lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: BVWSIVYSVVWEKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.63, ALogP 4.82, HBA 6, HBD 1, PSA 48.41, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(c2ccccc2O)CC1
InChIKey: VCJKVWSLHWVIRM-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 405.48, ALogP 4.22, HBA 6, HBD 1, PSA 69.81, QED 0.55
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JVPKVEYRQGOPSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.46, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): O=C(c1ccccc1F)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: QNTKXDMLFSMERD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.36, ALogP 5.2, HBA 2, HBD 0, PSA 22, QED 0.47
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)c1
InChIKey: FDQCFFYFJWQIFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1
InChIKey: VIVKJJABCCIWRK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.39, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: MVDRMKBFPQALTL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1
InChIKey: CJDWLSPYPPAPQZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.81, ALogP 4.05, HBA 3, HBD 0, PSA 36.69, QED 0.71
Compound (SMILES): S=C(NCc1ccco1)Nc1ccccc1
InChIKey: RJZAQQXEFJDQTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.31, ALogP 2.77, HBA 2, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C
InChIKey: MFGJTANABRPVDF-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 3.69, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccccc2)cc(Cl)c(O)c1C
InChIKey: LEILQUVZVYXNRY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1ccco1)C(C)c1cccs1
InChIKey: XXCYHOFYRSMLJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.96, ALogP 6.48, HBA 3, HBD 1, PSA 28.74, QED 0.31
Compound (SMILES): C/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ADZXDZYHEJHPIL-JQIJEIRASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 0.46, HBA 6, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): O=C(NCCSc1ccccc1)c1cccnc1
InChIKey: OIQNKIBKSXWBGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.35, ALogP 2.6, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: NHNMZQHTNADREN-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 400.46, ALogP 2.71, HBA 6, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1
InChIKey: CMKPYSJPUPDMPO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.46, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)o1
InChIKey: BVIUIGDQOJXSIT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3O)ccc21
InChIKey: WSYGBZKFYNPOSI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.81, ALogP 2.04, HBA 6, HBD 2, PSA 93.33, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: LHRMYXWTZQESGZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.41, ALogP 4.35, HBA 6, HBD 1, PSA 57.02, QED 0.56
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)N1CCOCC1
InChIKey: RTUFHBLRPQSAOA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.72, ALogP 2.72, HBA 4, HBD 0, PSA 51.66, QED 0.81
Compound (SMILES): Cc1nc(NCCO)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIKey: NWGRGOFAHMHRQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 2.55, HBA 7, HBD 2, PSA 79.1, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIKey: UDCBVEFQXIQEFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.37, ALogP 3.48, HBA 6, HBD 0, PSA 61.31, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: GMBNMUMCMVZYBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.34, ALogP 4.9, HBA 6, HBD 0, PSA 61.31, QED 0.29
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ONZPYDSZBNUZDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.44, ALogP 3.53, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: HSFIJDNIFROEOJ-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 533.05, ALogP 6.06, HBA 5, HBD 2, PSA 100.52, QED 0.33
Compound (SMILES): COCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: NJCHHAAQUNWEBX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 349.84, ALogP 3.33, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])C(=O)NCc1ccccc1
InChIKey: FNWRTFAVXNMUGW-ANKJDYFYSA-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14706 nM (pChEMBL 4.829999923706055)
Descriptors: MW 333.35, ALogP 3.37, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1
InChIKey: RCHDUNHJPYZTRM-HSZRJFAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.48, ALogP 5.89, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1
InChIKey: LBIOJASITSLUJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.33, ALogP 2.69, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: ONVIOWSQORBNIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.87, ALogP 4.57, HBA 4, HBD 0, PSA 45.92, QED 0.65
Compound (SMILES): Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: QTFUMERTTWGUSZ-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 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.22, ALogP 2.45, HBA 6, HBD 1, PSA 86.24, QED 0.73
Compound (SMILES): CCC1=NN(C(=O)c2ccccc2O)C(O)(c2ccccc2)C1
