0.46
Compound (SMILES): Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3ccc(F)cc3)cc(=O)n12
InChIKey: CHMJWYRTDCYWGB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.45, ALogP 3.81, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc2ccccc2c1)c1ccccn1
InChIKey: JPQGUBYOGIXTQV-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 327.37, ALogP 2.47, HBA 5, HBD 2, PSA 92.14, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/NC(=O)OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIKey: VJCZLLRNPBIBHP-KCVRMOCOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.57, ALogP 2.78, HBA 7, HBD 3, PSA 128.53, QED 0.42
Compound (SMILES): COn1c(SCc2cccnc2)nc2ccccc2c1=O
InChIKey: ZNSQCCUWJYPCOB-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 299.36, ALogP 2.14, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc1CO2
InChIKey: PDYJZFVXIOCEEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.5, ALogP 4.72, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: PYKREWQERWJQFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 4.9, HBA 1, HBD 2, PSA 36.02, QED 0.81
Compound (SMILES): Cc1ccc2c3ncn(CCN4CCCCC4)c(O)c-3nc2c1
InChIKey: JFMFZUXCXRFWRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.04, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: PDGAWJNQZGKVOQ-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 331.42, ALogP 2.4, HBA 6, HBD 0, PSA 75.36, QED 0.84
Compound (SMILES): CCC1C(=O)NCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIKey: FUSSCZQVVQIIPW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2P(=O)(OC)OC)cc1OC
InChIKey: KOIKRHDWZIWHIU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.47, ALogP 4.14, HBA 10, HBD 1, PSA 110.51, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCOCC4)cc3nn1-2
InChIKey: NOXWXFLSEQRDGY-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 349.39, ALogP 2.7, HBA 5, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: GAFMHSPJZUBQDH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.42, ALogP 4.88, HBA 6, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2n1C
InChIKey: CVKRKMOEZUKTSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.49, ALogP 4.19, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1
InChIKey: IQKRPCXQIIDAJK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.75, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: DGZDRGZOHVSFCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 2.76, HBA 5, HBD 3, PSA 127.36, QED 0.45
Compound (SMILES): COc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1
InChIKey: QMOKNBPLCPRUGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 4.42, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: GYMQEEITYXFRKJ-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 454.35, ALogP 3.59, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCOCC1
InChIKey: DXIKPLIZDQJDKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 2.98, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1
InChIKey: UXPSCBKPRNMVSD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)NCCCc2ccco2)cs1
InChIKey: ONXYNPRAWSZCKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 1.35, HBA 5, HBD 2, PSA 102.4, QED 0.75
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1
InChIKey: VCKBPCVHHMGDQE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cc1ccc(OCCSc2ncccn2)c(C)c1
InChIKey: VBXWHUZALJAKGS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 260.36, ALogP 3.26, HBA 4, HBD 0, PSA 35.01, QED 0.47
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: IHGFRIBVAUJYLL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.41, ALogP 3.54, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1
InChIKey: GQISNNRJYQWRQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IABFDDNEPOYCSP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.35, ALogP 2.59, HBA 5, HBD 2, PSA 110.57, QED 0.53
Compound (SMILES): Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1
InChIKey: DDJCOXNORFPTGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.28, ALogP 2.9, HBA 4, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: BMKDJTFINDGSFY-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 475.57, ALogP 2.5, HBA 6, HBD 0, PSA 96.46, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1
InChIKey: PVELTAHFISDMMS-RVDMUPIBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.38, ALogP 4.45, HBA 6, HBD 1, PSA 101.14, QED 0.31