lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)c2cccnc2)o1
InChIKey: BGVUOZUHJNDGSD-SRZZPIQSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.36, ALogP 3.63, HBA 6, HBD 1, PSA 110.63, QED 0.42
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1
InChIKey: YDRNAKZWZGUISL-KEBDBYFISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.25, ALogP 2.44, HBA 4, HBD 2, PSA 90.87, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1
InChIKey: PLAHKHBHZRLPII-LICLKQGHSA-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 318.17, ALogP 3.95, HBA 3, HBD 0, PSA 38.66, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O
InChIKey: GLKKKGCVBGIVLP-WGOQTCKBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.46, ALogP 4.29, HBA 6, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: GYURXRSEDUYWHF-VXLYETTFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 325.76, ALogP 2.89, HBA 4, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: QLKDSBPPFVLSPJ-FYJGNVAPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.32, ALogP 3.9, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccccc1Br
InChIKey: FTNLIDKYXPBJMD-ZMOGYAJESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.28, ALogP 3.84, HBA 6, HBD 1, PSA 89.88, QED 0.26
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccccc1)CN=3)C(=O)N2
InChIKey: FHWHSXLJJXUTPV-VLGSPTGOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 1.73, HBA 6, HBD 1, PSA 66.7, QED 0.69
Compound (SMILES): COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1cccs1
InChIKey: JGGAZCMRXUBPAS-QZQOTICOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.54, ALogP 4.72, HBA 5, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): Cc1ccc(N/N=C/c2cccnc2)cc1.Cl
InChIKey: RAPWNSSIUAPRRS-GYVLLFFHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.27, ALogP 2.84, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl
InChIKey: VLTDISXDEQPOHN-JSSTZBRYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.29, ALogP 1.23, HBA 6, HBD 3, PSA 96.91, QED 0.37
Compound (SMILES): COc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(O)c1Br
InChIKey: OUCONWFDDMSUDD-UFWORHAWSA-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 484.17, ALogP 4.36, HBA 7, HBD 2, PSA 72.53, QED 0.43
Compound (SMILES): CC(=O)N(C)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: PGOPGDACDQVNKB-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 4.28, HBA 3, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])s3)c2cc1C
InChIKey: YPXFGESVIKJONY-FRKPEAEDSA-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 300.34, ALogP 3.51, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: XNKPVKFOSIDOIX-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.29, ALogP 3.39, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: WHQVUQZVIMLTTA-HYARGMPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.41, ALogP 3.1, HBA 7, HBD 1, PSA 107.99, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: RVOOLNVVFOCGTD-FSJBWODESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.52, ALogP 3.65, HBA 9, HBD 2, PSA 123.46, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIKey: IQFGCAZATSKXLR-ZBJSNUHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: LKQWADDDIPXNAL-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: FEVGHCUIIGYNQW-KGENOOAVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.42, ALogP 1.34, HBA 5, HBD 2, PSA 102.31, QED 0.46
Compound (SMILES): CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)OCCO1
InChIKey: LYHSTEAWGQQMAT-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.28, ALogP 0.61, HBA 8, HBD 3, PSA 143.52, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)s2)n[nH]1
InChIKey: UJHYFHCCJUBBOS-CAOOACKPSA-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 376.24, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: LTHPCPFIMLNBFX-YDZHTSKRSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: QQBHYGJZFSQZCQ-JYRVWZFOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.27, ALogP 2.24, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1CCCN=2
InChIKey: BUSMPEGMXHJTDS-KPKJPENVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.33, ALogP 0.49, HBA 6, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)n1
InChIKey: LLFRTMATWQEABT-YDZHTSKRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.3, ALogP 4.5, HBA 4, HBD 1, PSA 63.58, QED 0.47
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)n1
InChIKey: BFERMMVCYHYVSZ-GIJQJNRQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.3, ALogP 3.34, HBA 6, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): Oc1c(Br)cc(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c1Br
InChIKey: MMXDBPXQWPQIGR-AUEPDCJTSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.15, ALogP 5.92, HBA 4, HBD 3, PSA 81.5, QED 0.31
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1Cc1ccccc1
InChIKey: SJQLASXYMUQVBO-NBVRZTHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 2.76, HBA 5, HBD 1, PSA 93.18, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1O
InChIKey: QENFGZLLWWLTAV-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 2.04, HBA 5, HBD 3, PSA 99.6, QED 0.51
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ULZOVHDYBVKSJL-HYARGMPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.51, ALogP 1.5, HBA 8, HBD 1, PSA 115.76, QED 0.47
