lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-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  38340 nM (pChEMBL 4.415999889373779)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): O=Nc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIKey: ADKMKHLPHXUNRA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.27, ALogP 3.23, HBA 4, HBD 1, PSA 67.22, QED 0.74
Compound (SMILES): Cc1[nH]n(C2=NCCS2)c(=O)c1N=Nc1ccccc1
InChIKey: MNEPKNQLCRABFD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.35, ALogP 2.85, HBA 6, HBD 1, PSA 74.87, QED 0.86
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: OJRDJBUJACVYFQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 312.33, ALogP 0.76, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O
InChIKey: BAOYWDFZNQUZNR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.29, ALogP 0.22, HBA 5, HBD 3, PSA 113.06, QED 0.54
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SFWRNQLOTDZVRJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.35, ALogP 0.39, HBA 5, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-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 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NVPHOZNWDXEQGV-AUWJEWJLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.84, ALogP 3.74, HBA 6, HBD 2, PSA 87.98, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O
InChIKey: UAAWALRVKREGDG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.24, ALogP -0.27, HBA 6, HBD 2, PSA 109.84, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: RAJDNSGRBFIOLG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.81, ALogP 4.28, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): O=c1[nH][nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: RVYWVPRFDFRPSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.21, ALogP 1.42, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccnc1
InChIKey: HDBDVNKRGBYKDX-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 313.75, ALogP 3.94, HBA 5, HBD 1, PSA 75.4, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KFOMNSILEPOUOI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C
InChIKey: HLMSNQZZJAMDED-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.34, ALogP 2.81, HBA 6, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: PFRXTDRRFFQXBY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.52, ALogP 4.14, HBA 5, HBD 3, PSA 112.88, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1
InChIKey: QLHJXZLOZIQRHK-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 296.31, ALogP 4.03, HBA 4, HBD 1, PSA 62.51, QED 0.73
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1
InChIKey: UUKNFTQIDSRUQI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.24, ALogP 0.41, HBA 5, HBD 2, PSA 92.77, QED 0.7
Compound (SMILES): CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: FYNVXIRZHARHMJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.59, ALogP 4.85, HBA 6, HBD 2, PSA 94.04, QED 0.31
Compound (SMILES): CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
InChIKey: JGENNYXJIXQHAT-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 374.42, ALogP 3.08, HBA 5, HBD 2, PSA 101.39, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: OARIAFKCQWDTON-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  86410 nM (pChEMBL 4.063000202178955)
Descriptors: MW 373.37, ALogP 3.18, HBA 6, HBD 1, PSA 128.51, QED 0.54
Compound (SMILES): Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: ORJGIKCWFUFXCO-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 296.82, ALogP 4.04, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: ZURZEWJXXMCGDW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6512 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.76, ALogP 2.87, HBA 5, HBD 1, PSA 80.89, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UHFBUDYPJNXILO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.36, ALogP 3.89, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIKey: UCPCNLOLCYTUOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.17, HBA 3, HBD 2, PSA 75.09, QED 0.79
Compound (SMILES): CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: IUZPZQBUWCLOSF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.34, ALogP 1.88, HBA 6, HBD 1, PSA 76.98, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1nccs1
InChIKey: DHFGPEKKZYFHOI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.33, ALogP 3.35, HBA 6, HBD 1, PSA 75.4, QED 0.75
Compound (SMILES): Cc1cc(=O)n(CCCc2ccccc2)[nH]1
InChIKey: UKNIIQCTLSHOGP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 216.28, ALogP 2.12, HBA 2, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): CCOC(=O)Cc1cc(O)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: NZSFZAOBVWTWIK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 1.52, HBA 6, HBD 2, PSA 97.21, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CCO
InChIKey: AUTRCYVPINGXNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.15, ALogP 2.32, HBA 3, HBD 2, PSA 58.02, QED 0.91
Compound (SMILES): Cc1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: JROWSGBRPOWLSF-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 401.5, ALogP 5.58, HBA 6, HBD 1, PSA 75.4, QED 0.34
