lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
InChIKey: ZXVOFYQLYHBRQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
InChIKey: GNFJVBOBKQSUMQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 36908 nM (pChEMBL 4.429999828338623)
Descriptors: MW 424.51, ALogP 2.77, HBA 8, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)c2cc3oc4ccccc4c3n2C)c1OC
InChIKey: TYBPNBDWPCQVPL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.4, ALogP 3.87, HBA 5, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: DELDQGNRAOOFAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C
InChIKey: BCCGULYQRXWUKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.26, ALogP 4.49, HBA 4, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12
InChIKey: XKUITOUNUFZHCZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.36, ALogP 3.11, HBA 5, HBD 1, PSA 66.53, QED 0.73
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1
InChIKey: FFQOWPRCENHZOP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.26, ALogP 2.78, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: VHGHCHCIUSJPGL-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.42, ALogP 1.43, HBA 6, HBD 2, PSA 98.15, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc21
InChIKey: JCTHUVXFGJKLGK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.54, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)NC(S)=N1
InChIKey: CEIOUFLRAGIKIY-OUKQBFOZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4082 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.47, ALogP 3.97, HBA 4, HBD 2, PSA 50.69, QED 0.62
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  66980 nM (pChEMBL 4.173999786376953)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: VHCYRQJLPWZHBI-RGEXLXHISA-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 395.46, ALogP 3.52, HBA 5, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: PJINLHCKMKAITK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.32, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1
InChIKey: VZIVCQRTNDETDU-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 420.44, ALogP 4.91, HBA 5, HBD 1, PSA 75.8, QED 0.46
Compound (SMILES): CCCCCCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIKey: JMEULZSEFYXSMX-ZHACJKMWSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 46520 nM (pChEMBL 4.329999923706055)
Descriptors: MW 319.36, ALogP 3, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O
InChIKey: SJAKAIYFDMPRAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.77, ALogP 4.56, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C(\C(=O)O)c3ccccc3)CC2)cc1
InChIKey: LAEGGDYRSDRWDT-QOMWVZHYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.6, ALogP 4.88, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: FGWNHVLONQUFRS-CSNJMMPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 2.98, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MFBJIOCCILCQCM-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 359.37, ALogP 2.04, HBA 8, HBD 0, PSA 111.23, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1
InChIKey: ARESBEWQNPJCFW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.43, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccccc1
InChIKey: QWMWFJCNXBNLIF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.27, ALogP 4.39, HBA 4, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1
InChIKey: GFHNYZLHHUFONA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 230.23, ALogP 2.55, HBA 4, HBD 0, PSA 95.16, QED 0.73
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: LVTYGXNZTIOZCP-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 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIKey: LOCHJSCJKJGDFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2nc1O)C1CCCC1
InChIKey: JHEUUNWHIUQEPS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.55, ALogP 4.03, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): CN1c2ccc(C=O)c3c(C=O)ccc(c23)N(C)C1(C)C
InChIKey: AOOHZDHSYHNXKM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.34, ALogP 3.09, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)OCO2
InChIKey: RBJSJGMEPLUKQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.23, ALogP 1.39, HBA 5, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: KCGSIUAAEXGOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.45, ALogP 4.13, HBA 5, HBD 2, PSA 122.17, QED 0.31
Compound (SMILES): COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIKey: DRIUVIBYLSWTGA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.44, ALogP 3.93, HBA 7, HBD 2, PSA 119.8, QED 0.42
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LTSVDHSFOVINMV-MDZDMXLPSA-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 315.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1
InChIKey: JONLVTSQFBAJJO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 4.54, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1
InChIKey: MCPNFXFRQZHAHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 2.89, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIKey: PVXFDMFLZZZFCR-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 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CCSC1=NC2(CCCCC2)Nc2sc3c(c21)CCCC3.I
InChIKey: APFKIPGQBVZYCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.53, ALogP 5.21, HBA 4, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C
InChIKey: YLODKBMOSJRQRM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.45, ALogP 3.54, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIKey: FNFNFGHMBJQGJY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  4550 nM (pChEMBL 5.3420000076293945)
Descriptors: MW 412.87, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-ZROIWOOFSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccccc3)CS2)c1
