lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)C(O)c1ccccc1
InChIKey: TWQZWFXUEHGDSY-KNTRCKAVSA-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 294.35, ALogP 2.58, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: JVWJDBLFPOGJGF-DTQAZKPQSA-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 303.38, ALogP 3.73, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: LDQXAOQVUJRIDO-NGYBGAFCSA-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 406.19, ALogP 2.2, HBA 6, HBD 1, PSA 113.11, QED 0.27
Compound (SMILES): CCN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: GMGZVTAXWYBZQJ-PEZBUJJGSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.42, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(/O)OCC
InChIKey: YWWRDQDXYDNHQX-FYWRMAATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1ccc(/C=N\Nc2ccccn2)c(OC)c1
InChIKey: VCBFABXCFGIWDO-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: HIPYUXUBNFJHJU-QPLCGJKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.61, ALogP 3.39, HBA 9, HBD 1, PSA 133.5, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: KVTHRYYEAVTAKK-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.41, ALogP 3.61, HBA 7, HBD 1, PSA 115.31, QED 0.3
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)c1
InChIKey: PLNQMSIQYKWGJI-DHRITJCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.5, ALogP 2.86, HBA 8, HBD 2, PSA 115.32, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc(N/N=C/c2ccccc2)c1
InChIKey: YGQMRHVBSZEJBJ-VCHYOVAHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 264.25, ALogP 4.15, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIKey: YBDUAMLADRBNIB-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.4, ALogP 1.88, HBA 7, HBD 1, PSA 85.7, QED 0.39
Compound (SMILES): CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1.Cl
InChIKey: GZANBZIFRURNKS-MWMYENNMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.68, ALogP 2.28, HBA 4, HBD 3, PSA 64.85, QED 0.42
Compound (SMILES): O=C(N/N=C\c1coc2ccccc2c1=O)c1ccco1
InChIKey: QPWYTVJOHDQBDN-PXNMLYILSA-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 282.25, ALogP 2.15, HBA 5, HBD 1, PSA 84.81, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1
InChIKey: OCRDUIJYEBHFNP-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 1.58, HBA 5, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): O/N=C1\CCCCc2ccccc21
InChIKey: ADICYZCHPFSRFC-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.23, ALogP 2.59, HBA 2, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: WIJUPWFMZGWZRG-DYTRJAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccs1
InChIKey: FJLQPCRQLSAFGY-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOBPQBWBWAERDT-CIAFOILYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.4, ALogP 3.43, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIKey: XYFAJWUSZUVHIP-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.34, ALogP 1.54, HBA 5, HBD 2, PSA 71.66, QED 0.61
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3ccc(C)o3)C(=O)N2CC(C)C)cc1
InChIKey: ZVADKSUXXXGOOQ-HVEIJDALSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 4.86, HBA 5, HBD 0, PSA 55.04, QED 0.71
Compound (SMILES): CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1OCC(=O)O
InChIKey: CLULTQBTYJWINS-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.79, ALogP 3.65, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1
InChIKey: PJDJXYFQRBXBFX-DHDCSXOGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.43, ALogP 3.28, HBA 5, HBD 1, PSA 46.39, QED 0.54
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1
InChIKey: NCAMWRRUJCGZPI-PKAZHMFMSA-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 459.5, ALogP 4.42, HBA 6, HBD 2, PSA 106.09, QED 0.21
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1
InChIKey: FFRBDQWUCNLGLB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: SDLOSIWQGIOWEX-NVJOKUIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.47, ALogP 4.12, HBA 6, HBD 2, PSA 76.88, QED 0.33
Compound (SMILES): C(=N/Nc1nn[nH]n1)\c1ccccc1
InChIKey: JMOPXACZQKGJNN-RMKNXTFCSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: In Vitro Assay: Test compounds (from DMSO stock solutions) were added to (final concentrations) 20 ug/ml enzyme solution (human, mouse or rat recombinant CSE) plus 50 uM PLP in assay buffer (100 mM potassium phosphate pH 7.6) in 96 well plates in total volume of 190 ul. Plates were incubated for 30 minutes at room temperature before the addition of 10 ul of 200 mM (20× final in assay buffer) DL-Homocysteine substrate to each well. Plates were incubated at 37 C for 3 hours. 50 ul 20 mM DMPDA in 7.2N HCl was added to each well followed by 50 ul 30 mM FeCl3 in 1.2N HCl. Plates were incubated for 10 minutes with shaking at room temperature and then absorbance at 671 nm read in Promega GloMax microplate reader.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 188.19, ALogP 0.65, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ADPPCBHJHMDFHW-PDGQHHTCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.3, ALogP 3.51, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1
