lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(Br)cc1CP(=O)(c1ccccc1)c1ccccc1
InChIKey: LTYCMLBLOMVVTA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 49250 nM (pChEMBL 4.309999942779541)
Descriptors: MW 445.25, ALogP 4.43, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C
InChIKey: BBKDUOXVWXVELB-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 426.47, ALogP 2.58, HBA 6, HBD 1, PSA 105.77, QED 0.51
Compound (SMILES): COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O
InChIKey: AGSSSXPKNBFAAT-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.49, ALogP 2.06, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIKey: WLTQRXUAOBJVCW-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 523.61, ALogP 3.21, HBA 7, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(C)c(F)c2)c(=O)c2cc3cc(C)ccc3n12
InChIKey: OZLIMZMTRHSQMB-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.43, ALogP 3.61, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JZRIETCEGKDUCH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.55, ALogP 3.53, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIKey: CLCZTVMOYKLEKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.54, ALogP 3.47, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SC(C)C2
InChIKey: SMUZSXNGFPOHJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 1.31, HBA 8, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): CCc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIKey: LRVWEPRKSWEEGA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 26157 nM (pChEMBL 4.579999923706055)
Descriptors: MW 425.53, ALogP 4.39, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCC1
InChIKey: UYEPDTLIILYSED-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 341.48, ALogP 3.83, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: WTSWFEUKDYJPPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIKey: QJBIACQHMJSIPT-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 481.96, ALogP 3.13, HBA 7, HBD 2, PSA 119.64, QED 0.51
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1
InChIKey: YGDYXSFIXQOAIE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 2.26, HBA 5, HBD 1, PSA 48.83, QED 0.87
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: GVCKNVOHQFZWML-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.29, ALogP 5.35, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Nc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIKey: KWBSPFVDEQNNLW-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 250.24, ALogP 0.91, HBA 8, HBD 1, PSA 120.72, QED 0.37
Compound (SMILES): Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)c1
InChIKey: MGABSNCRTQUOBE-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1
InChIKey: JKXSSNWYOVPUDX-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 339.37, ALogP 3.72, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)Cn5nnc6ccccc6c5=O)sc4C)ccc32)c1
InChIKey: WNAILOBYUQMMJV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.62, ALogP 4.37, HBA 8, HBD 1, PSA 110.08, QED 0.36
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1OC
InChIKey: YKTZQBUHZFJOGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 1.91, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1
InChIKey: ZPXBKQHHIPXSQZ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.43, ALogP 2.91, HBA 4, HBD 1, PSA 68.87, QED 0.7
Compound (SMILES): O=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O
InChIKey: CUSOITOQLPMJNP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.12, ALogP 2.09, HBA 4, HBD 2, PSA 92.42, QED 0.9
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccccc1
InChIKey: KVBFLZBMKSTRJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 4.47, HBA 5, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIKey: MVOWYKLZSUPVQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.26, ALogP 2.37, HBA 5, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)NC(=O)NC1CCCC1
InChIKey: TVMMJEYYJPTKFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.82, ALogP 3.2, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC)cc1
InChIKey: PPZGNWWWZZQUBL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 4.43, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: USWZLOJTTQJPQM-SFQUDFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.42, ALogP 2.7, HBA 6, HBD 2, PSA 94.89, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: UMVCCZPCNJAWRF-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 381.48, ALogP 2.01, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)c(OC)c1
InChIKey: CBZVBJZXIZWHKG-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 350.42, ALogP 3.93, HBA 4, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2
InChIKey: URHPJRCWCJINNC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.45, ALogP 3.23, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1cc(C#N)c2ccccc21
InChIKey: ODLUVKIDPKHFKE-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 295.39, ALogP 3.3, HBA 3, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): CC(c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccn1
InChIKey: UTFDDOKVAYAJPK-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 341.8, ALogP 5.13, HBA 3, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CCCC(=O)Nc1cc(C)c(NC(=O)Cc2ccccc2)cn1
InChIKey: CYWHUIIMHQNUGQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 3.31, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): C=CCn1c(S)nnc1C(C)NC(=O)c1ccccc1C
InChIKey: WUGYVZWSONIFTP-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.4, ALogP 2.55, HBA 5, HBD 2, PSA 59.81, QED 0.66
Compound (SMILES): Cn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccccc1
InChIKey: MJJSXKXBWIWCRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.49, ALogP 2.2, HBA 6, HBD 1, PSA 76.88, QED 0.89
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: CRUYZMAOBHSDEY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.7, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): CCCOn1nnnc1-c1ccccc1
InChIKey: KZCTVABFKIRYKS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 204.23, ALogP 1.18, HBA 5, HBD 0, PSA 52.83, QED 0.75
Compound (SMILES): Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1
InChIKey: KLDSVBJCDZZBKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.18, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC(C)=O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: SASVNKPCTLROPQ-VZCIEFFHSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 456.45, ALogP 2.98, HBA 9, HBD 0, PSA 98.75, QED 0.63
Compound (SMILES): COc1ccc(/C=C\C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: MOJZHZLCHIGRNF-YFHOEESVSA-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 350.34, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12
InChIKey: APDYKMXCQISWFA-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 304.39, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: FEHDPOVRKQPPKQ-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 534.08, ALogP 6.08, HBA 4, HBD 2, PSA 74.43, QED 0.27
Compound (SMILES): CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: FAJDCVAKYCNQSZ-LJQANCHMSA-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 388.39, ALogP 4.83, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1ccc2nc(-c3ccc(C)o3)c(NC3CCCC3)n2c1
InChIKey: MHZCBJNPGWPKMT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.39, ALogP 4.57, HBA 4, HBD 1, PSA 42.47, QED 0.77
Compound (SMILES): O=C(COc1ccccc1Cl)NCCCNC(=O)c1cnccn1
InChIKey: HIGNMVAEXNRRNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.79, ALogP 1.45, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIKey: BJYHXSAMPDBPAD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.39, ALogP 1.29, HBA 8, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N
InChIKey: RHPLMZPLPPYMMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.46, ALogP 1.93, HBA 6, HBD 3, PSA 131.41, QED 0.53
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2
InChIKey: SQGFIEJZIAMDTB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.34, ALogP 1.81, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)c1
InChIKey: KZVCHXNSWLBWPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 412.44, ALogP 3.42, HBA 7, HBD 0, PSA 62.46, QED 0.5
Compound (SMILES): Cc1ccnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: TURJTHAFRWQHSB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.77, ALogP 4.26, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O
InChIKey: QANPJOOBDBRKDL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.34, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)c1
InChIKey: CNYKJXGSODVKNX-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 467.53, ALogP 3.05, HBA 8, HBD 2, PSA 123.05, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: PCJUIABZZHJNSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 376.53, ALogP 2.56, HBA 6, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)n1
InChIKey: CTOPNOXKOUGUNE-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 445.52, ALogP 3.18, HBA 7, HBD 1, PSA 105.67, QED 0.56
Compound (SMILES): CCOc1cccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1OC
InChIKey: FXPJBNYBWUYSNA-VAWYXSNFSA-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 349.39, ALogP 4.51, HBA 4, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCCCc3ccccn3)CCC2=O)c1
InChIKey: DJWPSJLKMBVVCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 2.97, HBA 4, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1
InChIKey: XPDAVXLVGXYYMR-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 382.44, ALogP 4.13, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): CCC(C)NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: ANQMJVPVVXLRBE-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 355.46, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): O=C(Cn1nnc(-c2cccs2)n1)NCCc1ccccc1
InChIKey: DCNZRLXCCLYMKA-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 313.39, ALogP 1.76, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cnc(O)nc3O)CC2)cc1
InChIKey: BLUXQBLGCKFJSJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.4, ALogP 0.41, HBA 8, HBD 2, PSA 116.09, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2cccnc2)cc1
InChIKey: UJLQLACEQRXBQU-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 331.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): COc1cccc(Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)c1
