lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1ccco1)c1ccccc1
InChIKey: PFSNGPDENSYBKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 4.02, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIKey: BJEGVOQCLGEYOM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.53, ALogP 2.52, HBA 10, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1
InChIKey: JCIVNYNONXFQPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 0, PSA 73.82, QED 0.48
Compound (SMILES): CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: VIVCAVMKYXPBHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.49, ALogP 1.92, HBA 7, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIKey: ZBBDKQDXMNTVJM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.41, ALogP 3.74, HBA 5, HBD 0, PSA 49.69, QED 0.73
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: FKFCWFJQXZJUTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.34, ALogP 3.16, HBA 4, HBD 1, PSA 59.29, QED 0.86
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2
InChIKey: ZGZIPOSMYCESCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.47, ALogP 2.19, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)Oc3ccccc3)cn2)n1
InChIKey: ZSILXSCVEFUHGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.29, ALogP 2.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: XYFDXAHWUKUJQT-QKMFDWEGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 370.54, ALogP 4.97, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3c[nH]nc3-c3ccc(F)cc3F)CC2)c1
InChIKey: CALBIKUWJJOBSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.44, ALogP 3.32, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): Oc1c(N=Nc2ccccc2)sc2ccccc12
InChIKey: NINPOLKSNFCLDI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.31, ALogP 5.02, HBA 4, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): O=C(N1CCNCC1)N1CCOCC1
InChIKey: QRFWUPFGDJAVNO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 199.25, ALogP -0.66, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1
InChIKey: QJNWXIBOFMZBEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.37, ALogP 2.65, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): O=C1CC(c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: AKKRFOUSRNAOTL-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.37, ALogP 2.39, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S
InChIKey: FQJNSPDZSOQOJQ-GQCTYLIASA-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 286.77, ALogP 1.66, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1
InChIKey: AXDVWLNNYYKALN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.4, ALogP 3.36, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F
InChIKey: HCMHOODKJMABBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.94, ALogP 4.4, HBA 6, HBD 2, PSA 107.82, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WEMJSDFAPHPUEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)NC1CC1
InChIKey: IEZJWUFIQFNBGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.28, ALogP 0.92, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1c2ccccc2Oc2ccccc21
InChIKey: ZSHXUZHGBWGPRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 5.08, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCc2cnn(C)c2)csc1C
InChIKey: RKMVKCGGUAHNCB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.37, ALogP 2.28, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Clc1ccc2nc(CSc3nnc4ccccn34)cn2c1
InChIKey: XJCDEXFLMKCIBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.79, ALogP 3.32, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: YRQIYFXJRPYZPN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 2.35, HBA 5, HBD 1, PSA 85.34, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: YSUAFCSMZSCLRM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 4.04, HBA 7, HBD 2, PSA 99.82, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1
InChIKey: OCMHLSJADDUPEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 3.99, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CCCCNC(=O)OCC(CC)NC(=O)OC(C)C
InChIKey: ZVMFHQAWQKAMSD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.36, ALogP 2.43, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CC1
InChIKey: CAHYAQGKGGCAIR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.27, ALogP 2.15, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2ccc(Cl)cc2)cc1
InChIKey: QRJKLUZVWNTEEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.88, ALogP 4.18, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: XFPKYFMNRUXDOP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.39, ALogP 3.11, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Sc1ccccc1
InChIKey: QKIRCTNYPSQZGI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.61, ALogP 4.45, HBA 6, HBD 2, PSA 101.57, QED 0.33
Compound (SMILES): CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
InChIKey: QOXYGLLNVGFXJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.5, ALogP 5.78, HBA 5, HBD 1, PSA 77.77, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)o1
InChIKey: XLKGQMJRHGUPSS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.49, ALogP 2.64, HBA 5, HBD 1, PSA 84.55, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1
InChIKey: KIZGKKTWCCXTRD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccs1
InChIKey: WLKIXCIDAIQLDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.33, ALogP 5.11, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIKey: OOAPYKLARLJPAY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.42, ALogP 2.98, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): COCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIKey: YYYOVLVFXFDHMA-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.84, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NC(=O)NCc1ccco1
InChIKey: RJALOEQNIKPQJB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.39, ALogP 3.05, HBA 8, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): CC1=CC(C)C(COC(N)=O)(COC(N)=O)C(C)C1
InChIKey: XEEHTKGDCJESKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.33, ALogP 1.79, HBA 4, HBD 2, PSA 104.64, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)o1
InChIKey: VAMKSKNLTHOIGT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.46, ALogP 3.3, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CCC(C)[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIKey: MFVFNKQIPPVICN-LGTGAQBVSA-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 382.46, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C)nc2n1
InChIKey: NLBFOTVMWLBIDC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.44, ALogP 2.2, HBA 6, HBD 0, PSA 49.56, QED 0.85
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIKey: NSHLZHMSTOYRRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 562.35, ALogP 5.43, HBA 5, HBD 1, PSA 109.62, QED 0.29
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: PNTZCOQLDAFHBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.49, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1
InChIKey: PBSQTYOYITXDDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.18, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(COC(=O)c1cccc(Br)c1)NCCc1ccc(F)cc1
InChIKey: NYNZHXAVARPJGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.21, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIKey: JSSAMZSLPDYSDC-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 439.9, ALogP 3.97, HBA 5, HBD 1, PSA 89.54, QED 0.62
