lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21
InChIKey: JUWPTXQKARMRSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 3.22, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): O=C(CN1C(=O)C2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1cccc(Cl)c1
InChIKey: RVOGITYPKRLNBE-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481, ALogP 3.6, HBA 4, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC(C)C
InChIKey: FWWNSJZLQGPIEO-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 424.97, ALogP 3.9, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1nc2c(C)cccc2cc1-c1noc(-c2ccncc2)n1
InChIKey: AZNMSZGGYDFELM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.34, ALogP 3.66, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): O=C1CC/[N+](=C\c2ccc(Cl)cc2)[N-]1
InChIKey: BQQZODRIJDCCPY-NTUHNPAUSA-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 208.65, ALogP 1.99, HBA 1, HBD 0, PSA 34.18, QED 0.65
Compound (SMILES): CCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1cc(C)ccc1C
InChIKey: PSLRMWGXFVBWIU-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 398.5, ALogP 3.96, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): C=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JQJBKQKRPASGEC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 312.33, ALogP 1.41, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccccn1
InChIKey: HBNACOYTOJVRME-UKTHLTGXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.26, ALogP 2.84, HBA 3, HBD 1, PSA 73.98, QED 0.85
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C
InChIKey: PIAGQNATQYRTKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.46, ALogP 4.5, HBA 2, HBD 2, PSA 48.13, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)NCCc2cccs2)cc1
InChIKey: SEKCKZDQMMLESX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.43, ALogP 3.9, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIKey: VHVBFTVZEVVGBO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 391.22, ALogP 2.46, HBA 6, HBD 1, PSA 92.32, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: MOZGGJHVLLYGBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521, ALogP 2.08, HBA 6, HBD 2, PSA 125.12, QED 0.56
Compound (SMILES): CCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PUHPJZDSMWUOBY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.52, ALogP 1.94, HBA 7, HBD 1, PSA 79.16, QED 0.6
Compound (SMILES): C=CCOc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC
InChIKey: KCCBSRDBUHLFAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.43, ALogP 3.16, HBA 7, HBD 1, PSA 87.61, QED 0.71
Compound (SMILES): COc1cc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc(OC)c1O
InChIKey: UQLKMXCBWXQJGR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.43, ALogP 4.38, HBA 6, HBD 2, PSA 95.07, QED 0.83
Compound (SMILES): Clc1cccc(-c2nnc(SC/C=C/c3ccccc3)n2Cc2ccco2)c1
InChIKey: PPLJPJRISLNBCZ-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.93, ALogP 6.05, HBA 5, HBD 0, PSA 43.85, QED 0.35
Compound (SMILES): Clc1ccc(SCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: QDCZJJYZPWOUDZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.8, ALogP 2.34, HBA 3, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: RGDSHHKCSXVYIK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.82, ALogP 4.4, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: ZNSRMZPYOBIMRF-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 326.36, ALogP 0.55, HBA 6, HBD 2, PSA 100.11, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1OC
InChIKey: JANQZRWEDYHYJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 23150 nM (pChEMBL 4.630000114440918)
Descriptors: MW 311.34, ALogP 2.51, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): Fc1cccc(F)c1-n1c(CN2CCCC2)csc1=S
InChIKey: LWYDDCLGQDQBBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.41, ALogP 4.14, HBA 4, HBD 0, PSA 8.17, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1
InChIKey: STMMMTLOMTZTRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.96, ALogP 3.39, HBA 5, HBD 1, PSA 80.64, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1
InChIKey: YKUISWUAQBDQKG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.39, ALogP 4.65, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): Cc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1
InChIKey: SSFKUZHZUUNSBA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.37, ALogP 3.1, HBA 6, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1N=C(N)Nc1nc(O)cc(CSc2ccc(C)cc2)n1
InChIKey: KLDJDIDUNRBVGW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.93, ALogP 4.5, HBA 6, HBD 3, PSA 105.65, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(CC)n3cccc3c2=O)CC1
InChIKey: SVSZBHAJOOZKEM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 0.86, HBA 7, HBD 0, PSA 85.91, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C
InChIKey: FPBHTVLPJABLAR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.42, ALogP 2.54, HBA 4, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): Cc1c(C(=O)OCC(C)(C)CN(C)C)oc2ccccc12.Cl
InChIKey: CQSCUVVRTHBRNF-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 289.38, ALogP 3.49, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C
InChIKey: JMSDUDVDZCXGGE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 473.52, ALogP 4.21, HBA 5, HBD 1, PSA 80.64, QED 0.71
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: GLTIFAPRQURZFG-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 331.41, ALogP 3.6, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4)CC3=O)sc2n1
