lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIKey: PYIWKBFJRKOJHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 2.47, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIKey: YJEYBDNJVOAFGB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.44, ALogP 3.69, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ONAZKRHHQUOXCZ-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1
InChIKey: KSIUNFLHQAUSED-FMIVXFBMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.29, ALogP 2.87, HBA 2, HBD 2, PSA 68.68, QED 0.65
Compound (SMILES): CCn1c(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2n(CC)c1=O
InChIKey: BNOIWMGHXJVQKG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.49, ALogP 1.56, HBA 7, HBD 1, PSA 99.4, QED 0.56
Compound (SMILES): Cc1ccc(OCCCn2c(CO)nc3ccccc32)cc1
InChIKey: XQEOBBNMUJPWHH-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 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): COC(=O)CCc1nnc(O)nc1O
InChIKey: FXKHJOGEEDBBKM-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 199.17, ALogP -0.61, HBA 7, HBD 2, PSA 105.43, QED 0.63
Compound (SMILES): O=C(CN1CCCC1)Nc1cc(F)ccc1F
InChIKey: WHCIMVKQIJJSOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.25, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1
InChIKey: CCKDEKYITNDFJH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O
InChIKey: TUMQRXXDAKPZGY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.5, ALogP 2.29, HBA 6, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): O=C(Cc1nnc(O)c2ccccc12)NCc1ccccc1
InChIKey: RPLJDKCSVMGBEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 2.19, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2)c(N)c1C#N
InChIKey: WSSJXCYPQWLVQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.26, ALogP 1.69, HBA 4, HBD 1, PSA 67.63, QED 0.82
Compound (SMILES): Oc1nc(CSc2nc[nH]n2)nc2ccccc12
InChIKey: GVEDTLGMMNINSG-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 833.02 nM (pChEMBL 6.079999923706055)
Descriptors: MW 259.29, ALogP 1.75, HBA 6, HBD 2, PSA 87.58, QED 0.7
Compound (SMILES): NC(=O)NC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: YNCBFINXNOSFCM-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.35, ALogP -1.07, HBA 8, HBD 4, PSA 155.11, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: WDXKKHCTSLAHPJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O
InChIKey: ARCRUYNKVDROBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.57, ALogP 1.35, HBA 9, HBD 0, PSA 93.33, QED 0.41
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2
InChIKey: JDJIOGOQOSIXLO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.35, ALogP 2.92, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): O=C(c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)N1CCCCCC1
InChIKey: WEIKYDVYGYJMOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.51, ALogP 3.78, HBA 4, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1
InChIKey: HYNBHAVCKOHIDZ-SDNWHVSQSA-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 295.38, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC
InChIKey: LSEROQGCBKTCNC-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 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1
InChIKey: ARALTSMXZHKZOS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.55, ALogP 3.76, HBA 4, HBD 1, PSA 40.88, QED 0.7
Compound (SMILES): COc1ccc(CN2C(S)=NC(C)(C)CC2(C)O)cc1
InChIKey: NZVULEVKYPXEPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.42, ALogP 2.67, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC
InChIKey: QJGNQJBDXJSSSR-DHZHZOJOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.44, ALogP 5.27, HBA 5, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1OC
InChIKey: BPAKSIHVBSJWKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.46, ALogP 3.22, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1
InChIKey: OJADJSOQXJNTOC-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 394.43, ALogP 2.14, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1
InChIKey: MDWLYGZQGUZJCS-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 439.54, ALogP 3.64, HBA 8, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubicin as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1.Cl
InChIKey: HTCLFLDSUCMWCI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.43, ALogP 3.11, HBA 6, HBD 1, PSA 72.17, QED 0.94
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1
InChIKey: ACRDDHHXWMDOHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.46, ALogP 1.98, HBA 9, HBD 2, PSA 115.49, QED 0.69
Compound (SMILES): Cc1ccc(CNC2=NC(=O)C(CC(=O)NCCc3ccccc3)S2)cc1
InChIKey: JXFPNHRGKZSRON-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 381.5, ALogP 2.83, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CC1CCN(C(=O)c2scc3c2OCCO3)CC1
InChIKey: DDRLGEHQIRZJQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.35, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIKey: JPFWLGPTKFZDCV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.42, ALogP 1.59, HBA 9, HBD 1, PSA 98.48, QED 0.69