InChIKey: UFPHXUQCIIVPOT-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 374.49, ALogP 2.86, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: ZQLQTFWSMINSMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 4.43, HBA 8, HBD 1, PSA 65.5, QED 0.57
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(O)ccc12
InChIKey: YNFMZVYWQBRNID-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 244.29, ALogP 2.09, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): COCCCn1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: AFBOHANBLFMODT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8858 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.35, ALogP 2.55, HBA 6, HBD 1, PSA 81.42, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-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 using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 19442 nM (pChEMBL 4.710000038146973)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(C)cc(N3CCCCC3)n2)c(C)c1
InChIKey: FTUASJMDPFCADW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.46, ALogP 3.45, HBA 4, HBD 2, PSA 79.43, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)nc3ccccc23)c(OC)c1
InChIKey: ZIDQHHIURCUZOD-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6470 nM (pChEMBL 5.189000129699707)
Descriptors: MW 350.42, ALogP 3.99, HBA 6, HBD 1, PSA 59.51, QED 0.75
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: WVLWGGWALYHEGG-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 403.39, ALogP 4.56, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): Nc1cccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ZONRWCNYSIYWPQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 0.55, HBA 3, HBD 1, PSA 64.45, QED 0.39
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccc(Cl)cc1
InChIKey: UPKMMWQBGWXLHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.79, ALogP 3.96, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIKey: XINSMRKQRPCGCW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.5, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: WKVHBNOJINAGIT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.45, ALogP 4.35, HBA 4, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: PWMLTDZXAYBHCF-PFONDFGASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: JTILLJJRJYGQQA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.34, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GPAJRVJSKFCBGU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: LZGGMIYLNQXAPB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.47, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)NCc2ccccc2)c1
InChIKey: UBBHVZBDQKCNPY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 384.45, ALogP 4.39, HBA 2, HBD 4, PSA 48.78, QED 0.27
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1
InChIKey: YOQKYBGLBXCXSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.34, ALogP 3.89, HBA 5, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DLXYSQFVFWTTRL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7064 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.27, ALogP 5.64, HBA 6, HBD 3, PSA 122.7, QED 0.11
Compound (SMILES): Cc1cccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIKey: VQXINDZZIBHENY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 3.69, HBA 6, HBD 1, PSA 55.21, QED 0.91
Compound (SMILES): CCCc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)c(C)c2O)cc1
InChIKey: BONHWABVHFBUKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 4.85, HBA 4, HBD 3, PSA 78.37, QED 0.62
Compound (SMILES): COc1ccc(C)cc1N=Nc1ccc(O)c2ncccc12
InChIKey: CLRFQYDSYIRYQC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 293.33, ALogP 4.67, HBA 5, HBD 1, PSA 67.07, QED 0.71
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
InChIKey: ZXVOFYQLYHBRQU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
InChIKey: GNFJVBOBKQSUMQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 424.51, ALogP 2.77, HBA 8, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: DELDQGNRAOOFAU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C
InChIKey: BCCGULYQRXWUKA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.26, ALogP 4.49, HBA 4, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12
InChIKey: XKUITOUNUFZHCZ-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 291.36, ALogP 3.11, HBA 5, HBD 1, PSA 66.53, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: VHGHCHCIUSJPGL-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6550 nM (pChEMBL 5.184000015258789)
Descriptors: MW 394.42, ALogP 1.43, HBA 6, HBD 2, PSA 98.15, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc21
InChIKey: JCTHUVXFGJKLGK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.54, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)NC(S)=N1
InChIKey: CEIOUFLRAGIKIY-OUKQBFOZSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 364.47, ALogP 3.97, HBA 4, HBD 2, PSA 50.69, QED 0.62
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: VHCYRQJLPWZHBI-RGEXLXHISA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 3.52, HBA 5, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O
InChIKey: SJAKAIYFDMPRAR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.77, ALogP 4.56, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: FGWNHVLONQUFRS-CSNJMMPQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.39, ALogP 2.98, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MFBJIOCCILCQCM-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.37, ALogP 2.04, HBA 8, HBD 0, PSA 111.23, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1
InChIKey: ARESBEWQNPJCFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: LVTYGXNZTIOZCP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
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 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61