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)OCO2
InChIKey: XDNXEOGLZNIQLH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.23, ALogP 1.97, HBA 6, HBD 1, PSA 103.59, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C(c1ccccc1)c1ccccc1
InChIKey: KIKNJLOFPANLQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.26, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(c1ccco1)N(CCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: LPEZOQDNQYSRLI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.33, ALogP 1.9, HBA 7, HBD 2, PSA 105.26, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN(C)Cc3ccncc3C)n2)cc1
InChIKey: RSZXYZRECQBIFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 2.86, HBA 7, HBD 0, PSA 81.35, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HGGBOQNUNSXPOZ-GDNBJRDFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 4.32, HBA 3, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): SC1=NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1
InChIKey: SEZNDJQIVBIZFH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 350.29, ALogP 3.32, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIKey: OVJROZBSCRSJQK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCn1c(C)c(P(c2ccccc2)c2ccccc2)[n+]2ccccc12.F[B-](F)(F)F
InChIKey: ULFJFNJXOMBYHF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.41, ALogP 3.31, HBA 1, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): CS(=O)(=O)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: YGLDLSMARTWODG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.44, ALogP 3.03, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1
InChIKey: MJNRSWQTQVNSFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIKey: KXZWPMIYLHXBPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.13, ALogP 4.03, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): CCn1c(=O)c(C(=O)CN2c3ccccc3CC2C)c(N)n(Cc2ccccc2)c1=O
InChIKey: FQUMTJXVALPXPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 418.5, ALogP 2.29, HBA 7, HBD 1, PSA 90.33, QED 0.62
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F
InChIKey: NOTBKCHVHDONNP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.32, ALogP 2.65, HBA 6, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1
InChIKey: CGOSMBJVGOOJRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.48, ALogP 2.5, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1
InChIKey: WQLOGZZEUSRGDC-OCCSQVGLSA-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 315.39, ALogP 3.6, HBA 3, HBD 1, PSA 41.15, QED 0.94
Compound (SMILES): COc1ccc(N(C(=O)c2cccc(OC)c2OC)C2C=CS(=O)(=O)C2)cc1
InChIKey: MBFNUSIAMCOYBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.46, ALogP 2.67, HBA 6, HBD 0, PSA 82.14, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: MVUUOFFQPAWTMQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.81, ALogP 5.35, HBA 5, HBD 2, PSA 72.09, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1
InChIKey: OYWBSWZEFCIILJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 2.39, HBA 7, HBD 1, PSA 94.59, QED 0.62
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: KAVCMDDCFVWLGH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.31, ALogP 2.95, HBA 6, HBD 2, PSA 118.25, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)c(OC)c1
InChIKey: YWDBYHUDPHQOOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.58, ALogP 6.36, HBA 7, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)c1ccc(Br)cc1
InChIKey: OBBBVJWTVAVZGI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.2, ALogP 3.74, HBA 5, HBD 1, PSA 76.49, QED 0.55
Compound (SMILES): NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: GYCQJZQRKJRYNU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.31, ALogP 0.36, HBA 6, HBD 1, PSA 89.93, QED 0.87
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)CC(C)O1
InChIKey: PSTMTKXQGWCWGT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.55, ALogP 4.28, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIKey: OSBBXKOTUVDEDW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.39, ALogP 3.16, HBA 6, HBD 1, PSA 93.3, QED 0.53
Compound (SMILES): COCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O
InChIKey: ITPYSVOUZUITQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.35, ALogP 2.11, HBA 4, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: IHXOGSAZIAZIGZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.58, ALogP 2.63, HBA 6, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1
InChIKey: RTGRXLSKHMPJJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7519 nM (pChEMBL 5.119999885559082)
Descriptors: MW 387.44, ALogP 2.25, HBA 9, HBD 2, PSA 122.68, QED 0.54
Compound (SMILES): Cc1ccc(C)c2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc12
InChIKey: OQJZMEQOSWOHKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.51, ALogP 5.24, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): O=C(Cc1nc(=O)c2ccccc2s1)Nc1ccccc1
InChIKey: FVPAGAJMZNUMER-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1
InChIKey: FHOUKTCDMZUIKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 2.59, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1
InChIKey: OVSRLXBMVMWIKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.48, ALogP 2.98, HBA 8, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21.[I-]
InChIKey: ZXDQLNZKCFSRSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.34, ALogP 3.82, HBA 2, HBD 1, PSA 29.05, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC
InChIKey: FGUCSSWHLIZSDL-UNOMPAQXSA-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 380.47, ALogP 3.73, HBA 5, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): Cc1nc2ccc(N)cc2s1
InChIKey: HFUJOSYKJMNSFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1
InChIKey: QRXATNXWXUVPJZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.91, ALogP 3.17, HBA 7, HBD 1, PSA 61.59, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21
InChIKey: MNKOBJSFMACBGK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.55, ALogP 2.65, HBA 7, HBD 2, PSA 111.43, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2CNC(c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1.Cl
InChIKey: LSXHRTMBEYBJIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.94, ALogP 5.62, HBA 4, HBD 2, PSA 74.2, QED 0.31
Compound (SMILES): Cc1cccc(N(CC(N)=O)C2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: UISOWHYXTHBNFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.42, ALogP 2.51, HBA 5, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): CC(C)C(=O)NC(=S)N1CCc2ccccc21
InChIKey: GVDKBXHEOHGAOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.35, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: BMJLWESXIKYPNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.5, ALogP 2.64, HBA 9, HBD 2, PSA 116.6, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1)O2
InChIKey: MXWYPMYQUQZCFB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 2.08, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCCc3ccccc32)c2ccccc21
InChIKey: LAIRJRWVVWAYIH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 2.9, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: DRGFPVYMKROMPL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.56, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.62