lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
InChIKey: RHVUWIIHNZIAMU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIKey: NFLUXWGKDFCODQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.58, ALogP 4.59, HBA 5, HBD 2, PSA 105.78, QED 0.72
Compound (SMILES): CC1CCCCN1C(S)=Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: QBTODUNLTRQZEK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.52, ALogP 3.91, HBA 4, HBD 1, PSA 50.49, QED 0.47
Compound (SMILES): Br.Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1Cl
InChIKey: JVDNJCGKHVJKGJ-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 342.02, ALogP 5.07, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccccc12
InChIKey: JVCPSZQKSNVHKC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 3.71, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: HCNFLMYHWULFFT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): c1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIKey: RYGAQRGPWLULQR-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 314.39, ALogP 3.49, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cl.O=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: OVYKSIFZKRLUFV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.5, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIKey: CJFDGMGNXVBYEQ-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 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIKey: JUFATMMTPVJXSU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc3c(c2)cc(C)n3C)c(C)c1
InChIKey: QXUCIIVALVRQND-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 337.49, ALogP 4.81, HBA 2, HBD 2, PSA 29.32, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1F
InChIKey: MCTPESOXPZCUJW-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 254.33, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LGWBYGSBDPFLKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511, ALogP 2.58, HBA 7, HBD 0, PSA 102.45, QED 0.45
Compound (SMILES): CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(C)c(-c2ccccc2)s1
InChIKey: IYYCBQMKULNQTQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.47, ALogP 2.53, HBA 6, HBD 1, PSA 91.73, QED 0.87
Compound (SMILES): COc1cc(N=C(S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl
InChIKey: IDQGBIVWYOAXPE-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 436.16, ALogP 5.8, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: DLZPUDJBGXLEHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.37, ALogP 1.35, HBA 10, HBD 0, PSA 129.69, QED 0.35
Compound (SMILES): COc1cc(CNn2c(C)nnc2S)cc(Cl)c1OCc1ccccc1
InChIKey: RJPGSFKBCXXZOD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.9, ALogP 3.86, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIKey: PQXLNJJWLNUZKP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.3, ALogP 4.89, HBA 6, HBD 0, PSA 46.32, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCc1ccc2[nH]c(C)cc2c1
InChIKey: IDVUAVCZAPAECY-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 351.52, ALogP 5.31, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1
InChIKey: YKNDVFPWZCPYNY-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 472.61, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)cc1
InChIKey: YTBXGOJFBKCNJF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.46, ALogP 4.91, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)nc2c(c1-c1ccco1)CCCC2
InChIKey: PRGLEKXIBJTALC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CCCO1
InChIKey: HQCNNFGNOKEUSI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.82, ALogP 3.5, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C(O)Cc1ccc2[nH]c3ccc(CC(=O)O)cc3c2c1
InChIKey: QSXRMOMHSAHKEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.28, ALogP 2.58, HBA 2, HBD 3, PSA 90.39, QED 0.69
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-KGENOOAVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1
InChIKey: PEKWLLJAECDNDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.03, ALogP 5.46, HBA 3, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1
InChIKey: DWJBIVQOEBBMFX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.92, ALogP 5.33, HBA 8, HBD 0, PSA 82.52, QED 0.33
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: YONXRUXHQVNHHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 218.26, ALogP 1.84, HBA 4, HBD 2, PSA 76.82, QED 0.82
Compound (SMILES): SC1=NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1
InChIKey: QIVZCLUERXKILL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.5, ALogP 4.45, HBA 4, HBD 2, PSA 42.85, QED 0.76
Compound (SMILES): COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: KZPWELGYZKUCBV-BUHFOSPRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 5.2, HBA 5, HBD 1, PSA 60.7, QED 0.47
Compound (SMILES): Nc1ccc(N2CCCCC2)c2nonc12
InChIKey: LTNPOSGMLWWFOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.26, ALogP 1.8, HBA 5, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1
