lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)on2)cc1
InChIKey: QPOIZWPVJOWFSB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 295.32, ALogP 1.8, HBA 5, HBD 2, PSA 101.3, QED 0.9
Compound (SMILES): Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)ccc1Cl
InChIKey: RYPOLPANAFHANN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.16, ALogP 2.58, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1
InChIKey: DCHFXLZEJQBRHA-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 337.45, ALogP 0.88, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): Cc1nc2ncnn2c(C)c1Cc1ccccc1Cl
InChIKey: GEPHJXXBTDNCKA-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 272.74, ALogP 2.99, HBA 4, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): CCc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: DKKYUXYUADHFGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.31, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1
InChIKey: ZCPRSPSDDKBTNF-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 389.45, ALogP 1.76, HBA 7, HBD 2, PSA 97.06, QED 0.71
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1
InChIKey: QJMAELFFQUPSAL-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 448.55, ALogP 3.44, HBA 6, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1
InChIKey: WEKSLRYMPCRKDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.86, ALogP 3.35, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)C(C)C
InChIKey: BDRLTKTVEVJIMF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.38, ALogP 3.27, HBA 5, HBD 2, PSA 85.89, QED 0.86
Compound (SMILES): CN1CCN/C1=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-]
InChIKey: ASTAOQLBUXWNNV-FNORWQNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.52, ALogP 1.85, HBA 4, HBD 1, PSA 58.41, QED 0.62
Compound (SMILES): COc1cc(CCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)on1
InChIKey: LRNUUJUURAIZHJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.54, ALogP 3.97, HBA 8, HBD 1, PSA 110.28, QED 0.38
Compound (SMILES): CN1CCN(CCc2cn3ncc(C#N)c3nc2-c2ccc(F)cc2)CC1
InChIKey: TWBDFOPPOGKEHE-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 364.43, ALogP 2.2, HBA 6, HBD 0, PSA 60.46, QED 0.71
Compound (SMILES): COc1ccc(OCCC(=O)Nc2nccs2)cc1
InChIKey: VRVAHCRMDQSTKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.33, ALogP 2.56, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccc(C)cc4)cc32)c1
InChIKey: ZIHAAYUOHKJYTK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.64, ALogP 6.29, HBA 4, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12.Cl
InChIKey: MFOQRNJGPIGZKZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.55, ALogP 4.97, HBA 5, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: QKGDWQCLWRCJID-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.32, ALogP 3.32, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC2CCC(C)CC2)c1C
InChIKey: QBSPHTVWBIMZEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.52, ALogP 4.86, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): CCc1nnc2n1N=C(c1ccc(OC)cc1)CS2
InChIKey: WWJNOIHSOVGFHS-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 274.35, ALogP 2.21, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIKey: NIIUTRBCNJPZKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.96, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: UGCUSLLCJRNUPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.41, ALogP 3.76, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): O=C(CCc1nc(O)c2c3c(sc2n1)CCCC3)Nc1ccccc1Cl
InChIKey: FSPQDNWLBPTZGF-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 387.89, ALogP 4.5, HBA 5, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc2ccccc2s1
InChIKey: GFLYCOWHIIUWPD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.93, ALogP 4.14, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: WAWWRWGYRYVIOX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.38, ALogP 4.12, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(C)N1C(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: YIASLUYGCCUMHI-YBEGLDIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.27, ALogP 3.74, HBA 5, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: MALGOFMREIRGDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.52, ALogP 5.28, HBA 5, HBD 2, PSA 115.33, QED 0.42
Compound (SMILES): CCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: HQRVPSCUQVNLJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.57, ALogP 5.64, HBA 7, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: GSNJOAKEYLQYLK-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 472.32, ALogP 0.82, HBA 6, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): Cc1ccc(N)c([N+](=O)[O-])c1
InChIKey: DLURHXYXQYMPLT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2C(=O)c3cccc4cccc2c34)cc1
InChIKey: WOXPAAWCABONMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.4, ALogP 3.15, HBA 4, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1
InChIKey: CKBCORMTDYUIFZ-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 442.54, ALogP 4.39, HBA 6, HBD 1, PSA 76.88, QED 0.37