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIKey: XYJNZAUZHGGXTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.5, ALogP 1.95, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
InChIKey: VPZQNPHNKQPTAR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.55, ALogP 3.9, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ABYATXRNYMANLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.45, ALogP 3.51, HBA 7, HBD 0, PSA 80.98, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)N1CCCCCC1
InChIKey: PFXIHYHFJCTHHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 1.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: AVPCCSOPUUKTNW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 515.57, ALogP 3.26, HBA 9, HBD 1, PSA 118.66, QED 0.27
Compound (SMILES): CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: XUWVMFCNHYANAL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.52, ALogP 2.04, HBA 6, HBD 0, PSA 83.72, QED 0.73
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: MYAMOLNDSQDZQK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.55, ALogP 2.46, HBA 7, HBD 1, PSA 93.23, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2n1C(=S)SC
InChIKey: RTQZMVZJAILMTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.39, ALogP 3.48, HBA 4, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): COC(C)(C)[C@]12CC(O)(C(C)C)ON1[C@H]1CCCCC1N2O
InChIKey: GGJKFZVMDVVRRE-FQSHHYAASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.43, ALogP 2.11, HBA 6, HBD 2, PSA 65.4, QED 0.83
Compound (SMILES): CSCCC(C(=O)OC1CCOC1=O)N1C(=O)c2ccccc2C1=O
InChIKey: BZKFGRNXEYERHW-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.39, ALogP 1.26, HBA 7, HBD 0, PSA 89.98, QED 0.56
Compound (SMILES): O=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21
InChIKey: LLKHKFXJLZDESS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.41, ALogP 3.62, HBA 4, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1
InChIKey: XEOGVQMTNQTIIN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.36, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: WQAVJLQLOVZDCP-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.93, ALogP 3.32, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): CCCN(CC1CC1)C(=O)CCc1nnc(C(OC)c2ccccc2)o1
InChIKey: CTKDJBDOXUGHJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.45, ALogP 3.39, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccncc2)N2CCC1CC2
InChIKey: PKYPQUFVPMYEAV-FMIVXFBMSA-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 214.27, ALogP 1.72, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): Cc1cc(N2CC(C(=O)NCc3cccs3)CC2=O)ccc1C(C)C
InChIKey: PGGKJODOYIILOE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.49, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: DCMBFPPYQLKJEX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.48, ALogP 5, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC
InChIKey: QVPOSFBYDCCCMR-DTQAZKPQSA-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 470.53, ALogP 5.02, HBA 6, HBD 0, PSA 77.43, QED 0.28
Compound (SMILES): Cn1c(-c2ccc(Br)cc2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIKey: SVBAQAIVURQFEA-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 367.25, ALogP 4.33, HBA 4, HBD 1, PSA 53.64, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: PSHOFKZUFBAFNA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.74, ALogP 1, HBA 6, HBD 1, PSA 82.33, QED 0.91
Compound (SMILES): CCCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIKey: PQZAISPUIZHRNN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.43, ALogP 3.83, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): C=C1CCN([C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)S(=O)(=O)c2ccccc21
InChIKey: ILUQJOGSKGSUSY-NRFANRHFSA-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 432.97, ALogP 4.09, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CCOc1cc(-c2cc(-c3ccccc3)nc(N)c2C#N)ccc1O
InChIKey: FHETWNQRNKXWAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 3.97, HBA 5, HBD 2, PSA 92.16, QED 0.75
Compound (SMILES): Fc1ccc(C(CCNCc2ccccn2)c2ccc(Cl)cc2)cc1
InChIKey: VJAJIMJRYVDRPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.86, ALogP 5.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccco1
InChIKey: HOPNWACUFFMUGU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.47, ALogP 2.72, HBA 7, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): O=C(NCc1cccs1)C(Cc1ccccc1)n1cccc1
InChIKey: APFPTBXLYNLAKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.42, ALogP 3.65, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIKey: VLDAJZWICDAASG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 545.39, ALogP 4.03, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): CCc1c(C)sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O
InChIKey: UXJAYJISQIRZLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.42, ALogP 2.08, HBA 7, HBD 2, PSA 133.15, QED 0.6
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2C)c1
