lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: QJWBZQZVUXWOBE-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 364.81, ALogP 3.6, HBA 4, HBD 3, PSA 96.63, QED 0.25
Compound (SMILES): CCCc1cc(O)nc(SCCOc2ccc(Cl)cc2)n1
InChIKey: XGRWVCJVRGGKOQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.83, ALogP 3.96, HBA 5, HBD 1, PSA 55.24, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc21
InChIKey: WUVVBFXXIYVICI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.33, ALogP 3.83, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1Cc1ccco1
InChIKey: WTMFSCBZVHLCCH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.38, ALogP 3.12, HBA 6, HBD 0, PSA 66.37, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(S(=O)(=O)c4ccccc4)c3n2)c1
InChIKey: BYIOHCMQONTNDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.41, ALogP 4.26, HBA 6, HBD 0, PSA 73.56, QED 0.48
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1
InChIKey: LCIDRWKZDUPVQB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.56, ALogP 4.64, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1.Cl
InChIKey: LDMXZMFBZUFOBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: LFVIVRYHSVBVAI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 484.53, ALogP 3.51, HBA 8, HBD 4, PSA 150.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: ARWIDGMDPXFYEV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.91, ALogP 3.45, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): CCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1
InChIKey: ZDGOXDDEKRMVBJ-ZHACJKMWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.5, ALogP 4.63, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: JXZJFTNYVURTJE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 345.4, ALogP 3.41, HBA 5, HBD 1, PSA 81.53, QED 0.64
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIKey: GZVVFZZJNHFPPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.41, ALogP 1.05, HBA 7, HBD 1, PSA 99.4, QED 0.69
Compound (SMILES): O=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1
InChIKey: YJPACONMAPLZSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.42, ALogP 3.48, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
InChIKey: CQMBETNXXRVNKZ-HFIKFMIISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1
InChIKey: BMCWMYPABJUJAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.39, ALogP 1.02, HBA 11, HBD 2, PSA 129.55, QED 0.62
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1c1cccnc1
InChIKey: QMNWXSUUWIKMAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.44, ALogP 5.32, HBA 5, HBD 0, PSA 63.39, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIKey: CVVVAXXFINRDLE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.83, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCOCC1
InChIKey: UGFFUSOWKLXVLH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.48, ALogP 3.06, HBA 6, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: HDIRSVJGBJGHFV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.37, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1
InChIKey: RYJAPIBOQYMFQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.49, ALogP 2.45, HBA 7, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): CCc1nn2cc(-c3ccccc3)nc2s1
InChIKey: CSSSOHYFELMBPW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 229.31, ALogP 3.02, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): C=CCSc1nnc2c3cccc(C)c3nc-2[nH]1
InChIKey: DSNPRSDQOUSZDD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.33, ALogP 3.04, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CCCCOC(=O)CNc1nnc(S)nc1O
InChIKey: UWOCUWLSBMSEME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.3, ALogP 0.62, HBA 8, HBD 3, PSA 97.23, QED 0.39
Compound (SMILES): CC1(C)CC(=O)CC2(C1)NCC(c1ccccc1Cl)c1c2[nH]c2ccccc12.Cl
InChIKey: YMGKFCVGGJSDRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.93, ALogP 5.53, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIKey: OUCMMMUWSKLBRL-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  4247 nM (pChEMBL 5.372000217437744)
Descriptors: MW 434.24, ALogP 2.61, HBA 7, HBD 0, PSA 82.14, QED 0.39
Compound (SMILES): O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(O)cc1
InChIKey: DELXDGQGKHWAPA-ZSOIEALJSA-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 310.27, ALogP 2.64, HBA 6, HBD 1, PSA 102.03, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)cc1Cl
InChIKey: JJXLXZXTPJZPFL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.89, ALogP 3.75, HBA 3, HBD 2, PSA 44.7, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12
InChIKey: RPBASTOVYMQETD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.46, ALogP 4.8, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1c1cccs1
InChIKey: PPAWOMWZJDVSEW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.4, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: HEROYCYJPFRIST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.28, ALogP 2.42, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-XYOKQWHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: OBFVZGKWVQGPIN-YBEGLDIGSA-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 393.37, ALogP 4.77, HBA 5, HBD 1, PSA 92.69, QED 0.46
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AZIQFIZOMWOWDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.44, ALogP 5.34, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O
InChIKey: JFQASHVZFSYYCB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.83, ALogP 5.37, HBA 4, HBD 1, PSA 48.19, QED 0.77
Compound (SMILES): CCCN(CC1CC1)C(S)=Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHKYIVDWFANOCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.49, ALogP 5.52, HBA 2, HBD 1, PSA 24.83, QED 0.41
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIKey: NMYINRCYJSZHED-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.35, ALogP 1.85, HBA 5, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1
InChIKey: GONIMFPPDQNSSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.41, HBA 6, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(=N)s1.Cl
InChIKey: YEOMTTHCNUMGKJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.26, ALogP 2.7, HBA 5, HBD 2, PSA 70.77, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CC1
InChIKey: IULPCXYWPOHHIC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 3.85, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]c(-c4ccccc4)nc32)o1
InChIKey: SZQRZRLGUDVNFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCOc1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: VJVMPYUTDDSQEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 2.45, HBA 7, HBD 2, PSA 101.57, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)C=CC2=O)n1
InChIKey: BMVFUPMFDXZCPE-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 218.22, ALogP 0.35, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COCCNC(=O)c1cc(-c2ccccc2OC)on1
