lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(Nc3ccc(O)cc3)nc(Cl)nc21
InChIKey: VOASQVIXKFZCPE-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 275.7, ALogP 2.47, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C)n2)c(C)c1
InChIKey: HDBFUVPDFQLTGX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC
InChIKey: QVNPEKBUIBDQLD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.42, ALogP 4.02, HBA 6, HBD 1, PSA 88.96, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Br)s1
InChIKey: ZZEVIWOACHSMCT-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 283.15, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1nn(C)cc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: PABIAUACTIVGRQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.56, ALogP 3.72, HBA 6, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1
InChIKey: VMEHJKKDVHVRQV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.81, ALogP 2.8, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WZLQYSFWQFVFDL-AATRIKPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.35, ALogP 0.23, HBA 7, HBD 0, PSA 106.36, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)c1
InChIKey: NWHOPOHRFRDQKB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 40280 nM (pChEMBL 4.389999866485596)
Descriptors: MW 378.39, ALogP 2.62, HBA 8, HBD 2, PSA 135.32, QED 0.51
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCOCC1
InChIKey: OGOXTPGYXQXLID-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 396.47, ALogP 3.25, HBA 5, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C
InChIKey: QYVSNRXIAXHSEF-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 280.24, ALogP 0.09, HBA 9, HBD 1, PSA 125.03, QED 0.78
Compound (SMILES): O=C(NCc1ccncc1)Nc1cccc(Cl)c1
InChIKey: RXWXLJWNSZERPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C(CNCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BTCMIQWBQSKINI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.53, ALogP 1.82, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1nccn1CCCN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S
InChIKey: LBBDQBVYJZTWML-WJDWOHSUSA-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 351.44, ALogP 2.21, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIKey: OWFAZMHCDLAVCB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: ZQRMZFWVOIQRDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 3.97, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1
InChIKey: ZPHJYVLFROQKQK-ZRDIBKRKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.99, ALogP 2.89, HBA 6, HBD 1, PSA 95.75, QED 0.67
Compound (SMILES): CC(CCc1ccc(O)cc1)NC1c2ccccc2-c2ccccc21
InChIKey: WWOFNTSGXYPTPL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.44, ALogP 5.07, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCCCCn1c(SC(C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LSYSVYFAHQGUBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.43, ALogP 1.68, HBA 7, HBD 1, PSA 89.75, QED 0.61
Compound (SMILES): CCCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIKey: OVLKJACADZOUDE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.46, ALogP 2.4, HBA 7, HBD 2, PSA 112.19, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1
InChIKey: GCNGMWCBANDJFD-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 363.42, ALogP 4.18, HBA 5, HBD 0, PSA 62.76, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccc(Cl)cc1
InChIKey: JHZQERNDMJFPFG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.85, ALogP 5.25, HBA 6, HBD 0, PSA 55.74, QED 0.42
Compound (SMILES): Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: ZWPRBBDVCWESEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.13, ALogP 3.76, HBA 4, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O
InChIKey: YDYKSXGMFNQJPZ-ZRDIBKRKSA-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 307.35, ALogP 4.22, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc3cc(NC(C)=O)ccc3n2)CC1
InChIKey: RSQNEDSTXWUVNS-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 445.56, ALogP 4.58, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl
InChIKey: PRIZAWVZOZNDTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.78, ALogP 2.82, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: DMCMPPRHVFEELH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.9, ALogP 5.26, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1OC
InChIKey: OUZDASZFJSSHAE-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 361.42, ALogP 3.21, HBA 6, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1
InChIKey: LYOLYJUHXISBOC-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 421.31, ALogP 5.57, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Nc1cccc2ccccc12
InChIKey: OUPAOZBBESVOIZ-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 380.36, ALogP 2.98, HBA 5, HBD 3, PSA 122.6, QED 0.46
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ocnc2C)CC1
InChIKey: BDFZDOSXVZAZBO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.48, ALogP 3.79, HBA 5, HBD 0, PSA 72.64, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N=C(S)Nc1cccc(C)n1
InChIKey: YWWWFWKNQUIDIL-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.53, ALogP 5.32, HBA 5, HBD 2, PSA 63.58, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc(Br)c[nH]c-3n2)cc1C