InChIKey: ICLVDQPERCVAHV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 2.85, HBA 4, HBD 2, PSA 73.13, QED 0.92
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: MUCPYMKCPVNPAP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 3324 nM (pChEMBL 5.478000164031982)
Descriptors: MW 254.29, ALogP 3.53, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1
InChIKey: BPXXZHVSAQGMTQ-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 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIKey: DZNUGTAORJCSFT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.47, ALogP 3.72, HBA 6, HBD 1, PSA 85.46, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)c(Br)c3C)cc12
InChIKey: XEQJRUTUGNXBIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.36, ALogP 3.68, HBA 7, HBD 1, PSA 78.51, QED 0.54
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1
InChIKey: ITNSGLCHRFJDOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.42, ALogP 2.78, HBA 6, HBD 3, PSA 106.12, QED 0.65
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2
InChIKey: AMTJCNRDHQNAFD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.48, ALogP 1.94, HBA 7, HBD 2, PSA 110.85, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1
InChIKey: PIITVCCJJWAOHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.56, ALogP 5.49, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: UCLYYKBUUUEVLT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 460.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.37, ALogP 3.61, HBA 3, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: XENFWNBCMOGXIR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.4, ALogP 2.65, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1Cl
InChIKey: FMOHXOTYTNYYBF-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 261.71, ALogP 3.36, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)SC1=S
InChIKey: WZGLGUGTQWIPDE-LDADJPATSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.94, ALogP 5.63, HBA 5, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(-n3cccc3)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JUTMFDHUEMZEDR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.54, ALogP 3.15, HBA 6, HBD 1, PSA 89.87, QED 0.59
Compound (SMILES): CCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1
InChIKey: FEQFXWHNDZIOAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.36, ALogP 3.21, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): C#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: ILAXHDXLMGKCCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.84, ALogP 4.6, HBA 3, HBD 0, PSA 25.78, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)NNC(=O)c1ccc(Br)cc1
InChIKey: XNKOAJASJIXOFH-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 538.43, ALogP 4.01, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(c1ccc(F)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
InChIKey: ZWTYGWRHBCIRRE-TVNXZVQQSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.56, ALogP 5.81, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: QUZRSLHMKWVGIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.31, ALogP 2.99, HBA 6, HBD 0, PSA 84.51, QED 0.51
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1)/C(Cl)=C/c1ccccc1
InChIKey: PADSEXCZNDPRGR-UVTDQMKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.71, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: KSACWQKQWKGSAM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 375.52, ALogP 4.08, HBA 4, HBD 1, PSA 41.29, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): c1ccc(CCSc2[nH]cnc3ncnc2-3)cc1
InChIKey: VCGOEBQQKCPKEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.33, ALogP 2.64, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O
InChIKey: UGJXGXHCFINGJO-HKOYGPOVSA-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 475.55, ALogP 4.11, HBA 6, HBD 1, PSA 90.5, QED 0.22
Compound (SMILES): C=CCn1c(P(=O)(O)c2ccccc2)nc2ccccc21
InChIKey: YFQSDCWRPWUCRR-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.28, ALogP 2.44, HBA 3, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nc(O)c3sccc3n2)CC1
InChIKey: DYXNRVWOZOEIAV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.9, ALogP 3.68, HBA 6, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(=O)NC2CCCCC2)N1
InChIKey: HFYFOPHUNONTAS-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 533.68, ALogP 5.41, HBA 8, HBD 3, PSA 120.05, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2C)c1C
InChIKey: UHBBQBJNKISGCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.37, ALogP 4.84, HBA 4, HBD 1, PSA 66.81, QED 0.65
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: CUBZKVBOJATEME-AWNIVKPZSA-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 363.35, ALogP 1.63, HBA 8, HBD 0, PSA 103.5, QED 0.44
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccc(F)cc1
InChIKey: NTSJTUJGPDBKPP-TWGQIWQCSA-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 228.25, ALogP 2.68, HBA 4, HBD 1, PSA 55.17, QED 0.64
