lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1
InChIKey: LUQLVOHIPJSILH-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 446.57, ALogP 4.08, HBA 7, HBD 0, PSA 81.87, QED 0.54
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1
InChIKey: QFTHLLAVANLWMG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 4.37, HBA 7, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): COc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: QOKHKPQVXZPGFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CC(c1ccccc1)c1ccco1
InChIKey: CSDKRFMEFOJJRL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.36, ALogP 3.67, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): Oc1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: BFZJGFQSMYAJRC-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 286.31, ALogP 2.91, HBA 6, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): Fc1ccc(-c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1
InChIKey: ORCNVPYUFMDACI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.4, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): CC(=O)CSc1ncnc2c1oc1ccccc12
InChIKey: INEQFOBZBCLCQC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.3, ALogP 3.06, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): Brc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIKey: LVVAKSBUEOTAAX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.28, ALogP 4.85, HBA 6, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): Cc1sc(N=C(S)Nc2ccc(F)cc2)c(C(N)=O)c1C
InChIKey: JOOGTKXESXSLHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 3.63, HBA 3, HBD 3, PSA 67.48, QED 0.46
Compound (SMILES): CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12
InChIKey: JIFBZXPKPASYEE-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 394.45, ALogP 1.77, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCCC/C=C/C(NC(=O)c1cccs1)c1ccccc1
InChIKey: PHJXWQBWAIVLJQ-XYOKQWHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 299.44, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: HRQXJJWQYKYFHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.56, ALogP 2.91, HBA 6, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: PBEDSCNJJLEVCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1
InChIKey: HUBYVXIFXNYTLY-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 439.41, ALogP 3.56, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: MSZUIUNYYOLBDH-RGEXLXHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 4.75, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1)NCCSCc1c(F)cccc1Cl
InChIKey: RYSDFKZBJZMGFB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.87, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(C)c3)c2)cc1
InChIKey: YENUGHBNAPDZGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.42, ALogP 4.78, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(C)c([N+](=O)[O-])c(COC)c2c1N
InChIKey: XMTQLKAXMWZBIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.35, ALogP 2.42, HBA 8, HBD 1, PSA 117.58, QED 0.51
Compound (SMILES): Br.COc1ncnc2c1N=C1CC(C)(C)CC(NCCC(=O)O)=C1S2
InChIKey: FNUXFOGPULIBJR-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 348.43, ALogP 2.76, HBA 7, HBD 2, PSA 96.7, QED 0.79
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccccc2)o1
InChIKey: GBXQNRXVJPVKJY-UHFFFAOYSA-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 = 22472 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.23, ALogP 3.38, HBA 3, HBD 0, PSA 60.72, QED 0.73
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: ZKIZHBKUIJEGEO-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 297.41, ALogP 2.05, HBA 5, HBD 1, PSA 76.29, QED 0.92
Compound (SMILES): O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-]
InChIKey: LAYJKDMDHKHXFD-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.45, ALogP 4.33, HBA 2, HBD 0, PSA 20.95, QED 0.36
Compound (SMILES): Cc1ccc(C2(c3noc(CN4CCC(c5ccncc5)CC4)n3)CCCC2)cc1
InChIKey: RPSOYZFVEBMXDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.54, ALogP 5.01, HBA 5, HBD 0, PSA 55.05, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCC)cc2)nc1C
InChIKey: NKZKUVRIDUIGDC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.39, ALogP 3.77, HBA 6, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1
InChIKey: PJEMWRFCQLTPQB-CLFYSBASSA-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 417.47, ALogP 3.18, HBA 6, HBD 0, PSA 65.82, QED 0.61
Compound (SMILES): CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: JTZPGROTVOXVTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 3.1, HBA 4, HBD 1, PSA 65.54, QED 0.63
Compound (SMILES): CC(C)COc1ccc(C(=O)OCCN2CCOCC2)cc1.Cl
InChIKey: YQTIALAWWHXMSP-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 307.39, ALogP 2.21, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: LBSGYJJKMLHJLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.28, ALogP 2.32, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CCOC(=O)Cc1c(C)nc(-c2ccccc2)nc1O