InChIKey: HSMPHGZZQHMVDH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.29, ALogP 4.02, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1nnc(SCC(=O)NCc2ccccc2)nc1O
InChIKey: GUXQKUYFGPGNRT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.35, ALogP 1.29, HBA 6, HBD 2, PSA 88, QED 0.81
Compound (SMILES): c1ccc(N=C2N=C(Nc3ccccn3)c3ccccc32)nc1
InChIKey: BSMBZDDPUMOQPJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.34, ALogP 3.43, HBA 4, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): C=CCOc1ccc(Br)cc1CNC(C)(C)CO.Cl
InChIKey: QNQBAICJEQEIAX-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 314.22, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: RFACFTLCBHJGOX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.47, ALogP 2.01, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccccc1
InChIKey: GDMJOCGQRREDOW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 1.81, HBA 7, HBD 1, PSA 92.49, QED 0.6
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2cccc(C)c2)C1=O
InChIKey: BFIVCHGIBSGOQY-XNTDXEJSSA-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 365.39, ALogP 2.27, HBA 7, HBD 1, PSA 96.78, QED 0.66
Compound (SMILES): O=C(c1cc(C(=O)N2CCOCC2)c2nc3ccccc3n2c1)c1cc(Cl)cc(Cl)c1O
InChIKey: NOAJNPLCMLRECT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 470.31, ALogP 4.2, HBA 6, HBD 1, PSA 84.14, QED 0.45
Compound (SMILES): C=CCn1c(S)nnc1-c1cccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: XIWFDQQXVIIRNY-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 358.85, ALogP 3.28, HBA 6, HBD 1, PSA 52.71, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2OC)c1
InChIKey: IAHFDXKTQNDQRY-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 332.79, ALogP 3.95, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): CC(CC(=O)NCc1cccnc1)c1ccccc1
InChIKey: AKVYFGOSSDGFFJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.33, ALogP 2.89, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1
InChIKey: HODNNZZYAMEMME-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.31, ALogP 3.24, HBA 5, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CC(C)CC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1
InChIKey: MBTFWYYQZIIKMD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.9, ALogP 3, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(c1cccnc1)N(C)C2=O
InChIKey: IITHMNMZZFZTTE-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 507.54, ALogP 3.67, HBA 8, HBD 1, PSA 108.45, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OCC)cc2)cc1
InChIKey: SLOWLCJWRBBTHL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.52, ALogP 3.28, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1
InChIKey: NIZCVIFQYZSZPS-RMKNXTFCSA-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 356.41, ALogP 1.44, HBA 5, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccccc2)nc(O)n1CC
InChIKey: PXPVNCWPZANXFM-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 308.4, ALogP 2.71, HBA 5, HBD 1, PSA 72.19, QED 0.92
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(=O)/C=C/c4ccc(F)cc4)ccc3c2=O)cc1
InChIKey: QSVPDKGXINKBNZ-YIXHJXPBSA-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 432.4, ALogP 5.35, HBA 6, HBD 0, PSA 74.97, QED 0.23
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1cccs1.Cl
InChIKey: LFBDKCKDQQGEEU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.34, ALogP 1.63, HBA 5, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Br.CC(C)CCC1CC(CSC(=N)N)OC1=O
InChIKey: XUMZJOQZHLZXQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.36, ALogP 1.98, HBA 4, HBD 2, PSA 76.17, QED 0.44
Compound (SMILES): COc1ccc(C2NC(c3ccc(OC)cc3OC)C(C)C(=O)C2C)c(OC)c1.O=C(O)C(=O)O
InChIKey: FQMLYJKOSFIJCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.49, ALogP 3.95, HBA 6, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NODKQAZYGGJHEL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.26, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ncccc21
InChIKey: UHKGMCVBCVDFKM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 226.19, ALogP 2.2, HBA 4, HBD 0, PSA 73.1, QED 0.47
Compound (SMILES): Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1
InChIKey: CXIXPESUSRGQKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.48, ALogP 3.4, HBA 9, HBD 1, PSA 98.73, QED 0.66
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIKey: KDCJSSSSVHXFTA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 3.2, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3sc(-c4ccc5c(c4)OCO5)nn13)O2
InChIKey: XTHFPGUHKBEENX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.39, ALogP 3.09, HBA 9, HBD 0, PSA 80, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl
InChIKey: VAAGSWDYSJGJAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(C)c2ccccc12
InChIKey: LDXSNVKQYCIAAK-PDGQHHTCSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.38, ALogP 3.98, HBA 3, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(OC(F)F)cc1
InChIKey: ZEIKHYMBLBCRLE-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 429.38, ALogP 2.74, HBA 7, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): O=c1c(C/C=C/c2ccccc2)c(O)nc2n1CCCS2
