lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: RMNQTQVBOHIKLD-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 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): COc1cc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc(OC)c1OC
InChIKey: QKXAMLBOJCXPTF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.48, ALogP 2.69, HBA 7, HBD 0, PSA 72.83, QED 0.68
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
InChIKey: ROSAICUUBFNABG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.5, ALogP 2.42, HBA 5, HBD 1, PSA 95.91, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIKey: ZKSRKUOSGUBESH-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 491.49, ALogP 4.7, HBA 7, HBD 1, PSA 82.57, QED 0.36
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1
InChIKey: CKILCXCVCLCKBM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.7, HBA 6, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)o2)cc1
InChIKey: XHQJBDFPICAKHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): Brc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: OYPYNBIEJNOOCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.29, ALogP 6.13, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
InChIKey: KGGMLLZHZZVHJN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.38, ALogP 3.34, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)N1CCc2ccccc21)c1ccc(Cl)cc1
InChIKey: FPDCHAUBOPUSAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.94, ALogP 4.42, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1
InChIKey: QHRLIQVZSCVBLO-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 463.61, ALogP 3.69, HBA 7, HBD 0, PSA 63.49, QED 0.54
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(CC2CC2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: RGYWYKFZJVUVHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.53, ALogP 3.93, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC
InChIKey: DCLQTFNCZUBZIT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.39, ALogP 2.3, HBA 7, HBD 0, PSA 73.14, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccc(Br)cc2)no1
InChIKey: GGHJJTVMOTZYFP-QPJJXVBHSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 307.15, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1
InChIKey: UWMFHPGFSLKBNU-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 339.22, ALogP 4.52, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): Clc1ccc(SCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1
InChIKey: QRAVHOBHERRTSC-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 14925 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.92, ALogP 4.32, HBA 6, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1CC
InChIKey: OHLZRKAWQZXTNZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7145 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.63, ALogP 3.57, HBA 7, HBD 1, PSA 114.9, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
InChIKey: NWCSVPLYCSMGDA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 512.57, ALogP 6.39, HBA 8, HBD 3, PSA 98.27, QED 0.24
Compound (SMILES): CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21
InChIKey: SMUCIPZRAXPYHT-OQLLNIDSSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.88, ALogP 3.03, HBA 6, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1
InChIKey: GHZCKDRULRJZIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.44, ALogP 3.7, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O
InChIKey: AGWIFZLTLNLBNL-XQNSMLJCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.54, ALogP 3.86, HBA 6, HBD 1, PSA 90.5, QED 0.33
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cccc3ccccc23)c1C(N)=O
InChIKey: CJJWJXLYSJKGPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.51, ALogP 4.88, HBA 5, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)N2CCCc3ccccc32)c1
InChIKey: MIFCIOSXIXIIRZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.45, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc[nH]1
InChIKey: CGBBFACQKKWJSA-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 275.29, ALogP 2.63, HBA 6, HBD 1, PSA 84.92, QED 0.57
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC
InChIKey: ITDKKBUNLWLIDV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.74, ALogP 4.07, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.Cl
InChIKey: ISMSASIBTXZSRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
InChIKey: AOBLHCMYBCLMQH-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.4, ALogP 2.68, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): COc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
InChIKey: SQOBIHKPKNFIPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 1.75, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Br)c2)no1
InChIKey: HCGAVPSFKRXFFM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 479.29, ALogP 5.27, HBA 6, HBD 1, PSA 96.78, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIKey: JVEVCVQDSSBIEU-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 408.85, ALogP 4.3, HBA 7, HBD 0, PSA 83.04, QED 0.44
Compound (SMILES): CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)C1c1ccccc1
InChIKey: JFDMJILXRCTUOJ-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 315.37, ALogP 4.42, HBA 3, HBD 1, PSA 49.66, QED 0.89
Compound (SMILES): O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(Cl)cc1
InChIKey: PLEOKYLLNRSVLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.93, ALogP 3.37, HBA 7, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(Cl)ccc3nonc23)CC1
InChIKey: IVRFIEILCVIPFK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.82, ALogP 1.84, HBA 7, HBD 0, PSA 102.6, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIKey: VKYYUIDNHOUPGY-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 415.48, ALogP 4.16, HBA 7, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: GJCHQJDEYFYWER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.21, ALogP 1.69, HBA 8, HBD 2, PSA 160.88, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2=C(C)C(=O)OC23CCN(C(C)C)CC3)c1
InChIKey: IBIUMCKSDNEUIR-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 388.46, ALogP 2.76, HBA 6, HBD 1, PSA 77.1, QED 0.78
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIKey: CEIOZDWPIWXFJJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.5, ALogP 4.21, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1C
InChIKey: QQYXAXXZZAJQGY-UUYOSTAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): CC(=O)c1c(C)nc2sc3c(=N)n(N)cnc3c2c1-c1ccc(Cl)cc1
InChIKey: FYGHUGYNHCIYAX-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 383.86, ALogP 3.67, HBA 7, HBD 2, PSA 97.65, QED 0.41
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: OKZQFTSGJJHHIS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 2.68, HBA 5, HBD 1, PSA 86.92, QED 0.49