InChIKey: BCBLXSKQLIKFBM-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 338.29, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C1/C(=C/c2cccs2)CCC1C1CCCC1
InChIKey: WUXNVBAJRVBEKG-ZRDIBKRKSA-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 246.38, ALogP 4.3, HBA 2, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1sccc1C
InChIKey: BFRCJFXALGSASK-LGMDPLHJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.45, ALogP 4.26, HBA 6, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: AEQYVHYCWKXLME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 3.9, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIKey: OOGGYCGJQCQIRD-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4.24, HBA 5, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1nn2cc(-c3ccc(N)cc3)nc2s1
InChIKey: ZGDQAQZRJZDYMQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 230.3, ALogP 2.35, HBA 5, HBD 1, PSA 56.21, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1
InChIKey: QOTCMCFYPGXNGB-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 292.4, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: CPFKQOVGMQLDDC-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 256.35, ALogP 2.93, HBA 3, HBD 0, PSA 17.4, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3OCC2c2ccccc2)cc1
InChIKey: RCNNXXRUYIDGGD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.45, ALogP 4.02, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QHUZYYMRLOAKCM-ACCUITESSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 4.22, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)NC(=O)NCc2ccco2)nc(C)c1C
InChIKey: MSIZRXSQYIXZDY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.4, ALogP 2.11, HBA 6, HBD 2, PSA 97.12, QED 0.64
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(=O)C(C)C)c(O)nc2c1
InChIKey: ZOBMZRAZPNMZIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.9
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1
InChIKey: GAXROBSXRLTXHQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 525.86, ALogP 6.32, HBA 5, HBD 1, PSA 69.29, QED 0.17
Compound (SMILES): CCCOc1ccc(Cl)cc1CNc1ccccc1
InChIKey: UTXMVKNDYAJORK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.78, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILNFEUPFQANRKC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 350.75, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): O=C1CCCN1CCCn1cnc2c3cc(F)ccc3nc-2c1O
InChIKey: CBLNUTXQOXCSIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.35, ALogP 2.39, HBA 5, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O
InChIKey: CZHFZTNMDDBJRB-NTMALXAHSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 1.31, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1
InChIKey: ZGXDDPNRYRYWEP-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 309.37, ALogP 4.31, HBA 5, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)N2CCNC2=C1C(=O)Nc1ccccc1
InChIKey: XBYBEPHKLYLOKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.84, ALogP 3.11, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1
InChIKey: CFIOKJRTLCPCJD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.43, ALogP 2.53, HBA 7, HBD 1, PSA 73.85, QED 0.59
Compound (SMILES): O=C(COC(=O)c1cccs1)NCc1ccco1
InChIKey: HXXUTLRAKUAOMR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 85114 nM (pChEMBL 4.070000171661377)
Descriptors: MW 265.29, ALogP 1.81, HBA 5, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)nc21
InChIKey: SNCBZXLZIAPUMY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.51, ALogP 3.02, HBA 7, HBD 2, PSA 120.66, QED 0.47
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1
InChIKey: GRLUYGNSDYOPBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.21, ALogP 4.33, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): Fc1ccc(-n2c(S)nnc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: IGZOLLJZGUWMHI-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 349.77, ALogP 3.74, HBA 6, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1
InChIKey: FEBXEGNCJHKBCF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.9, ALogP 4.95, HBA 4, HBD 3, PSA 83.37, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC
InChIKey: GJMWDMYMRHPCED-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 357.45, ALogP 3.62, HBA 5, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccs3)c(CC(=O)O)s2)cc1OC
InChIKey: IVHOVMBWKSZIPZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.47, ALogP 4.57, HBA 6, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=S
InChIKey: KAGXTMXUYJWFPB-UXBLZVDNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 1.75, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UFEUBMGMDIHOCU-UFYCRDLUSA-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 684.51, ALogP 0.94, HBA 9, HBD 6, PSA 219.78, QED 0.1
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1
InChIKey: ROGZUXWCQAZKGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.03, ALogP 4.47, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(C)o3)o2)c1
InChIKey: MTSDFVXCAXXBNS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): COc1c(C)oc2cc(O)ccc2c1=O
InChIKey: IYOPWTWKHWCRRZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1ccccc1Cl
InChIKey: DRQPRDPGSQDAMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.7, ALogP 3.86, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CN1C(=O)C(=N)c2c3ccccc3c(O)c3c(Br)ccc1c23
InChIKey: CTKYVOOOLVPRSI-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 355.19, ALogP 3.81, HBA 3, HBD 2, PSA 64.39, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1O
InChIKey: CSRPVUUISQIDMM-ONEGZZNKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.79, ALogP 4.02, HBA 5, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)nc1O
InChIKey: NOTFTKLMDWLARL-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 345.42, ALogP 2.67, HBA 6, HBD 3, PSA 95.34, QED 0.57
Compound (SMILES): Cc1cc(-c2nnc(S)o2)c(C)n1-c1ccccc1
InChIKey: PSCIDMGTDHMMNZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.35, ALogP 3.43, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CC(C)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)C(=O)CCl
InChIKey: NCFQQSCEJZFFBI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.19, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): c1ccc(-c2oc3ncnc(N4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: ICENNOJRQXBSNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.54
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GBSKPTZPLQAXKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1
InChIKey: RQLWHPCVXOEZJW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.57, ALogP 4.31, HBA 5, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1
InChIKey: AUCSFFLGBVKTPS-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 274.28, ALogP 1.47, HBA 5, HBD 1, PSA 92.33, QED 0.84
Compound (SMILES): Cc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: VAORNMWYMRWFNM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.29, ALogP 3.87, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(Cc2n[nH]c(S)n2)cc1Br
InChIKey: FVIRVYXIDZFZJG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.18, ALogP 2.46, HBA 4, HBD 2, PSA 50.8, QED 0.86
Compound (SMILES): CCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: QLDVPLZWFRDXQZ-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 414.58, ALogP 4.11, HBA 7, HBD 1, PSA 71.37, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1
InChIKey: ZALLDRRFUZHREO-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 321.83, ALogP 4.02, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S
InChIKey: SBXLJMZGFABDDD-ZRDIBKRKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.4, ALogP 0.93, HBA 6, HBD 1, PSA 75.02, QED 0.38
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc2c1CCC2
InChIKey: FZCGHOPQGIPSSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.48, ALogP 2.34, HBA 9, HBD 2, PSA 114.3, QED 0.57
Compound (SMILES): COCCCN(C(S)=Nc1cc(Cl)cc(Cl)c1)C(C)c1ccccn1
InChIKey: RTIANQTZDMRLOC-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 398.36, ALogP 5.41, HBA 3, HBD 1, PSA 37.72, QED 0.29
Compound (SMILES): CCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIKey: LTVPQSRKMMHICW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 2.92, HBA 6, HBD 1, PSA 101.78, QED 0.6
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCCc2ccccc21
InChIKey: XHLGHJKZQFLZGK-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 354.5, ALogP 4.58, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: SJBOTKYNYQIHDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 3.95, HBA 8, HBD 2, PSA 114.02, QED 0.45
Compound (SMILES): CCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: WBGGXSFEZDUWQY-BQYQJAHWSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.53, ALogP 3, HBA 8, HBD 1, PSA 101.68, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1
InChIKey: BFUNAACPLXFELQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.54, ALogP 5.28, HBA 7, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): O=C(CC(Nc1ccccc1)C(=O)O)c1ccccc1
InChIKey: YYAFDCGSVCYUOR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.3, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCCCC(=O)NNC=C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIKey: SAZVRECYJBMLHC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.42, ALogP 0.68, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: VHPMEBGRZGDGGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: HCVKEOMJMKJSJH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.52, ALogP 4.18, HBA 4, HBD 2, PSA 64.92, QED 0.78
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: OELBZQOZNAUVLO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCC(C)C)n2n1
InChIKey: JTJQYXUPXWBATE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.46, ALogP 1.97, HBA 7, HBD 3, PSA 113.31, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1
InChIKey: QZUSBOXKBMDUQQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.27, ALogP 3.36, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIKey: KBUWQTXWKZZXJA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.57, ALogP 4.19, HBA 6, HBD 1, PSA 82.61, QED 0.56