InChIKey: ZLUPNWDYCDIBDP-XBXARRHUSA-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 300.38, ALogP 2.7, HBA 5, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: BTXWVHGUNLTSFY-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 374.39, ALogP 3.29, HBA 6, HBD 2, PSA 95.12, QED 0.74
Compound (SMILES): C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1
InChIKey: XEESMOOWTUZMJP-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 292.76, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Cc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1
InChIKey: HSXGMYSYAOOYPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.43, ALogP 2.21, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1
InChIKey: DVHYPMWZDRJGOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.95, ALogP 5.75, HBA 2, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: ZZYHCCDMBJTROG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Br.O=S1(=O)C=CC(Sc2nc3ccccc3[nH]2)C1
InChIKey: RBHNFNFLLVVCBF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.35, ALogP 1.97, HBA 4, HBD 1, PSA 62.82, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(OCC2CCCO2)cc1
InChIKey: RZBQRSHRPSYTCY-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 354.43, ALogP 4.11, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): Cc1csc2nc(CNS(=O)(=O)N(C)C)cn12
InChIKey: PNHGLQDPJHKMBN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 0.6, HBA 5, HBD 1, PSA 66.71, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2cccc(O)c2)cc1
InChIKey: KFFGDCFVDLPPRX-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 409.47, ALogP 3.16, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: RIIUGIHOTHVZIU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.43, ALogP 2.22, HBA 5, HBD 2, PSA 101.19, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)CC(=O)Nc1ccccc1
InChIKey: KWZMHIXFCWOQIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.52, ALogP 4.33, HBA 7, HBD 2, PSA 97.11, QED 0.31
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21
InChIKey: UOFXBFGHFWBXCT-JCMHNJIXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 506.6, ALogP 3.23, HBA 7, HBD 1, PSA 85.27, QED 0.47
Compound (SMILES): Cc1cc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)nc(-c2ccccc2)n1
InChIKey: RRHZGWVBTWANSP-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 390.46, ALogP 4.45, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: IZGCNQQYKVLKJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.38, ALogP 3.44, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1
InChIKey: XLAOVTVJQWYXJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.43, ALogP 2.76, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc(OC)c1
InChIKey: NUXDEPQPYCJRQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCCC4)c1
InChIKey: RCTJYPYSEALQJW-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 367.88, ALogP 3.34, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1
InChIKey: TWVXNXCPVXTORO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.46, ALogP 3.14, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)[nH]n1
InChIKey: MDQMOHNCBLLDIZ-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 2.37, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): Cc1oc(-c2cccc(F)c2)nc1CN1CCCCC1CCn1cccn1
InChIKey: WBOFYJJSTAOEJQ-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 368.46, ALogP 4.43, HBA 5, HBD 0, PSA 47.09, QED 0.65
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCCCC1
InChIKey: SQJHYMJAHNXYAM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.33, ALogP 3.06, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl
InChIKey: REWMSOZNKAJQPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.72, ALogP 1.99, HBA 5, HBD 2, PSA 94.56, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)CC1
InChIKey: LAQBVXSPDDEIAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.37, ALogP 0.47, HBA 5, HBD 1, PSA 96.38, QED 0.74
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1
InChIKey: OZHSHJIUIMWVGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 3.94, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1
InChIKey: ICMIMIGHQAPJSK-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 = 25770 nM (pChEMBL 4.590000152587891)
Descriptors: MW 329.36, ALogP 3, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: JGHIZXQPJIBIMS-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 420.47, ALogP 2.02, HBA 8, HBD 2, PSA 111.44, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCC1=CCCCC1
InChIKey: SGVXFRJVQIBJGJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.43, ALogP 3.17, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(Oc1cccc2ccccc12)C1CC1
InChIKey: SHWRKVVYOBHTJB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 212.25, ALogP 3.16, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): c1ccc2[nH]c(CSc3nccs3)nc2c1
InChIKey: AGTJDOCDBAJEHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.35, ALogP 3.31, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2.O=C(O)C(=O)O
InChIKey: SGKUJBSBQSSAAL-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 283.38, ALogP 2.66, HBA 3, HBD 2, PSA 54.02, QED 0.91