lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2cccc(Cl)c2C)cc1
InChIKey: DIXUUSWVYACUNQ-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 318.83, ALogP 4.88, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): Nc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: LFTXQTWZJPQRJA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.69, ALogP 1.79, HBA 5, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccco1
InChIKey: WMUSJLJASFXGHN-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 312.35, ALogP 3.27, HBA 4, HBD 3, PSA 74.5, QED 0.63
Compound (SMILES): CCN(C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(Cl)c(C)c1)c1cccc(C)c1
InChIKey: CTQPCVZXQOFYCX-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 481.03, ALogP 5.07, HBA 7, HBD 1, PSA 89.93, QED 0.31
Compound (SMILES): Cc1nc(-c2coc3c(O)c(O)ccc3c2=O)cs1
InChIKey: VMVYMIWOVFQGAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.29, ALogP 2.64, HBA 6, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CCOC(=O)C1C(C)=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1
InChIKey: WGFFYVHZXOTHDR-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 396.44, ALogP 3.37, HBA 6, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): CCOc1ccc(C2Sc3ccccc3N=C3COC(O)=C32)cc1
InChIKey: FDAXTRUEKARFEH-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 339.42, ALogP 4.8, HBA 5, HBD 1, PSA 51.05, QED 0.87
Compound (SMILES): O=C(CCn1cnnn1)Nc1ccccc1
InChIKey: AQGIEQFITJCJOY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 217.23, ALogP 0.7, HBA 5, HBD 1, PSA 72.7, QED 0.82
Compound (SMILES): Cc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cc(O)c12
InChIKey: NPKCOPDOIKMQLU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 4.37, HBA 4, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CCCCCn1c(NCc2ccc(OC)cc2)nc2ccccc21
InChIKey: VWQGLFFKIRCROK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C
InChIKey: OTJYJFRATWPCLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 4.23, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)C1CC1
InChIKey: XBMOESNJHXVZIW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.3, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccc(Br)cc1.[Cl-]
InChIKey: FSGKNHGLDHXMOD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.31, ALogP 5.08, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O
InChIKey: CCAGEWPXQVDZBB-KPKJPENVSA-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 314.37, ALogP 2.69, HBA 5, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(=O)Nc1ccccc1OC
InChIKey: XTQIGSRWVUVVCN-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 480.57, ALogP 4.44, HBA 7, HBD 2, PSA 96.39, QED 0.44
Compound (SMILES): CCCC(O)(CCC)C(=O)NNc1ccccc1
InChIKey: NTGBJJWRFFASCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.34, ALogP 2.46, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CSc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NQJZRCYVUAQNMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.88, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: DGPGMTUZDMCBRQ-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 459.51, ALogP 2.25, HBA 8, HBD 2, PSA 110.71, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)n2)cc1Cl.Cl
InChIKey: JWYOUIFLNYGVKD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.73, ALogP 3.5, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Brc1ccccc1OCCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: KRBQHKFLEAUBNQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COCCCN=C(S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIKey: CQOUGDAGLWXNRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.62, ALogP 3.32, HBA 6, HBD 1, PSA 53.85, QED 0.35
Compound (SMILES): C#CC[N+]1(CC#Cc2cccc(C)c2)CCCCC1.[Br-]
InChIKey: XDQZQHVNEUGQOH-UHFFFAOYSA-M
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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.38, ALogP 2.98, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): O=C(c1cccnc1Nc1ccc2c(c1)CCC2)N1CCOCC1
InChIKey: KFFWNXBUOZBGHS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 2.79, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C1CCCc2c1[nH]c1ccc(CN3CCCCC3)cc21
InChIKey: OCMQUXKUYMPMAT-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 282.39, ALogP 3.67, HBA 2, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: GJOUQOOUPAHVFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.4, ALogP 3.06, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1
InChIKey: BKWILOGXOBSSPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 4.37, HBA 3, HBD 2, PSA 76.64, QED 0.62
Compound (SMILES): CCCCC(CC)CNC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: QFMZBTJFMFYFRS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.52, ALogP 3.08, HBA 4, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): COc1ccc2nc(NC(C)=O)sc2c1
InChIKey: ZLUZZGHIYZIXRE-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 222.27, ALogP 2.26, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(C)c(Cc2ccccc2)c(O)n1
InChIKey: ILUDXWBRINTGML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.04, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): CCOCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: JIUSEBDGEGFCHS-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 398.53, ALogP 3.62, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCOCCN2CCCCC2)cc1
InChIKey: WZOYVIHIZJUYHX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.45, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): CCOC(=O)Cn1ncc2c3ccccc3n(CC(=O)OCC)c2c1=O
InChIKey: QQTVLSHFTSNTFQ-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 357.37, ALogP 1.48, HBA 8, HBD 0, PSA 92.42, QED 0.62
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IFWSEWMFXFGVRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Fc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: ONKKDYJXTGAGJI-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 330.37, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Nc1nc(N2CCOCC2)nc2ccccc12
InChIKey: YDJFNOKQEHSBBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.27, ALogP 1.05, HBA 5, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: MJTVWZDHOLDHHJ-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 345.4, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccnc4)ccc1c23
InChIKey: PVQHOJMXIGKNPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 2.69, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O
InChIKey: DBJJQAYXVLLRGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.28, ALogP 2.61, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2
InChIKey: CAFYHHWCSWPDKI-ZBTFFADFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.68, ALogP 4.48, HBA 8, HBD 1, PSA 88.66, QED 0.29
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(N)=O
InChIKey: RRZDIMJCOKHBTR-XFFZJAGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.29, ALogP 0.82, HBA 6, HBD 1, PSA 122.49, QED 0.38
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3cccc(Cl)c3)o2)cc1
InChIKey: KFHDFGDGPBDKQN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.97, ALogP 4.75, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(OC)cc3c2=O)cc1
InChIKey: VBDYCYZULIEBPJ-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 500.51, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36