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccc(Cl)cc2)n1
InChIKey: SRJBHCHZOXMQFN-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.28, ALogP 4.94, HBA 4, HBD 1, PSA 55.61, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(-n2[nH]c(C)cc2=O)nc1C
InChIKey: ABKXLSQLCYGABY-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 267.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.98, QED 0.85
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1
InChIKey: ZSFHBUZPDGQFJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.59, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: MQKGOGPPNXCWRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.38, ALogP 5.7, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): COC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIKey: PHQNBTLUDOHTEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.16, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: RYJKCMGWKIWLDY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.35, ALogP 3.66, HBA 6, HBD 1, PSA 80.97, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TVRMBYBAQCXRKE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.36, ALogP 3.89, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c[nH]n1-c1ccccc1
InChIKey: NQOFGHFQXWHDHE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: ZQVWBWDSXXBVDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.3, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GBHOPVROEOXQKI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 513.49, ALogP 5.1, HBA 4, HBD 1, PSA 75.17, QED 0.5
Compound (SMILES): COc1cccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: VEMQQOYMUODDMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: SFTAWANOILMJTF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 71195 nM (pChEMBL 4.150000095367432)
Descriptors: MW 317.33, ALogP 1.6, HBA 6, HBD 2, PSA 105.05, QED 0.71
Compound (SMILES): Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1
InChIKey: LQGUERAXGXAYBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.38, ALogP 3.39, HBA 3, HBD 1, PSA 37.79, QED 0.9
Compound (SMILES): CCCCn1[nH]c(-c2ccccc2)cc1=O
InChIKey: OXWJXKNYBGAZIL-UHFFFAOYSA-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 = 8574 nM (pChEMBL 5.070000171661377)
Descriptors: MW 216.28, ALogP 2.64, HBA 2, HBD 1, PSA 37.79, QED 0.84
Compound (SMILES): CCOC(=O)CCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: HTJHAZFKQFXCLI-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 350.38, ALogP -0.1, HBA 7, HBD 3, PSA 130.07, QED 0.6
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: XGKLCYVTQPDOEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.32, ALogP 1.49, HBA 6, HBD 1, PSA 76.98, QED 0.74
Compound (SMILES): Cc1ccc(SCc2cc(O)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIKey: YFDNKJDNULXAFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 4.02, HBA 5, HBD 2, PSA 70.91, QED 0.54
Compound (SMILES): Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1
InChIKey: JWOSTXNRDXXHPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.25, ALogP 2.02, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(O)cc(S(=O)(=O)N(C)C)c2ccccc12
InChIKey: CHDCCKRZZZOHDL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  19827 nM (pChEMBL 4.703000068664551)
Descriptors: MW 451.51, ALogP 4, HBA 7, HBD 2, PSA 120.12, QED 0.45
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: OQZYZUJJBKGCEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: XOGIDJWLCNSFFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): CC(=O)c1cccc(N=Nc2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: KDZBUAAWPAKLDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 5.45, HBA 5, HBD 1, PSA 79.58, QED 0.37
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: JZDMZJKOTLJYSI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 232.24, ALogP 0.88, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O
InChIKey: DDKBPKKWCKFACV-BOPFTXTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.36, ALogP 2.07, HBA 4, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIKey: USKNSFTWIPDZFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1
InChIKey: JFKKBFIRBQCLPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.33, ALogP 2.72, HBA 4, HBD 2, PSA 75.7, QED 0.61
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: CSZZLYHNHCKPJN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: OABSOCGJVXDRKG-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 281.27, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.59
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O
InChIKey: BHFPQBJNRAMXFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 3.07, HBA 6, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: SAWWNUZFWJQRKX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 3.69, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: LESBBTCESAFRCY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.34, ALogP 2.93, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)CC1
InChIKey: BESZOVZGKDHEIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 2.5, HBA 4, HBD 1, PSA 67.33, QED 0.95
Compound (SMILES): O=c1c(-c2ccccc2)c[nH]n1-c1cccc([N+](=O)[O-])c1
InChIKey: IFHVHRQHVSBXAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.27, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.59
Compound (SMILES): C=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2
InChIKey: AWRHCOIFMVOJSH-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 444.52, ALogP 4.11, HBA 8, HBD 2, PSA 97.72, QED 0.35
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(O)cc1
InChIKey: WLLNUCDAXGASML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.87, ALogP 5.37, HBA 7, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(-n3[nH]c(C)c(/C(O)=C/C(C)=O)c3=O)n2)cc1
InChIKey: HKEUPEPVVNBAPB-NVNXTCNLSA-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 371.42, ALogP 3.09, HBA 7, HBD 2, PSA 97.21, QED 0.53
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccccc1
InChIKey: QJRVPZGAPYYFRW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: PVVNSIOEIBQRRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.2, ALogP 3.52, HBA 5, HBD 1, PSA 80.89, QED 0.72
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)c[nH]n1-c1ccccc1
InChIKey: HOWAWNVFEFCJAO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  59570 nM (pChEMBL 4.224999904632568)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): Cc1[nH]n(C2=NCCS2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1
InChIKey: BGKADCMOOUQDDM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.35, ALogP 3.87, HBA 6, HBD 1, PSA 74.87, QED 0.83
Compound (SMILES): Cc1ccc(SCc2cc(=O)n(C)[nH]2)cc1
InChIKey: SSPAKQIHOCWLBQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 234.32, ALogP 2.31, HBA 3, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIKey: JSQKXEMSJFOMJM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.31, HBA 4, HBD 1, PSA 71.93, QED 0.81
Compound (SMILES): O=c1c(-n2cncn2)c[nH]n1-c1cccc(Cl)n1
InChIKey: KGGQCKPZNZJBJX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.66, ALogP 0.79, HBA 6, HBD 1, PSA 81.39, QED 0.69
Compound (SMILES): COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1O
InChIKey: RLTSHGJKSHIZCM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.54, ALogP 4.16, HBA 6, HBD 3, PSA 105.04, QED 0.34
Compound (SMILES): O=c1[nH][nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12
InChIKey: BVWNEDJLGPEOJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.66, ALogP 1.06, HBA 4, HBD 2, PSA 83.54, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIKey: WMRPFXSCXRSUIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.35, ALogP 4.41, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O
InChIKey: RJTQUSWIMYZNAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 1.69, HBA 7, HBD 1, PSA 94.05, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIKey: LGTLHGUAFIZIAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 1.37, HBA 5, HBD 2, PSA 111.39, QED 0.83
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: XOCUHWXGSSSCTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.31, ALogP 3.89, HBA 4, HBD 1, PSA 62.51, QED 0.73
Compound (SMILES): Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1-c1ccccc1
InChIKey: AZYSDRGARDURMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.3, ALogP 3.05, HBA 4, HBD 1, PSA 80.93, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccccc1Cl
InChIKey: RQTAEIMBOHAYAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIKey: PVDRTWQENMSXKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.49, ALogP 4.84, HBA 6, HBD 3, PSA 96.07, QED 0.33
Compound (SMILES): Cc1cc(=O)n(-c2ccc(O)cc2)[nH]1
InChIKey: ABTQGCZCTNOIJR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 190.2, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.71
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2ncsc2c1
InChIKey: LMXBLONMHCPNQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.38, ALogP 3.77, HBA 7, HBD 2, PSA 101.42, QED 0.56
Compound (SMILES): COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIKey: BYYFFXHWQYMWGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.26, ALogP 1.4, HBA 5, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: PNRJHSVXGVENLZ-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 336.39, ALogP 3.18, HBA 4, HBD 1, PSA 64.09, QED 0.73
Compound (SMILES): Cc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1
InChIKey: QJWDVKYZSLDZEF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29960 nM (pChEMBL 4.519999980926514)
Descriptors: MW 276.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIKey: QTVFNUICLHWCHG-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  22340 nM (pChEMBL 4.651000022888184)
Descriptors: MW 490.39, ALogP 5.16, HBA 6, HBD 1, PSA 98.26, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: RAXYEQBTKGREFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.35, ALogP 4.09, HBA 5, HBD 1, PSA 79.58, QED 0.58
Compound (SMILES): Cc1c(-c2cc(O)n(-c3ccccc3)c2O)[nH]n(-c2ccccc2)c1=O
InChIKey: NFHYOVQGDCKNMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 3.34, HBA 5, HBD 3, PSA 83.18, QED 0.53
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: MOOCVPIIYVOPOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.32, ALogP 3.62, HBA 6, HBD 1, PSA 80.97, QED 0.75