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12
InChIKey: PTQYLMUPEZKHJL-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 313.45, ALogP 4.89, HBA 4, HBD 0, PSA 29.96, QED 0.51
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccccc4C)n3)nc2c1
InChIKey: HKLSDWDCPQWIDB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.56, ALogP 5.11, HBA 7, HBD 1, PSA 77, QED 0.42
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)c(Cl)c1)OC1CCS(=O)(=O)C1
InChIKey: MUYYVRWGNFUEBX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.2, ALogP 2.05, HBA 5, HBD 1, PSA 89.54, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C
InChIKey: VRYLKDPLQJNREN-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 485.56, ALogP 2.9, HBA 6, HBD 1, PSA 113.09, QED 0.38
Compound (SMILES): CC1CCCN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)C1
InChIKey: WMLYDIBRHRFUSH-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 370.52, ALogP 4.16, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccccc2OC)C(O)(C(F)(F)F)C1
InChIKey: NOPVUINLBZUXCL-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 359.3, ALogP 1.88, HBA 5, HBD 2, PSA 91.23, QED 0.81
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Br)cc1
InChIKey: HIIIJRGDYWZDCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.12, ALogP 3.1, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc2oc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
InChIKey: QSROUSXTTQNQBZ-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 474.47, ALogP 4.5, HBA 8, HBD 1, PSA 119.97, QED 0.32
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br
InChIKey: HMLPGTKGYVKZLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.38, ALogP 5.98, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)c1cccn(Cc2ccccc2)c1=O
InChIKey: XRCTWEFGGNPOMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.32, ALogP 3.57, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIKey: KBQHLDYVMGKGBE-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 458.66, ALogP 4.5, HBA 9, HBD 1, PSA 76.06, QED 0.6
Compound (SMILES): Cc1ccc(F)c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c1
InChIKey: MVCQHLWTPWZLRP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.79, ALogP 4.28, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIKey: BDXWZQDDAWXFHA-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 442.51, ALogP 2.93, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CN(C)c1nc(C#N)nc(N2CCOCC2)n1
InChIKey: LOMFFYFUFHZDLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.26, ALogP -0.35, HBA 7, HBD 0, PSA 78.17, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl
InChIKey: OYHIEBCHMNNCEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.98, ALogP 3.32, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)cc1
InChIKey: NJWQKDTYUIGFEY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.24, ALogP 5.45, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(-c2ccccc2)cs1
InChIKey: BUDGYRJZOOOZIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.33, ALogP 4.69, HBA 3, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O
InChIKey: NKMPSQWELTVJIO-XAYSYOTPSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.99, ALogP 4.58, HBA 4, HBD 0, PSA 78, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: GKHIXWLNCDBXRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.31, ALogP 1.74, HBA 5, HBD 3, PSA 111.88, QED 0.77
Compound (SMILES): O=C1NC(=O)C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N1
InChIKey: XUPMGKJTBJKYGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.23, ALogP 0.25, HBA 6, HBD 3, PSA 125.71, QED 0.51
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC)c(C)c2c1
InChIKey: DQPNRUJBKRWERN-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 334.33, ALogP 1.75, HBA 6, HBD 2, PSA 106.87, QED 0.81
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: KUUPNKANNSHVRM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.54, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: VJCXOLZUZBIJRY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.56, ALogP 3.32, HBA 8, HBD 0, PSA 99.84, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1
InChIKey: ISXIFCKSZQKXQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.82, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cccc(C)c1CN1C(=O)C2CSCN2c2ccc(C(F)(F)F)cc21
InChIKey: PDRFPDKJTNXYFQ-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 392.45, ALogP 4.75, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: VLYWPFPPMYHFIY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.41, ALogP 4.05, HBA 8, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)N(C)C1CCCCC1
InChIKey: GDZINYUVMMMGOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.44, ALogP 3.28, HBA 5, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1
InChIKey: CTYJBDLRDSCEJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.82, ALogP 4.46, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIKey: LHQBRLIMABHTCR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.37, ALogP 3.49, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIKey: XCTWVIPYRWLSIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.88, ALogP 2.26, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): COCCCNc1nc2ccccc2nc1O