InChIKey: JLIGEMBNADNKAK-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1
InChIKey: CFRJVUZGMUSBHO-VXLYETTFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.34, ALogP 2.13, HBA 7, HBD 2, PSA 128.44, QED 0.41
Compound (SMILES): COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: WZAAGQKCHACYHP-YSMPRRRNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.46, ALogP 3, HBA 6, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1
InChIKey: RWGFQNBYOYUCIU-ZROIWOOFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 1.12, HBA 4, HBD 1, PSA 68.49, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1
InChIKey: MONIZKDGSOVJSD-RCCKNPSSSA-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 455.54, ALogP 3.78, HBA 6, HBD 1, PSA 76.6, QED 0.51
Compound (SMILES): CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UFKAWKPRQKMKDU-FYWRMAATSA-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 345.26, ALogP 3.29, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIKey: VUIKSCNZISZPCD-OEAKJJBVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.46, ALogP 2.9, HBA 6, HBD 2, PSA 92.26, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IKKKZBSPJWVTJY-LFIBNONCSA-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 = 39260 nM (pChEMBL 4.409999847412109)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 1, PSA 62.88, QED 0.87
Compound (SMILES): C/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1
InChIKey: KCBFTSOINRMBJZ-FBMGVBCBSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.87, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIKey: WQYBSIXJRLJKJP-OMCISZLKSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 869.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.4, ALogP 1.49, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1
InChIKey: LOXHQRONANXMPA-PXLXIMEGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.47, ALogP 3.7, HBA 5, HBD 1, PSA 63.16, QED 0.57
Compound (SMILES): CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: UCYLZPBYKHEDGP-DHRITJCHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.39
Compound (SMILES): COc1cc(Br)cc(/C=N\c2cccc(C(F)(F)F)c2)c1O
InChIKey: ABXMVSRKEJYYIC-ZBKNUEDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.16, ALogP 4.93, HBA 3, HBD 1, PSA 41.82, QED 0.77
Compound (SMILES): Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1
InChIKey: YBCONZVUKUFMEV-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.38, ALogP 2.51, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1
InChIKey: TYQXGZQTDMJADN-HEHNFIMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 2.84, HBA 6, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl
InChIKey: CTEVVGAECWBNSP-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.74, ALogP 4.24, HBA 5, HBD 1, PSA 80.42, QED 0.34
Compound (SMILES): CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=NCCN1
InChIKey: OCULNCOAZKRYLE-WOJGMQOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.37, ALogP 2.21, HBA 4, HBD 1, PSA 39.99, QED 0.65
Compound (SMILES): COc1ccccc1/N=C1\SC(C)CN1C(=O)C1CCC1
InChIKey: BJFNFLHTWLZHFS-MSUUIHNZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIKey: ARRHTJXBWDYMTK-PXLXIMEGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.52, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.I
InChIKey: JHLNYNQTTUUNTO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1
InChIKey: XOXOGWHRRDLQMJ-AFUMVMLFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.42, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: KRAXNCNXVYNIKJ-VCHYOVAHSA-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 324.41, ALogP 2.93, HBA 6, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DCVHIRLMZUUDEG-JOEZZVDMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1
InChIKey: JESWWKBWGVYTIC-OEAKJJBVSA-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 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1
InChIKey: VFYVXUGWRNWRCS-BUVRLJJBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 4.9, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: DKGGXSRZRBVNOU-OQLLNIDSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIKey: VSMQSUVRUZWDCC-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.79, ALogP 3.74, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: TTZQBZLVDIWQQY-YAXRCOADSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.3, ALogP 1.32, HBA 9, HBD 0, PSA 113.26, QED 0.38
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: BBYRIVDZEPWWFW-ZBJSNUHESA-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 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: WRKGUVAXLIASQU-NHDPSOOVSA-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 393.36, ALogP 3.14, HBA 7, HBD 1, PSA 116.2, QED 0.4