InChIKey: FGYOKYSVOISZPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.47, ALogP 2.02, HBA 6, HBD 2, PSA 108.63, QED 0.69
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1
InChIKey: SGCINWQTLMXYII-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.95, ALogP 4.88, HBA 2, HBD 2, PSA 44.28, QED 0.36
Compound (SMILES): Cc1occc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: ZDBPISSHVYOCEJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 284.36, ALogP 2.55, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: IYSRGUYQTULGAK-VQHVLOKHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.8, ALogP 4.75, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): CCC(C)NC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1
InChIKey: YJLQBDQPQIUHKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.5, ALogP 3.82, HBA 5, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C
InChIKey: ZSODMYXPDXTQNA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.46, ALogP 5.04, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: FDWSENHMQFUMSX-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 503.58, ALogP 4.39, HBA 7, HBD 2, PSA 108.85, QED 0.17
Compound (SMILES): O=C(CC(=O)Nc1ccccn1)Nc1ccccn1
InChIKey: FNLWEQJHAOUCQC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 256.27, ALogP 1.44, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): COc1cccc(CN=C(S)Nc2cccc(Cl)c2C)c1
InChIKey: ODVLANQXMWIALU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.85, ALogP 4.55, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1
InChIKey: JPDLMQZELBEJAJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.57, ALogP 3.58, HBA 6, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): COC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1
InChIKey: PHZVAKSKMBVEHM-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 244.17, ALogP 2.37, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=C(O)c1nccnc1C(=O)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1
InChIKey: ODINIPCSCKLFTJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.2, ALogP 3.92, HBA 6, HBD 2, PSA 114.3, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: IFWOPOWXWSOGFQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13788 nM (pChEMBL 4.860000133514404)
Descriptors: MW 384.45, ALogP 3.76, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1
InChIKey: VXRBQCRMLCIXMW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.44, ALogP 2.6, HBA 3, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)c(NC3CCCC3)n2c1
InChIKey: AHJWIIYRDPNTIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): CC(C)N(CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O)C(C)C
InChIKey: MQZJOGWPNTWRND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.63, ALogP 3.59, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C=C(NC2CC(C)(C)NC(C)(C)C2)C1
InChIKey: BDBKYBGZKJKQSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.44, ALogP 3.16, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21
InChIKey: OLORVMLGUNYKGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.98, ALogP 2.83, HBA 6, HBD 2, PSA 102.2, QED 0.46
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: WRMAWIXBPVDOSH-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 390.55, ALogP 2.95, HBA 6, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CCc1cc(O)nc(SCc2cccnc2)n1
InChIKey: MAZMWHIKUIVNNM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.32, ALogP 2.43, HBA 5, HBD 1, PSA 58.9, QED 0.66
Compound (SMILES): FC(F)(F)COc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: GPMDFBYMHJZBTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.42, ALogP 4.12, HBA 7, HBD 0, PSA 63.61, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)COC(=O)c2cccnc2)c1
InChIKey: YOPGEHDMCHTJPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 1.89, HBA 5, HBD 1, PSA 77.52, QED 0.85
Compound (SMILES): CCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIKey: RMMSOVONEJCELG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.48, ALogP 2.41, HBA 8, HBD 2, PSA 102.44, QED 0.52
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)nc(SCc2nc(-c3ccccc3Cl)no2)n1
InChIKey: NXVRDYBCUKJEQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.85, ALogP 4.98, HBA 7, HBD 1, PSA 84.93, QED 0.36
Compound (SMILES): Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2ccc(O)nn2)cc1
InChIKey: POQFRNJJHQKGGG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.5, ALogP 3.44, HBA 6, HBD 2, PSA 92.93, QED 0.68
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1
InChIKey: JPJWJZPIXBFQJZ-YFHOEESVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.25, ALogP 1.09, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nnc(O)n2Cc2ccco2)cc1
InChIKey: DBOJQFMDIPILIC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.36, ALogP 2.47, HBA 8, HBD 1, PSA 104.94, QED 0.54
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1
InChIKey: OLHDRAYPSCQHFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.33, ALogP 5, HBA 6, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCC
InChIKey: BUWAYMSRXIGLRE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.49, ALogP 3.26, HBA 6, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12.Cl
