lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: QDKWQOVHUQNINE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.49, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F
InChIKey: JLBSSWRLMYEVNP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.31, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1
InChIKey: PVJRTNMYYNTHKA-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 288.4, ALogP 3.61, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): Cc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIKey: VROJWMAZCIQDLO-KNQAVFIVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.56, ALogP 5.87, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C
InChIKey: NTJBOVIYXIHTLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.35, ALogP 2.43, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: UOAKYFGDTSZLLF-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 440.94, ALogP 4, HBA 8, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1
InChIKey: VZSANIPPAPURMC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=C1c2ccccc2NC(c2cccnc2)N1c1ccccc1F
InChIKey: HYKSADLCCCMLKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.34, ALogP 3.99, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1
InChIKey: KCHZSQYIEAAJMH-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 329.36, ALogP 3.13, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1c(Cl)cccc1Cl
InChIKey: UUDMVIMMEVTSAD-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 364.26, ALogP 5.01, HBA 5, HBD 0, PSA 47.9, QED 0.61
Compound (SMILES): C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: BVULMRCHWRULCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.55, ALogP 3.15, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: DLBGQRKEMCQDNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.58, ALogP 4.59, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1
InChIKey: LCJYDHASPLGDGQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.63, HBA 5, HBD 1, PSA 81.34, QED 0.93
Compound (SMILES): c1coc(-c2nnc3sc(Cc4cccs4)nn23)c1
InChIKey: DWTFCMJFMPDUSU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.36, ALogP 3.1, HBA 7, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CUNCRXPZKUAVNS-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 433.34, ALogP 3.44, HBA 6, HBD 1, PSA 63.25, QED 0.61
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1
InChIKey: VAUBLYXERQZZSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 1.24, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccccc2NCc2ccco2)c2ccccc2N1
InChIKey: IDBQUAYMVJHVGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.41, ALogP 3.03, HBA 6, HBD 2, PSA 100.88, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: NPKYMJRCEPLCHZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1
InChIKey: LATPUUXSVWSLNK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3771 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.42, ALogP 4.76, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@@H](O)[C@H]1O[C@@H]1C2=O
InChIKey: RCTQINMBQHWRCE-IWSPIJDZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.17, ALogP -0.05, HBA 5, HBD 1, PSA 80.04, QED 0.6
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1
InChIKey: IOUZVTVUUHKKGA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 473.58, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c(O)nc2cc1C
InChIKey: XYAQBUOLRMRWQP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4770 nM (pChEMBL 5.321000099182129)
Descriptors: MW 435.91, ALogP 5.15, HBA 5, HBD 2, PSA 88.25, QED 0.45
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LJUQHZKZGDAFBC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.41, ALogP 3.62, HBA 8, HBD 0, PSA 93.69, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
InChIKey: CJJOUVXDKSMTCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.43, ALogP 4.04, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): Oc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GDVLXNQFILRYQG-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.39, ALogP 5.86, HBA 4, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCCCC2=O)cc1
InChIKey: RIOFNKUTYIVIJW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.38, ALogP 3.53, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2Cl)o1
InChIKey: JYDIDNMKIVGUQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.86, ALogP 5.3, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1.[Br-]
InChIKey: YGGQQQRTWSXTDA-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.87, ALogP 5.2, HBA 1, HBD 0, PSA 8.81, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: QLWPZZSDNGQLHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.49, ALogP 3.66, HBA 6, HBD 0, PSA 71.45, QED 0.5
Compound (SMILES): COc1cc(C(=S)N2CCC(C)CC2)ccc1O
InChIKey: IAROIMQWPVQUGD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 265.38, ALogP 2.81, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC
InChIKey: FPWPWYBWMYTWFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  588.73 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.45, ALogP 3.29, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: ZJKZHHPRIDEAQW-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 272.3, ALogP 1.95, HBA 4, HBD 2, PSA 77.49, QED 0.51