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: PVBOZCBROHHDLB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(OC2CSC2)cc1
InChIKey: QIEPYOOWVHKPFE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.26, ALogP 4.2, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): C=CCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1
InChIKey: PSBAVGZWZWTDPK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.52, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): CN1CCN(c2ccnc(-c3ccccc3C(F)(F)F)n2)CC1
InChIKey: FIEWMDQEAPHSBE-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIKey: MWNWKGAKUWGKRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.75, ALogP 3.41, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1
InChIKey: FGXDPASLLXCEOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.64, ALogP 4.48, HBA 9, HBD 2, PSA 109.42, QED 0.45
Compound (SMILES): Cc1ccc(/C(C#N)=C\c2cn(C)c3ccccc23)cc1
InChIKey: BXXHBPQGHBBZDJ-WJDWOHSUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.35, ALogP 4.55, HBA 2, HBD 0, PSA 28.72, QED 0.63
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)CC(C)C)nc2C)cs1
InChIKey: BDLPMFQXHUYZJK-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1
InChIKey: LGSZZZYFJJSGEZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.33, ALogP 0.87, HBA 6, HBD 3, PSA 110, QED 0.57
Compound (SMILES): Brc1ccc(Cn2c(-c3ccc(Br)o3)nc3ccccc32)o1
InChIKey: XIYLXOICWPVXGN-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 422.08, ALogP 5.46, HBA 4, HBD 0, PSA 44.1, QED 0.44
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCCC1
InChIKey: UVRQSBGBBJKXJQ-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 545.68, ALogP 5.84, HBA 7, HBD 0, PSA 89.98, QED 0.3
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)C1CCOC1
InChIKey: CIKIRRFWSMBYHX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.45, ALogP 4.54, HBA 4, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: XAKFGUJDOOSGLA-ZRDIBKRKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.39, ALogP 4.85, HBA 5, HBD 2, PSA 57.51, QED 0.73
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: LTWUSAKSGJMCRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: NIDHRUWVWOOWCL-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 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: CXLQFQXHYYKXJS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.48, ALogP 2.08, HBA 6, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: HZDGZAXBWMQSSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nc[nH]n2)nc1C
InChIKey: SZVPRRWISANERO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.52, ALogP 3.07, HBA 8, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3ccccc23)o1
InChIKey: SRUCKTRKFOXPDQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.34, ALogP 3.3, HBA 6, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VMGIOMLIXQRFNI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.37, ALogP 3.77, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1
InChIKey: UGBINGQJQGVDDB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.33, ALogP 3.13, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): CCOP(=O)(OCC)C(C#N)=C1SCN(c2ccc(Cl)cc2)CS1
InChIKey: ZALVDCZZODGNLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.88, ALogP 5.5, HBA 7, HBD 0, PSA 62.56, QED 0.46
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: ONLUJSVNPQOYEM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.5, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccccc1
InChIKey: HMLNXHABJLZURU-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.42, ALogP 3.02, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: ZICNUCDPXGCYHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.16, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ATFNUSPXCODRJQ-VXNXHJTFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 489.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C[S+]([O-])CC(=O)N1CCc2ccccc2C1
InChIKey: WFBKPRSCLOHXMD-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 394.5, ALogP 3.48, HBA 4, HBD 0, PSA 69.4, QED 0.62
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GUPHTHSGBNNSPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.99, ALogP 4.44, HBA 5, HBD 0, PSA 66.65, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: XYHHLWDUYVJKSX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.46, ALogP 4.46, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAPGLCHVGWEYQH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1
InChIKey: DPYRAVRFXZCNIB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: QAUBSZJYHZZHRQ-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 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)o1
InChIKey: VDEIOWOVGIGEBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.49, ALogP 3.1, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1ccccc1F
InChIKey: BXEHJGARPVEOGU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.28, ALogP 5.1, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: DCLHRRNJOZJGKD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.93, ALogP 4.66, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NCc1ccco1
InChIKey: YBECUMBXTXNMPX-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 342.31, ALogP 1.34, HBA 6, HBD 3, PSA 126.32, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: APKUCKKHQWGBDN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.56, ALogP 4.82, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCCC1
InChIKey: LCIGQGPHUWDYGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: FJABSAVSZSBULU-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.28, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC
InChIKey: JQTTTXKIMRLWHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: CFRDXVIPIQMLKR-BTJKTKAUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1
InChIKey: FCMYNNFNLZEDLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.56, ALogP 3.54, HBA 8, HBD 1, PSA 89.19, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YSRMTDLWBVJXPN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 438.53, ALogP 4.47, HBA 6, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
InChIKey: NRMQRLSNGIFTGK-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 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O
InChIKey: HDCQCUNQDDNREQ-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 437.48, ALogP 1.7, HBA 6, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: AMWLVIRTAHIZAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 3.08, HBA 6, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ABTCRZZPFNEMKM-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 415.9, ALogP 3.32, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIKey: PGLXAQKNYUPMPT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 434.56, ALogP 5.18, HBA 4, HBD 1, PSA 50.16, QED 0.58