InChIKey: ULAIMERULBGRQV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: PSEILGFONRWDBD-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.33, ALogP 5.18, HBA 4, HBD 0, PSA 61.98, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: GLVBTYQZFJNXBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 19872.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.37, ALogP 2.54, HBA 6, HBD 1, PSA 93.14, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: GOEUUEGNHMHLNU-VWLOTQADSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 524.62, ALogP 4.82, HBA 5, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: QPFUYWBAIYEUIE-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 489.58, ALogP 3.44, HBA 9, HBD 1, PSA 113.41, QED 0.46
Compound (SMILES): CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: XRGUCZQJNYDYCA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.78, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1
InChIKey: OOOJHZFXPHJLDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 4.91, HBA 8, HBD 0, PSA 70.15, QED 0.31
Compound (SMILES): Cc1ccsc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: WBKKVKRUCJMVHX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1
InChIKey: OYQJNUZLJJABAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.49, ALogP 4.85, HBA 3, HBD 1, PSA 28.41, QED 0.56
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BWOQIIJZDUKDPB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 426.9, ALogP 4.76, HBA 5, HBD 0, PSA 81.27, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F
InChIKey: NEFNHDKUCIZDQT-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 429.24, ALogP 3.39, HBA 8, HBD 1, PSA 150.91, QED 0.36
Compound (SMILES): c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIKey: SWIWCZQXJGIMDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.43, ALogP 3.75, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: RTCFCSGOPTVXMC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466, ALogP 3.06, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: UYBKIDBXIWDHQS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.43, ALogP 3.44, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: KRFPREPGGHPLOB-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 = 35880 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.7, ALogP 1.94, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: AUDOEQZVGSMPAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.52, ALogP 5.37, HBA 6, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21
InChIKey: RGGQATPNYAZVSI-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 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIKey: UZWRIBAWYHQMRF-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8854 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.25, ALogP 1.57, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: WNVMTNHPFYTUMJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: CAVSMWZXLLQLHG-RUDMXATFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.36, ALogP 3.12, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIKey: QLJDCLQNSDWNPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.46, ALogP 3.43, HBA 7, HBD 0, PSA 69.26, QED 0.38
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-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 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1
InChIKey: WODFSOINNKYXKE-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: BONWQBKNEKBTQU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  843 nM (pChEMBL 6.073999881744385)
Descriptors: MW 393.4, ALogP 2.59, HBA 8, HBD 0, PSA 93.86, QED 0.49
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCCC1
InChIKey: MPSXFTAQJGENLM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.58, ALogP 5.33, HBA 5, HBD 1, PSA 66.83, QED 0.43
Compound (SMILES): CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O
InChIKey: NELKCNYFCQOAKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 30764 nM (pChEMBL 4.510000228881836)
Descriptors: MW 340.4, ALogP 3.57, HBA 4, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: LQHZUMXSAFUINS-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 388.38, ALogP 4.05, HBA 5, HBD 2, PSA 101.4, QED 0.38
Compound (SMILES): ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
InChIKey: LHPSJUQKLJEKHT-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.21, ALogP 2.32, HBA 8, HBD 0, PSA 87.2, QED 0.51
Compound (SMILES): CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIKey: YSTYEXYMEUJSIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.37, ALogP 3.62, HBA 4, HBD 1, PSA 68.54, QED 0.94
Compound (SMILES): COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
InChIKey: YDQGXXNEBYANBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.45, ALogP 3.85, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
InChIKey: XRSJPTLZINOZRY-DEDYPNTBSA-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 447.61, ALogP 6.02, HBA 5, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): N#C/C(=C(/O)Cc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: FEWYUWSJACJOAP-ZPHPHTNESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 5.48, HBA 4, HBD 1, PSA 56.91, QED 0.4
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCC1
InChIKey: YSWNKYJWULCQJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.47, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.69
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1
InChIKey: JAKMBNUDCZLPEN-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 433.58, ALogP 4.69, HBA 6, HBD 1, PSA 106.8, QED 0.69
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCOCC1
InChIKey: HSFMETJHHSSNFA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.41, ALogP 4.22, HBA 7, HBD 0, PSA 74.03, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: NCBRALFCYSOUAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 4.43, HBA 6, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): Br.c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: XXNQBELYWFNZMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.4, ALogP 3.7, HBA 5, HBD 2, PSA 49.31, QED 0.85
Compound (SMILES): Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12
InChIKey: ZPZZURAYIBANDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.23, ALogP 5.53, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Br)cc2)c1
InChIKey: HBWUGAAVWDYARF-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 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.3, ALogP 4.11, HBA 7, HBD 0, PSA 79.65, QED 0.43
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: LIDGBHHIDCUGNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 547.68, ALogP 5.29, HBA 6, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1
InChIKey: IFILBHDDPOBAQB-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 420.48, ALogP 1.9, HBA 10, HBD 2, PSA 132.13, QED 0.52
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O
InChIKey: OBKLARTXYAMGCS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 558.53, ALogP 4.97, HBA 8, HBD 1, PSA 80.12, QED 0.23
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)C1
InChIKey: PWKBDCIERNLGTQ-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 380.56, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCn1c(-c2ccccc2)cnc1S
InChIKey: PQMVYAZFMXJQOM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 33744 nM (pChEMBL 4.46999979019165)
Descriptors: MW 204.3, ALogP 2.86, HBA 3, HBD 1, PSA 17.82, QED 0.74
Compound (SMILES): CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIKey: UFQIPMUNOULXCA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53