InChIKey: URKIWZIOHIFCGF-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 233.27, ALogP 1.78, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2ccco2)s1
InChIKey: VSMWFOLUOJQVEX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.34, ALogP 2.97, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1ccccc1CSc1ccc2nnc(-c3ccccn3)n2n1
InChIKey: CANCXMYUVCVKEI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): COc1cc(N)ccc1-n1c(C)ccc1C
InChIKey: JUZSJZVHZLTKOW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 216.28, ALogP 2.68, HBA 3, HBD 1, PSA 40.18, QED 0.78
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCc3ccccn3)c(=O)c21
InChIKey: HDMAOCJWWPFQNX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 3.42, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1Cl)Nc1nccs1
InChIKey: ZFTUBIQIESFKAY-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 333.27, ALogP 4.32, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(F)cc1
InChIKey: QIACKOVRLIEEAT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.38, ALogP 3.61, HBA 3, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIKey: HDODPOUWJFNQPE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.8, ALogP 3.85, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CSc1nnnn1C
InChIKey: KYGHXDMJAJDIFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.76, ALogP 1.85, HBA 7, HBD 0, PSA 69.9, QED 0.62
Compound (SMILES): NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1
InChIKey: RKPHTRVPGYGVQD-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 290.28
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)CC(C(=O)N1CCCC1)N2C(C)=O
InChIKey: YNOFRSSBOCWNDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.51, ALogP 1.62, HBA 4, HBD 0, PSA 78, QED 0.76
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CJIQQWDNAAATEV-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.52, ALogP 2.19, HBA 8, HBD 1, PSA 102.22, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: HYYSICDMGYQYPD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 2.46, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: XDTVPKZGTVGNJW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.35, ALogP 3.11, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: ZRJSCNYYYRXQON-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.59, ALogP 4.08, HBA 4, HBD 2, PSA 64.68, QED 0.58
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccco1
InChIKey: QHFFBDMYVKINSE-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 334.73, ALogP 3.97, HBA 4, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: ICSLOTATNMMLRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.34, ALogP 3.34, HBA 5, HBD 3, PSA 86.96, QED 0.54
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIKey: HDBCLYQJIRLJOB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.27, ALogP 1.9, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIKey: NBGQFNKCEGIZIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.37, ALogP 2.39, HBA 6, HBD 2, PSA 89.79, QED 0.74
Compound (SMILES): Cc1cc(O)cc2c(=O)c3ccccc3sc12
InChIKey: LHXGLTZNCXCSKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 8539 nM (pChEMBL 5.070000171661377)
Descriptors: MW 242.3, ALogP 3.43, HBA 3, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: WLWKJWOXQSOQHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.9, ALogP 5.61, HBA 5, HBD 2, PSA 101.34, QED 0.38
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1
InChIKey: KRLMBZQSVAXTQV-YJHYVVDTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 640.67, ALogP 1.23, HBA 13, HBD 0, PSA 153.58, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccs1
InChIKey: JJSLVEWFZVVONT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.31, ALogP 2.18, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: INXWUTKNKFIWLP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.5, ALogP 2.91, HBA 7, HBD 1, PSA 79.31, QED 0.67
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLOGWUGUDOCQQS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.55, ALogP 5.51, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIKey: VVUGUCNNBSFPHH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3187 nM (pChEMBL 5.5)
Descriptors: MW 459.57, ALogP 4.4, HBA 6, HBD 0, PSA 62.74, QED 0.44
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc12
InChIKey: HKLLGDGHTQAYBR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.44, ALogP 2.8, HBA 5, HBD 1, PSA 75.01, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JRSDGEBCMDJFKY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.9, ALogP 3.78, HBA 5, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccnc1
InChIKey: XNKYUUXWRFMNHU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.33, ALogP 2.67, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1ccc(CNC(=O)C2CNc3cc(C)ccc3O2)cc1
InChIKey: XOJVRKQLRSIQSD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 2.79, HBA 3, HBD 2, PSA 50.36, QED 0.92