InChIKey: OAWJFUBASNIYNT-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 450.58, ALogP 4.21, HBA 4, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC
InChIKey: SURIKKMAJFAWRM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.56, ALogP 3.86, HBA 7, HBD 0, PSA 84.86, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(F)cc2F)nc1CN1CCCC1c1nccs1
InChIKey: JSGLPQPUQCAJGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.42, ALogP 4.72, HBA 5, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1
InChIKey: CHERUBJRJGWGFE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1
InChIKey: KYCNNXOMFXBVGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.39, ALogP 0.27, HBA 8, HBD 0, PSA 96.6, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: GORIWEHVNUEAHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.58, ALogP 2.72, HBA 6, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: PIMNHOYSPVIZMY-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 441.44, ALogP 4.8, HBA 7, HBD 0, PSA 104.33, QED 0.18
Compound (SMILES): CNCCCc1n[nH]c(N)c1C#N
InChIKey: FJYUWIMEBHUCPT-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 179.23, ALogP 0.02, HBA 4, HBD 3, PSA 90.52, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1
InChIKey: CMQZEGVZKDLBAA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.41, ALogP 2.23, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): COc1ccc(OP(C)(=O)Nc2ccccc2Br)cc1
InChIKey: SBBBJTZPLAGIBL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.16, ALogP 4.77, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CC(Cn1cncn1)NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: KFIQPPPUQCZNBO-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 395.34, ALogP 2.68, HBA 7, HBD 1, PSA 95.07, QED 0.66
Compound (SMILES): NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: CGFPIRISCSEOOZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.41, ALogP 3.69, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIKey: AWUQSEUMFGWOOV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.33, ALogP 3.74, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: BIMMHWHAXABIMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.21, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COCCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: NBTQMNPEWQRJHC-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 419.53, ALogP 4.66, HBA 6, HBD 0, PSA 48.75, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIKey: ONSBVIHKFMSCIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.59, ALogP 4.52, HBA 7, HBD 0, PSA 93.37, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: FXLKNNQWUAUHQO-GXDHUFHOSA-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 367.32, ALogP 2.27, HBA 6, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(C1CC1)N2
InChIKey: IHQXUNFQJANBGX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.36, ALogP 3.65, HBA 4, HBD 2, PSA 58.95, QED 0.79
Compound (SMILES): O=C(CCl)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIKey: DEIQINIBCQYWIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.79, ALogP 1.18, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1
InChIKey: ACTUUSGCSMQRFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl
InChIKey: LJXJEXVXPIYSDG-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 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: BNTCFMSFDOFOLT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 3.79, HBA 7, HBD 2, PSA 81.07, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(CC)c(CC)n2)cc1
InChIKey: GXDKARZAYJWDLJ-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 330.46, ALogP 3.29, HBA 5, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(COC(=O)c2cnccn2)cc1
InChIKey: HGWISILKFVXAJB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.33, ALogP 3.05, HBA 6, HBD 0, PSA 78.38, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1OC
InChIKey: MGEMVQRCYQXRMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 4.91, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1ccco1
InChIKey: WPTSZTJNUDLTHZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.31, ALogP 3.2, HBA 5, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)C(C/C=C(\C)Cl)C(C)=O
InChIKey: WDIXOPYDGDLPDY-CSKARUKUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.77, ALogP 3.37, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COCc1cc(C)nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C#N
InChIKey: VNEXLRVTNBNJHJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.44, ALogP 0.84, HBA 10, HBD 0, PSA 107.73, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIKey: IIDPTQCMUPVIJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.52, ALogP 3.33, HBA 7, HBD 1, PSA 93.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIKey: BMVGETFWWDUOJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.46, ALogP 2.84, HBA 7, HBD 0, PSA 78.17, QED 0.68
Compound (SMILES): COCC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: BTFGRCQEMPUWNL-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 317.78, ALogP 2.92, HBA 6, HBD 1, PSA 64.86, QED 0.78