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O
InChIKey: SUMUWTTWAFQUAT-QXOFHYGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.57, ALogP 3.05, HBA 9, HBD 0, PSA 99.55, QED 0.23
Compound (SMILES): COC(=O)c1[nH]nc2ccccc12
InChIKey: KWTCVAHCQGKXAZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 176.18, ALogP 1.35, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): CCCCn1c(S)nnc1-c1nn(C)c(C)c1Cl
InChIKey: MLVYDAMMAXVCIA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.8, ALogP 2.73, HBA 6, HBD 1, PSA 48.53, QED 0.88
Compound (SMILES): Cc1c(SCCO)c(O)nc2cc3c(cc12)OCO3
InChIKey: BKSRQIVJSSRBNN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.32, ALogP 2.06, HBA 6, HBD 2, PSA 71.81, QED 0.84
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1Cl
InChIKey: WOEIXVQPTOIDFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.94, ALogP 4.9, HBA 7, HBD 2, PSA 103.19, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O
InChIKey: QTFNAXOPUSUNCJ-UKTHLTGXSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  63780 nM (pChEMBL 4.195000171661377)
Descriptors: MW 440.29, ALogP 5.29, HBA 4, HBD 2, PSA 79.65, QED 0.58
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)c1ccco1
InChIKey: RKUHZYSPTPWIKJ-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 473.64, ALogP 3.9, HBA 5, HBD 1, PSA 82.86, QED 0.66
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(OC)cc2)cc1
InChIKey: AEVPFOZAPNAKHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 3.28, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: BVXBOSFRFPTSOV-MSOLQXFVSA-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 338.41, ALogP 4.26, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Cl.OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1
InChIKey: PFCSTTQHGUQBJZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.43, ALogP 1.95, HBA 7, HBD 2, PSA 77.66, QED 0.7
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccccc2)S1(=O)=O
InChIKey: AFYAZUJOYKGCKI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.43, ALogP 3.35, HBA 4, HBD 2, PSA 69.97, QED 0.5
Compound (SMILES): CCn1c(C(=O)Nc2ccsc2C(=O)OC)cc2sc(Cl)cc21
InChIKey: GUCSILSTFFWNIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.87, ALogP 4.48, HBA 6, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
InChIKey: OTVHCDGZUKSAIY-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.39, ALogP 3.54, HBA 2, HBD 0, PSA 20.01, QED 0.54
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(Cl)cc3)c(O)nc2c1
InChIKey: MVWGWZINKBTODU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.88, ALogP 4.24, HBA 4, HBD 3, PSA 85.69, QED 0.6
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZQUSVGKGNRQLLY-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 419.4, ALogP 3.29, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1
InChIKey: XDGSYEQPTFEGEM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O
InChIKey: HYNICPDTWRKXAI-UVTDQMKNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.42, ALogP 2.28, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COC(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: MVVJWBNJBLIQCI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): Cc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: HIEKGGIFSRYTJJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.38, ALogP 4.66, HBA 3, HBD 3, PSA 72.77, QED 0.48
Compound (SMILES): COc1ncnc2sc(-c3ccccc3)cc12
InChIKey: BJYRBACIIFXQTL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIKey: HZTYBOXEGCOQIN-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 336.46, ALogP 5.11, HBA 4, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(OC)cc2)n1
InChIKey: WVBIAOMRJKMWTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.18, ALogP 2.93, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): COc1ccc2cnn(CCOc3ccccc3)c(=O)c2c1OC
InChIKey: HTOXAXZQDXYDFM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.35, ALogP 2.49, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: JKCLAPQMZYIYSF-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 412.47, ALogP 5.63, HBA 5, HBD 1, PSA 72.2, QED 0.39
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIKey: GPHPKJHEIHJLBO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.21, ALogP 2.45, HBA 5, HBD 0, PSA 81.27, QED 0.61
Compound (SMILES): O=Cc1cn(Cc2cccc(F)c2)c2ccccc12
InChIKey: LOQNMLHIQHBGJV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 253.28, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2C1=O
InChIKey: NAOZACIAFFAZNS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MBOPZQVWRXHYQC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.41, ALogP 3.71, HBA 8, HBD 0, PSA 136.77, QED 0.43
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIKey: KOAXTNKKEUXCCW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.2, ALogP 2.82, HBA 7, HBD 1, PSA 126.55, QED 0.38
Compound (SMILES): O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12
InChIKey: FKJWPKBXMSIQMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.88, ALogP 3.66, HBA 9, HBD 0, PSA 82.52, QED 0.45