InChIKey: RTWLZGBBOCXCAA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.35, ALogP 1.87, HBA 6, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NNC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: SCIBIESWQOCGJL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.29, ALogP 3.18, HBA 4, HBD 3, PSA 79.79, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: LGNQWWNHKHRIAU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-ACCUITESSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): CC1(C#CC[N+]2(C)CCCCC2)CCC2C(O1)c1ccccc1OC2(C)C.[I-]
InChIKey: HIRANMDHHYDLKB-UHFFFAOYSA-M
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 368.54, ALogP 4.72, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1
InChIKey: HVZDFSPSDSLFOM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.88, ALogP 4.27, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): O=C(NCc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: YFXIDEGFJPCTGO-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 257.25, ALogP 1.92, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCCC2
InChIKey: BLDBUAOXUJPOJD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.42, ALogP 1.89, HBA 6, HBD 3, PSA 118.2, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1
InChIKey: FBFZJLLFUJGEDI-VAWYXSNFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 3.37, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCCC3)c1
InChIKey: UFEXROJJRYHCGK-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 359.52, ALogP 4.29, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O
InChIKey: PYJDYJFWVHEJLE-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 279.34, ALogP 1.95, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccccc1OC(C)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: CPALUPDEWOPEPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.42, ALogP 4.91, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): Cc1ccc(N=C2C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: DSKFGKWELDNZPC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7758 nM (pChEMBL 5.110000133514404)
Descriptors: MW 315.17, ALogP 3.83, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIKey: LKTQMMPXVYFKID-XHFAFUTOSA-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 339.5, ALogP 4.43, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCn1c(=O)c(C(C)=O)c(O)c2ccccc21
InChIKey: MAXQRHZHOYEQQM-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 231.25, ALogP 1.93, HBA 4, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): O=C(NN=C1CCCCCC1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: RSSITDUIUXZZGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.46, ALogP 5.34, HBA 3, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(CC)CC
InChIKey: UKYBDUOAODBMDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.37, ALogP 3.72, HBA 3, HBD 2, PSA 71.19, QED 0.8
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NXJBDOSKESLBHW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.73, ALogP 3.49, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=c1c2c3c(sc2nc(NCCO)n1-c1ccccc1)CCCC3
InChIKey: VDRKZMPFVNMHKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.44, ALogP 2.73, HBA 6, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN(Cc2ccccc2)C(C)C)C(=O)CO3)CC1
InChIKey: RKYMSCHYEHODID-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 556.73, ALogP 3.25, HBA 6, HBD 1, PSA 99.26, QED 0.43
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1
InChIKey: ZZNKXDLFKQTXRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.49, ALogP 2.95, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): Fc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1
InChIKey: SWGWXOVOACUCHI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 292.35, ALogP 3.54, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CCc1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: APYJDVYNPBFSDB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.27, ALogP 1.82, HBA 5, HBD 0, PSA 67.39, QED 0.8
Compound (SMILES): COc1cc(C2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2)cc(OC)c1OC
InChIKey: FDJSGSJFQGDFJW-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 482.56, ALogP 4.19, HBA 7, HBD 1, PSA 90.24, QED 0.51
Compound (SMILES): CCOC(=O)c1oc2ccc(CNC(C)(C)C)c(Cl)c2c1C.O=C(O)C(=O)O
InChIKey: UAMPXZZNLOSBLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.82, ALogP 4.46, HBA 4, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1
InChIKey: RSDPXGVNEZFXEO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 411.43, ALogP 3.72, HBA 5, HBD 1, PSA 84.67, QED 0.64
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIKey: HWHDKMKAYLOHTM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.43, ALogP 3.74, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2cccc(Cl)c2)OC1c1ccc(C(C)C)cc1
InChIKey: FHHASPRPAFEHOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.83, ALogP 4.7, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12
InChIKey: CLLKDFYBCRKPMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.28, ALogP 1.03, HBA 4, HBD 2, PSA 88.26, QED 0.63
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIKey: QHECSFUCXPSZBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.52, ALogP 2.97, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCc4ccccc4C3)cnn2-c2ccc(F)cc2)CC1
InChIKey: HBHWDIMBBIOIEC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.61, ALogP 5.32, HBA 5, HBD 0, PSA 67.67, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1
InChIKey: BVSQAVPIRWSWLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.87, ALogP 3.95, HBA 6, HBD 0, PSA 60.89, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: BEWXLYMJKZYIHK-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 413.37, ALogP 3.8, HBA 5, HBD 1, PSA 89.52, QED 0.66