InChIKey: RZPFHRZHWJQMTE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.3, ALogP 2.26, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CCCOC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CDIRCWPRCDNBHR-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 274.27, ALogP 3.07, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): COC(=O)c1sc2cnccc2c1N
InChIKey: VAAFWMASRDVMQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): Cc1cc(O)nc(Sc2c(O)nc3ccccc3c2-c2ccccc2)n1
InChIKey: NZDKEWPGFOWNAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.43, ALogP 4.56, HBA 6, HBD 2, PSA 79.13, QED 0.52
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)nc2c(c1O)CCCC2
InChIKey: KYWVTLXWGCGHHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 1.28, HBA 5, HBD 3, PSA 91.68, QED 0.78
Compound (SMILES): Cc1ccccc1Oc1ncnc2sccc12
InChIKey: UVLLVTZTKIDMKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 242.3, ALogP 3.79, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccncc1
InChIKey: CKSCQMZIXQMQRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.55, ALogP 5.14, HBA 6, HBD 1, PSA 92.62, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCN2CCOCC2)c1.Cl
InChIKey: FXVMNVFBGAGAGH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.49, ALogP 3.13, HBA 7, HBD 0, PSA 65.07, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: UZKHYFPSQMHMJX-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 393.53, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1
InChIKey: UXHPJTUAFYTVJZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1
InChIKey: SIWBAJCUIRFACZ-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 348.2, ALogP 3.86, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: YMHNFWOTIJSBPG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.44, ALogP 1.48, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): CNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: PDXZLMVSGGBMDK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.77, ALogP 3.11, HBA 6, HBD 2, PSA 67.66, QED 0.78
Compound (SMILES): Cc1cccc2nc3c(nc12)-c1ccccc1C3=O
InChIKey: GRMXZXPXUQERMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.27, ALogP 3.15, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): CC(C)Nc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIKey: LDQGPWQZZFXLKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.48, ALogP 5.26, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: BBXINHGZPHIQQU-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.92, ALogP 5.97, HBA 4, HBD 1, PSA 62.55, QED 0.39
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1cccc(C)c1)CC2
InChIKey: JWVIJFGABQNYIO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.39, ALogP 3.51, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)o1
InChIKey: ILABVOISJHMHBA-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 268.27, ALogP 3.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2
InChIKey: DKMFEWIELGMQPE-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 347.44, ALogP 4.43, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CCc1nnc(N2C(=N)SCC2=O)s1
InChIKey: FHGPDUQVFWQLFK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.3, ALogP 1.12, HBA 6, HBD 1, PSA 69.94, QED 0.82
Compound (SMILES): O=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: MTADAWJHMIIAAP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 363.25, ALogP 2.82, HBA 6, HBD 1, PSA 126.82, QED 0.64
Compound (SMILES): CCN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1
InChIKey: SJYQXSKDUDDADR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.52, ALogP 1.58, HBA 6, HBD 0, PSA 79.39, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2cccc(OC)c2)c1
InChIKey: JIJPNTHOODTIJK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.57, ALogP 5.2, HBA 6, HBD 0, PSA 85.38, QED 0.28
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: RKZSGFXYNPECBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.39, ALogP 4.15, HBA 5, HBD 3, PSA 106.49, QED 0.38
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C
InChIKey: UZUKXJCIKSLPSQ-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 353.88, ALogP 3.68, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CCn1c(C(=O)NC(C)c2ccc3c(c2)OCCO3)cc2sccc21
InChIKey: RCHFQHJGCPSAEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: LRYHATFXHAUZHM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): CN(C(=O)CSc1nnc(-c2[nH]nc3ccccc23)o1)c1ccccc1
InChIKey: UFBDZZMECZOQQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.42, ALogP 3.37, HBA 6, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIKey: RKKLNEKPOGDSRA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.92, ALogP 2.51, HBA 6, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): Cc1cc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIKey: FNRSUIFEGNFQMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.38, ALogP 1.77, HBA 6, HBD 2, PSA 106.66, QED 0.43