Compound (SMILES): O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIKey: DUNQZZMQXKCENE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 4692.5 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.31, ALogP 2.41, HBA 6, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(F)cc1
InChIKey: NMLFQBSTLNITGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Fc1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: XSBHLWCNFQDDTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.24, ALogP 3.36, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: BXQOGRZUFHMDJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIKey: KVEKYRPGCDVALV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.49, ALogP 2.94, HBA 7, HBD 0, PSA 85.11, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: IQWKYWGDDRPBPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.44, ALogP 3.04, HBA 6, HBD 1, PSA 101.62, QED 0.62
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: GOLXSFLHJOZZGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIKey: VXPWJDQRTSEQBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.42, ALogP 1.68, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: NXJYZSDGVPTPAT-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 475.57, ALogP 2.88, HBA 7, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FGQGZXLTRNLSPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.32, ALogP 5.11, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIKey: WDLOPSXEHKCQKQ-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 395.5, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2cccc(N)c2)c1
InChIKey: JNYZYDBUKUVZSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.42, ALogP 2.03, HBA 7, HBD 3, PSA 115.25, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1cccnc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZRZDVFSAJZZRNN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.4, ALogP 3.11, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)no1
InChIKey: WZBPXRYULAVWGN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccccc1
InChIKey: SRABDIMTIAXGMA-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 395.21, ALogP 0.63, HBA 7, HBD 2, PSA 102.14, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1
InChIKey: OOWQQCMIIWMXOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.23, ALogP 2.98, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOC(=O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12
InChIKey: BIAPDPDGWQHFTO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.25, ALogP 1.2, HBA 8, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccnc3)c3nnnn3c12
InChIKey: JRQCVIWGGRHIKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.46, ALogP 2.8, HBA 7, HBD 0, PSA 85.51, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC
InChIKey: BVJVOOUZNREMTD-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 477.97, ALogP 4.28, HBA 7, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): Cl.OCCCNCc1ccc(Cl)cc1Cl
InChIKey: CCHVDLAEJPBGII-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 234.13, ALogP 2.47, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1
InChIKey: VQICBQQLIZPWAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.49, ALogP 2.63, HBA 5, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCC2
InChIKey: VZFHMVUSZZFXLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 615.7, ALogP 6.55, HBA 7, HBD 2, PSA 89.43, QED 0.16
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: SWCOHECDPIAMAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.55, ALogP 4.76, HBA 8, HBD 2, PSA 90.3, QED 0.43
Compound (SMILES): CC(C)CCN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1CCO
InChIKey: HBLBGFXVELHCLV-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 403.57, ALogP 2.8, HBA 6, HBD 1, PSA 48.41, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)C1
InChIKey: SILFVNHARCTMLN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 291.3, ALogP 1.89, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): Cc1cccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)n1
InChIKey: XASNKYCGWLTPPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1
InChIKey: VIOCARFHHDWDOW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.52, ALogP 3.12, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1
InChIKey: BKXRQMCIWMIXIJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: ZEOJNTJQBFWIBL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 327.82, ALogP 3.71, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): COc1cc2ccc([C@H](C)NCC#N)cc2cc1OC
InChIKey: ZQVCEOVTNDOCPP-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.33, ALogP 3.03, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: OFWUTLYOGLOZID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.23, ALogP 1.6, HBA 7, HBD 1, PSA 111.16, QED 0.66
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3ccc(C)cc3cc2C#N)CC1
InChIKey: OISFILOEQCOPHS-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 404.52, ALogP 2.87, HBA 8, HBD 0, PSA 86.76, QED 0.65
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3c(C)c(C)cc1c32
InChIKey: OQPKDMUZOXBYHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 3.81, HBA 5, HBD 1, PSA 96.42, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: CMAKWWNATDQENM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 530.61, ALogP 5.19, HBA 9, HBD 1, PSA 96.5, QED 0.24
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccncn2)c1
InChIKey: DJIGQKHESFWLFA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 399.5, ALogP 4.53, HBA 6, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIKey: IPIOFSASIRPEHU-XQNSMLJCSA-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 = 11593.58 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1Cc1nc2ccccc2[nH]1
InChIKey: RPGMYBQMVSVJFS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: ZBXKGWCRJZOIMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.41, ALogP 4.52, HBA 4, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: ZMBIOAXSLWDDIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.43, ALogP 5, HBA 7, HBD 1, PSA 86.48, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1cccs1
InChIKey: JAOATPLIHZIGGF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.5, ALogP 5.42, HBA 5, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: FHCSPCYVCOXIKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.3, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1
InChIKey: HTHACNLAFDUJGS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.41, ALogP 4.29, HBA 3, HBD 1, PSA 51.47, QED 0.89
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KLTAUWKWTAIYDF-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 328.84, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: ANNIHKXRSJJMHU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.38, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): O=C(NCCF)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JRGDRDWPHVXQOV-KMDXXIMOSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.47, ALogP 3.97, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: YDWYMPLCOUYNKF-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 495.56, ALogP 5.05, HBA 6, HBD 2, PSA 113.94, QED 0.34
Compound (SMILES): CN1CN(C)C(c2ccncc2)=C1c1ccncc1
InChIKey: UMUUHYNCVCOFSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.32, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.82