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1ccc(O)cc1
InChIKey: DSFPSLXHHMJFIV-LVZFUZTISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 3.93, HBA 6, HBD 2, PSA 88.35, QED 0.43
Compound (SMILES): C/N=C(/c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S
InChIKey: MMXXOTUUIBIPNE-PTNGSMBKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.41, ALogP 3.46, HBA 8, HBD 0, PSA 61.39, QED 0.41
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccncc1
InChIKey: JPFPGPIRWSLVLC-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 2.87, HBA 5, HBD 1, PSA 67.24, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O
InChIKey: FHMBUCAZNBSCNG-LQKURTRISA-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 455.51, ALogP 5.17, HBA 6, HBD 2, PSA 93.04, QED 0.3
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(O)cc1
InChIKey: FXOVBPVLTRSFIK-NTEUORMPSA-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 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.31
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(F)cc2)CC1
InChIKey: LWVSXIDNTIJGIW-FYJGNVAPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 385.4, ALogP 2.25, HBA 6, HBD 1, PSA 91.08, QED 0.48
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC
InChIKey: DIFTYWFUHVLWNQ-WOJGMQOQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.34, ALogP 3.24, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=S)=C1O
InChIKey: LDHVPJUNVMYGKG-CNHKJKLMSA-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 = 7508 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.38, ALogP 2.05, HBA 6, HBD 3, PSA 110.08, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(Br)cc2)c1
InChIKey: AVYPWHNNJIRTFN-FYJGNVAPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 494.44, ALogP 3.91, HBA 7, HBD 1, PSA 80.45, QED 0.4
Compound (SMILES): CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12
InChIKey: YNVOFVVOTHCGJD-OQLLNIDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.43, ALogP 1.87, HBA 7, HBD 0, PSA 73.8, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1
InChIKey: WCYAIURDYHCKOE-SFQUDFHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 366.51, ALogP 2.57, HBA 4, HBD 2, PSA 73.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1
InChIKey: NPJHYVAHWILMDP-QOCHGBHMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.49, ALogP 4.34, HBA 3, HBD 2, PSA 45.65, QED 0.64
Compound (SMILES): COCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccnc1
InChIKey: BIWRARHVOZJWIM-JZJYNLBNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.31, ALogP 4.25, HBA 5, HBD 0, PSA 39.41, QED 0.65
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(C)cc1
InChIKey: JVZFFWGDNCFCIS-UKTHLTGXSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.28, ALogP 0.7, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C2Nc3ccc(/C(C)=N/NC(=O)C(OC)c4ccccc4)cc3C3C=CCC32)cc1
InChIKey: BKAIZLBGUQUUEI-HNSNBQBZSA-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 = 35173 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.61, ALogP 5.53, HBA 6, HBD 2, PSA 89.02, QED 0.19
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: IOCGUKOUGPGNMV-UDWIEESQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: VYAOOOPDXHONER-RCCKNPSSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.43, ALogP 3.36, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): Cc1c(NC2=CC(=O)CC(C)(C)C2)ccc([N+](=O)[O-])c1C
InChIKey: QJKHGXGCVZOELD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.35, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1
InChIKey: HKUYDSYFHQFQOK-UBKPWBPPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.14, ALogP 3.53, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: VIPPXOKBHLPGHE-VULFUBBASA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.95, ALogP 5.02, HBA 8, HBD 1, PSA 73.78, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1
InChIKey: RDCSKINXPSIXCK-AJBULDERSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.55, ALogP 5.21, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2)n1
InChIKey: AYTYJXVNZZYPMI-NTEUORMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.54, HBA 4, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): CCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: OLXFRYCORSVBQP-XDOYNYLZSA-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 414.53, ALogP 3.2, HBA 5, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: QPNATJLXVLEULU-JZJYNLBNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 1.68, HBA 7, HBD 0, PSA 95.03, QED 0.52
Compound (SMILES): COc1ccc(C/N=C\c2c(O)[nH]c3ccccc23)cc1
InChIKey: FQMWFLQACHRCLT-WQRHYEAKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 3.5, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: DDTSGEAYBAKTKP-UFFVCSGVSA-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 377.51, ALogP 4.4, HBA 6, HBD 0, PSA 72.8, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIKey: MPJBPWFCWDGQDX-OVCLIPMQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.34, ALogP 1.83, HBA 8, HBD 2, PSA 165.04, QED 0.44
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: WAIOMIGUMKFHBV-TURZUDJPSA-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 569.71, ALogP 3.03, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1