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccc2ccccc2c1
InChIKey: ZHGRSWTUEODVFP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.48, ALogP 0.85, HBA 9, HBD 2, PSA 114.61, QED 0.45
Compound (SMILES): O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SYVIAJASDSMLQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.53, ALogP 3.47, HBA 8, HBD 0, PSA 101.91, QED 0.37
Compound (SMILES): Cc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1
InChIKey: OLTIUHITCCOROY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.5, ALogP 5.03, HBA 5, HBD 1, PSA 66.88, QED 0.51
Compound (SMILES): CCc1ccc(-c2[nH]nc3nc(-c4cc(OC)ccc4OC)cc(C(=O)O)c23)cc1
InChIKey: KJHGLDSVKHQDMB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.44, ALogP 4.57, HBA 5, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: BYZYRFBQSQXOKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.36, ALogP 3.37, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): N=c1oc2ccc3ccccc3c2cc1C(N)=S
InChIKey: QLPSUFKUPWGVHY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.31, ALogP 2.7, HBA 3, HBD 2, PSA 63.01, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIKey: JBAHTOFBDDWQRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.86, ALogP 3.8, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIKey: CPZZDLSITZBBJF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 3.12, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OCC
InChIKey: SFCRMQXRMVJTNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.52, ALogP 4.43, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C
InChIKey: JKSPWZKIDUEJIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.59, ALogP 1.78, HBA 6, HBD 1, PSA 91.72, QED 0.65
Compound (SMILES): CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-HNNXBMFYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(CC)c1nc(C#N)nc(N(CC)CC)n1
InChIKey: HQUSCNPBGZVMTK-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 248.33, ALogP 1.44, HBA 6, HBD 0, PSA 68.94, QED 0.76
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: JWWBYBDTASTVNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MCTKRUAYZXTKJF-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 353.23, ALogP 4.75, HBA 4, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: UJFWIBGFQVTPRS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.47, ALogP 4.6, HBA 7, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): Cc1c([C@H]2[C@@H](CC#N)C2(C)C)c2ccccc2n1C
InChIKey: GWHQYOJSBYMNPX-CZUORRHYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.36, ALogP 4.14, HBA 2, HBD 0, PSA 28.72, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)NCc2ccco2)sc2c1CCCC2
InChIKey: BRTDBTWVPWWWOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 3.43, HBA 6, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2C)o1
InChIKey: WUYBEHBGEDTEFY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1
InChIKey: QJCYPOCYORLWHQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.91, ALogP 5.81, HBA 4, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N
InChIKey: MYIYXJGHGYOALD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.95, QED 0.7
Compound (SMILES): Cc1cccc2nc(CSc3nc4ccccc4o3)cn12
InChIKey: ZVDHPXUNUSZACG-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 295.37, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12
InChIKey: LGPZYJHDMLYRMZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.33, ALogP 2.64, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: UELJRAUILSLRDJ-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 540.58, ALogP 2.97, HBA 7, HBD 3, PSA 139.48, QED 0.23
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZUUJIFMBQUJNSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.44, ALogP 2.16, HBA 8, HBD 1, PSA 106.31, QED 0.54
Compound (SMILES): COC(CC(=O)NN=C(S)Nc1ccccc1)OC
InChIKey: COCNKVYDMBZSGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 1.42, HBA 4, HBD 3, PSA 71.95, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccccc1
InChIKey: DQOMSZWDRBKRND-QFIPXVFZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.5, ALogP 5.06, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1
InChIKey: QDYMHZHYDQJVLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.39, ALogP 3.97, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1
InChIKey: PNSGOMNGSBJFEK-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 353.27, ALogP 4.33, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 89960 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
InChIKey: LYUZYPKZQDYMEE-WDZFZDKYSA-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 386.4, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(c1cccs1)c1coc2ccc(O)cc12
InChIKey: WUVWVWAZLNEFCT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 244.27, ALogP 3.43, HBA 4, HBD 1, PSA 50.44, QED 0.7