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3ccc(Br)cc3)ccc2o1
InChIKey: HEESUECCBGAOKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.18, ALogP 4.54, HBA 3, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: QPDPECOLLPELOP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.45, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
InChIKey: HAXBIWFMXWRORI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: RGDKGWDHSCWHIQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.44, ALogP 3.98, HBA 7, HBD 1, PSA 63.92, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIKey: VMPSOGVIMUYKTH-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.4, ALogP 4.67, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1
InChIKey: YPKUICDFIRFMSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 2.49, HBA 8, HBD 3, PSA 153.78, QED 0.39
Compound (SMILES): CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: JQUXVJHQRJLEFG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.49, ALogP 4.9, HBA 9, HBD 0, PSA 97.96, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)cc1
InChIKey: XNPOHCNDXFGPDS-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 417.87, ALogP 3.8, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1OCC
InChIKey: JITGLFMBEDAXOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.58, ALogP 3.04, HBA 9, HBD 2, PSA 130.41, QED 0.41
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1
InChIKey: KYQQIGBTXMEVGK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.4, ALogP 3.25, HBA 6, HBD 1, PSA 68.87, QED 0.59
Compound (SMILES): COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
InChIKey: OTPVLJJKRBOIJC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.51, ALogP 3.37, HBA 6, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3
InChIKey: MHKFSUVKILPXAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 3.3, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(C)(=O)=O)n2)cc1
InChIKey: JZJVKNNCAUWHIL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.7, HBA 5, HBD 0, PSA 80.05, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1
InChIKey: RFWNAIHPSFALJL-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)c(C)o2)cc1C(C)C
InChIKey: GXFOZKXZPYHAOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.34, ALogP 4.39, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: UFRRNLWCSJCKKE-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 400.55, ALogP 5.43, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: RPVVCIBJYQQAPR-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18300 nM (pChEMBL 4.73799991607666)
Descriptors: MW 354.45, ALogP 2.1, HBA 5, HBD 1, PSA 59.27, QED 0.74
Compound (SMILES): NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: QWQKOQFUSUKFQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 2.36, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIKey: OGEGHNXZKVBMSM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.43, ALogP 3.78, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1CC1CCCO1
InChIKey: AWFVCJJDTXVPDE-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.42, ALogP 2.77, HBA 5, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O
InChIKey: CVTWAQIJVCIWJM-UYRXBGFRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 467.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.53, QED 0.44
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1
InChIKey: DUUXXKZLGSTGFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 4.05, HBA 5, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC
InChIKey: BKQWXJSUJHAKKE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 2.24, HBA 6, HBD 1, PSA 91.14, QED 0.69
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: DLBZERVWAZGSGP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2[nH]nc(N)c2C#N)o1
InChIKey: HWPNKVCEOJFTPD-IZZDOVSWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.33, ALogP 3.4, HBA 7, HBD 2, PSA 158.56, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: JQRTXRBJUUTOGL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.29, ALogP 1.11, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CCCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: DGDNLMQVVKQJKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): COc1ccc(-c2c[nH]nc2N)c(OC)c1
InChIKey: WGLXODMFXVOPHS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 219.24, ALogP 1.68, HBA 4, HBD 2, PSA 73.16, QED 0.82
Compound (SMILES): Cc1nc(-c2cnn(-c3ccccc3)c2)c2cc(C)oc2n1
InChIKey: OQRFEKDTJZAPAO-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 290.33, ALogP 3.69, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1
InChIKey: ILGJPWRDSXWVFS-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 459.33, ALogP 4.77, HBA 7, HBD 0, PSA 74.76, QED 0.53
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1
InChIKey: DHQFJUBYZAXYDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.43, ALogP 2.29, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21