InChIKey: MMZJENFLNKIQJL-DJKKODMXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.37, ALogP 2.93, HBA 7, HBD 4, PSA 119.31, QED 0.33
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2nccnc12
InChIKey: DSOZIFRJKPWNTI-VXLYETTFSA-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.31, ALogP 2.95, HBA 5, HBD 2, PSA 78.85, QED 0.45
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: XATIRSXRTZVQLA-YIXHJXPBSA-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  3896 nM (pChEMBL 5.408999919891357)
Descriptors: MW 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccc(Cl)cc1)=C\c1ccco1
InChIKey: KZFXDCIAPZVLPN-SLCIPMMZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.83, ALogP 4.42, HBA 6, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl
InChIKey: YBOPKSXAQGYWPU-OVCLIPMQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3191 nM (pChEMBL 5.5)
Descriptors: MW 292.68, ALogP 3.85, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccc2ccccc12
InChIKey: MUEJPLOMHIPDET-FYJGNVAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.43, ALogP 4.87, HBA 4, HBD 1, PSA 30.18, QED 0.42
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1
InChIKey: FLDNJAIKKISQOB-CMDGGOBGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1
InChIKey: ONVAZOFSMZWKGM-LICLKQGHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 4.43, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1OC.O=S(=O)(O)O
InChIKey: GVCIXEIHDAUBCZ-NWBUNABESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1
InChIKey: AZPJXZMRNIYUPF-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.3, ALogP 1, HBA 6, HBD 0, PSA 55.54, QED 0.77
Compound (SMILES): FC(F)Oc1ccc(/C=N/n2c(S)nnc2Cc2ccc(Br)cc2)cc1
InChIKey: MTOLHBJBDYZERN-UFFVCSGVSA-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 439.29, ALogP 4.4, HBA 6, HBD 1, PSA 52.3, QED 0.46
Compound (SMILES): CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccc(Br)cc1)OCO2
InChIKey: IEVHODFYIVWABZ-WYMPLXKRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 490.35, ALogP 3.36, HBA 6, HBD 1, PSA 89.46, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: DSFSBDBVZWPZRD-LICLKQGHSA-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 283.29, ALogP 1.96, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): COc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1
InChIKey: MKWJEACOGUULPU-LZYBPNLTSA-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 267.29, ALogP 3.03, HBA 4, HBD 2, PSA 70.5, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIKey: PYAMNADAQIAPDC-WSDLNYQXSA-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 379.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GFXCXLANLQRORB-LZYBPNLTSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5337 nM (pChEMBL 5.269999980926514)
Descriptors: MW 332.34, ALogP 1.54, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CN(C(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccccc1
InChIKey: NBFUTRHFZTUZSC-VULFUBBASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.31, ALogP 4.27, HBA 4, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-RGVLZGJSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nc3ccccc3n3cnnc23)cc1OC
InChIKey: FARMJBPCTNAMEC-WSDLNYQXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 3.13, HBA 8, HBD 1, PSA 85.93, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(-c3ccccc3)cc2)ccc1Cl
InChIKey: RGQSZFCJTLRELQ-LPYMAVHISA-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  61460 nM (pChEMBL 4.210999965667725)
Descriptors: MW 350.81, ALogP 5.15, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC
InChIKey: CCHKFOOWXZJJFO-CAOOACKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.21, HBA 9, HBD 1, PSA 88.76, QED 0.46
Compound (SMILES): CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1
InChIKey: XIPLLUYGFSZHEW-VKFLULKFSA-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 323.42, ALogP 4.1, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccco1
InChIKey: CATWVIZUGQQYCZ-PBEGFQAWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 2, PSA 88.82, QED 0.65
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)NC2CC3C=CC2C3)cc1
InChIKey: ZSJAPTMTLGZVLC-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.44, ALogP 2.85, HBA 3, HBD 2, PSA 45.65, QED 0.38
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C
InChIKey: VXHDIPBISFRJKK-CXUHLZMHSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.81, ALogP 3.63, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)[nH]n1
InChIKey: SAGUFNOYZLINCE-ZCPHBQKFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.39, ALogP 2.81, HBA 6, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): Cc1nnc(N/N=C/c2ccco2)n1N
InChIKey: AUOBAUTVMOQJMR-BJMVGYQFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.21, ALogP 0.34, HBA 7, HBD 2, PSA 94.26, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O
InChIKey: KXVREXUAKZRPPC-RQZCQDPDSA-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 302.33, ALogP 2.96, HBA 5, HBD 2, PSA 83.91, QED 0.66
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O
InChIKey: AHZAJUMYTRKYHO-CNHKJKLMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 2.05, HBA 5, HBD 4, PSA 89.77, QED 0.39