InChIKey: KFUFSVJUSIDBFD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.46, ALogP 4.17, HBA 5, HBD 0, PSA 49.05, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1
InChIKey: RFMBAZVOLOQNBX-PKNBQFBNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.4, ALogP 2.48, HBA 4, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1
InChIKey: CINKXBGZMCPYJA-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 380.36, ALogP 2.49, HBA 7, HBD 2, PSA 123.42, QED 0.63
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1
InChIKey: NYJHVTCNAGRGLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.72, ALogP 3.14, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOCCCN1C(=O)CN(C2CCC(C)CC2)C(=O)C1c1ccc(C)cc1
InChIKey: MJWVVFPWLBDPHR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.54, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12
InChIKey: JKQGNOSEFIWBII-JTHBVZDNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.48, ALogP 3.12, HBA 6, HBD 1, PSA 126.93, QED 0.79
Compound (SMILES): CC12CN3CC(=O)N4CC5(C)CN(CC(C)(C4)C5=O)C(=O)CN(C1)CC(C)(C3)C2=O
InChIKey: AAHQVQAGWKJKHF-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 416.52, ALogP -0.52, HBA 6, HBD 0, PSA 81.24, QED 0.53
Compound (SMILES): O=C(NNC(=O)C1CC1c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: DNYIOUOQWKBFCQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 325.32, ALogP 2.16, HBA 4, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): CCc1ccc(CNc2ncnc3c2nc2n3CCCC2)cc1
InChIKey: CUAWAJGSOJRFJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 3.34, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC
InChIKey: YDVMCQUVULWQBQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.52, ALogP 2.87, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])c3cccc(c32)c2nc3ccccc3n12
InChIKey: JLAHLIKOBNNHKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.29, ALogP 3.5, HBA 5, HBD 0, PSA 77.51, QED 0.35
Compound (SMILES): COc1ccccc1-c1cnn2c(NC3CCCC3)cc(C)nc12
InChIKey: YHEWULVGLYZFHD-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 322.41, ALogP 4.07, HBA 5, HBD 1, PSA 51.45, QED 0.79
Compound (SMILES): O=C(NCc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: BTWZPFYRWQFDCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.32, ALogP 3.48, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccc1F
InChIKey: XNLZAHXIARXVLQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.28, ALogP 3.07, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JEVQMZGWORVDKW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.29, ALogP 3.1, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)cc(=O)oc2C)cc1OC
InChIKey: RDIQWCSFDVKHIF-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 331.37, ALogP 2.25, HBA 5, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)cc1
InChIKey: RETFPVAKHLMRAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.83, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(c1ccccc1)n1c(=O)c(F)cn(COCCBr)c1=O
InChIKey: MJNVMZYIMROJAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.16, ALogP 1.21, HBA 6, HBD 0, PSA 70.3, QED 0.59
Compound (SMILES): COc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc(OC)c1O
InChIKey: VNQPVTCILDKDOB-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 405.92, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)cc(OC)c1
InChIKey: ANRZTJBYGCYZAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.39, ALogP 2.78, HBA 9, HBD 1, PSA 112.51, QED 0.62
Compound (SMILES): O=C(COc1ccccc1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FZFSDNBQRRVMFW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.48, ALogP 2.67, HBA 6, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CCCC1
InChIKey: AGBJXOVRVBYBFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.9, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1ccn2cc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1
InChIKey: IUVYIWLUIGNFNB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.41, ALogP 1.89, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CCOC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1
InChIKey: OJSVAUDZYGFRDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.8, ALogP 3.84, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: BVXNEKYHDIIXKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.93, ALogP 1.95, HBA 8, HBD 1, PSA 124.13, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OC
InChIKey: WPVNLDPAMGCUQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.46, ALogP 2.57, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: XVTUTVBXHPGJSM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.62, ALogP 5.11, HBA 5, HBD 0, PSA 49.33, QED 0.35
Compound (SMILES): Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1
InChIKey: QQBBABXOIPOMOY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.42, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCCC1=CCCCC1
InChIKey: CGWNXFATHOSTCZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 2.1, HBA 5, HBD 2, PSA 101.29, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccn3)CC2)cc1
InChIKey: DNGLOFXQUIMSFK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.53, ALogP 2.79, HBA 4, HBD 2, PSA 88.16, QED 0.75