InChIKey: MJOGUFKKYIBIEN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.33, ALogP 4.31, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PADTZIJWSMJYJO-AUWJEWJLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): CCc1nnc2c3cnn(-c4ccccc4)c3ncn12
InChIKey: XONRNCRBGDQGQO-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 264.29, ALogP 2.03, HBA 6, HBD 0, PSA 60.9, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2cccs2)cc1)c1ccco1
InChIKey: XTSBKIGNGWXKSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.33, ALogP 3.81, HBA 5, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(Br)cc2)nc2ccccn12
InChIKey: NWNZKGSIQOTCLR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.[I-]
InChIKey: HNFUWWKMQCAIQA-UHFFFAOYSA-M
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.55, ALogP 6.76, HBA 4, HBD 0, PSA 64.84, QED 0.15
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1
InChIKey: ITWKHPSSGQHEOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 2.29, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): COc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1
InChIKey: RMWAOEBPTDQZEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.47, ALogP 2.6, HBA 6, HBD 2, PSA 104.11, QED 0.48
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1
InChIKey: YUORTNGXXABLQH-RIYZIHGNSA-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 361.2, ALogP 3.44, HBA 3, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: QPRAMEDGVAMCER-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 406.49, ALogP 3.02, HBA 5, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): Cc1ccc(C2C3=C(O)CCCC3=Nc3nc(S)nc(O)c32)cc1
InChIKey: VVNCPCPSSPVRCK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.42, ALogP 3.99, HBA 6, HBD 3, PSA 78.6, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIKey: YHPSHKNNYJGGHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.45, ALogP 3.1, HBA 7, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1
InChIKey: ODLZATUUFMMQHH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.55, ALogP 4.24, HBA 9, HBD 1, PSA 119.13, QED 0.27
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)c2ccccc21
InChIKey: PKURRBAVDJDYOF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.51, ALogP 2.74, HBA 8, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)s1
InChIKey: JOMYEBMOAAUPSM-YPKPFQOOSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  29700 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 464.57, ALogP 4.86, HBA 7, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2CCN(C)CC2)c1O
InChIKey: CTAJQLLXYYETDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.61, ALogP 4.49, HBA 7, HBD 1, PSA 74.74, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N1CC=C(c2ccccc2)CC1
InChIKey: SKWGQFBECBXINL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.36, ALogP 4.01, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc2cc1O
InChIKey: HRLXHPNUQCDUBH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 17488 nM (pChEMBL 4.760000228881836)
Descriptors: MW 438.9, ALogP 5.25, HBA 5, HBD 1, PSA 84.58, QED 0.31
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C3CCCCC3)CSC2=C1C#N
InChIKey: AQXJFHKCXZSEEY-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 433.58, ALogP 5.2, HBA 5, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): COc1ccccc1C1SCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: IANULKJFHGLGOX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.45, ALogP 4.15, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1
InChIKey: YHVSMYOXALZXSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.91, ALogP 2.69, HBA 8, HBD 0, PSA 98, QED 0.61
Compound (SMILES): CC1(C)Cc2nc3sc4c(O)ncnc4c3cc2CS1
InChIKey: MTBMJKLNIULINY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.41, ALogP 3.51, HBA 6, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: HFVJPKMIEIVTCZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9897 nM (pChEMBL 5)
Descriptors: MW 546.56, ALogP 3.37, HBA 8, HBD 1, PSA 106.25, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: ZHFZIHWBPKDXAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: XIXJFFXXLOPVMW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O
InChIKey: BYSNNXXAZZRVMN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.19, ALogP 2.04, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-HARLFGEKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1
InChIKey: NULNUEGGLRHZBP-NTEUORMPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.4, ALogP 4.22, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: IYQCXUQBJZSNKQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.32, ALogP 5.58, HBA 6, HBD 2, PSA 84.98, QED 0.42
Compound (SMILES): Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1
InChIKey: YHYBLEVOJLQXHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.4, ALogP 3.71, HBA 5, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIKey: KPWNDQHUBQRTNB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 566.71, ALogP 4.84, HBA 8, HBD 0, PSA 92.28, QED 0.27
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.53, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.25