Compound (SMILES): C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIKey: GCVJWKDLOOBZOI-NDENLUEZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.3, ALogP 1.64, HBA 6, HBD 1, PSA 72.39, QED 0.39
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(Br)cc2)c1O
InChIKey: XXKAPYBGSWCLFA-CNHKJKLMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1
InChIKey: ZQCSVSUWNPYHQZ-WOJGMQOQSA-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 302.76, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1
InChIKey: HDVJJSVOZUJWOG-SRZZPIQSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.35, ALogP 2.67, HBA 7, HBD 1, PSA 103.02, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YMXPRQQHKZCVOY-YDZHTSKRSA-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 376.41, ALogP 3.82, HBA 5, HBD 2, PSA 84.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1
InChIKey: MAOYSSCBXUUFQL-CVKSISIWSA-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 466.61, ALogP 3.94, HBA 5, HBD 1, PSA 83.77, QED 0.42
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccccn1
InChIKey: SGSPROIRLDALLE-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.14, ALogP 3.29, HBA 3, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O
InChIKey: HGCGRFPGSORZEN-VXLYETTFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.37, ALogP -0.03, HBA 8, HBD 1, PSA 103.28, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: GTHDNWWPSLNDPT-YDZHTSKRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: BPWPDBQKMAKHJI-XAWLFGKHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 562.66, ALogP 4.07, HBA 10, HBD 1, PSA 123.14, QED 0.1
Compound (SMILES): O=C(CO/N=C/c1ccc2c(c1)OCO2)Nc1cccc(Br)c1
InChIKey: QMWJWOTXYXRCMG-QGMBQPNBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.19, ALogP 3.17, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: AHYPQQDJTFMEJW-VGOFMYFVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.33, ALogP 2.76, HBA 5, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(C)C1=S
InChIKey: WJFRXVLFWDAQCL-OHCYLCFFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.57, ALogP 0.94, HBA 7, HBD 0, PSA 48.79, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NTFIDZRYJAJSIT-JAIQZWGSSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.85, ALogP 3.05, HBA 5, HBD 2, PSA 96.44, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1cccs1
InChIKey: FLHXICQAXOPOAX-DEDYPNTBSA-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 352.42, ALogP 4.42, HBA 6, HBD 1, PSA 59.92, QED 0.31
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC
InChIKey: WSNFWXSZPNRVJX-NOQVSKCTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.53, ALogP 2.72, HBA 6, HBD 1, PSA 75.93, QED 0.53
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCC(N)=O
InChIKey: DHBHREXEVRULFF-QFEZKATASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 403.44, ALogP 2.99, HBA 5, HBD 2, PSA 103.01, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(OC)cc2)cc1
InChIKey: ASJYKIRSFVJRHQ-BKUYFWCQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.4, ALogP 3.2, HBA 4, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): O=C(O)/C(=C\C(=O)c1ccccc1)Nc1ccccc1
InChIKey: YHFPFWGKTZTMBI-SDNWHVSQSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.28, ALogP 2.95, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: TVADFMSOCYRRNB-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.41, ALogP 4.84, HBA 5, HBD 0, PSA 51.55, QED 0.38
Compound (SMILES): Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C
InChIKey: VKTVDNLZLXGAEM-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.38, HBA 6, HBD 0, PSA 63.63, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2cccs2)c(C)c1[N+](=O)[O-]
InChIKey: XRTNNKAOVLZBAZ-AWNIVKPZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.33, ALogP 1.62, HBA 7, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2)cc1
InChIKey: QIMVLNZYLGDHGO-RCCKNPSSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.78, ALogP 3.72, HBA 7, HBD 1, PSA 94.42, QED 0.8
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1
InChIKey: MFCAPTDVCVBYBD-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 244.25, ALogP 2.1, HBA 5, HBD 2, PSA 74.83, QED 0.64
Compound (SMILES): COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1O
InChIKey: ZIVUWSQENFGCPQ-AERZKKPOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.73, ALogP 3.92, HBA 6, HBD 2, PSA 75.97, QED 0.61
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)ccc1O
InChIKey: PDDCKEDFQSLYSS-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.33, ALogP 1.62, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1c(N)c(=O)oc2ccccc12
InChIKey: UAGLIIBCANVXKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 2, PSA 68.26, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: QQBKZPLGKBYNRX-GKHFXRNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.56, ALogP 5.07, HBA 5, HBD 1, PSA 62.77, QED 0.56