lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIKey: TYTXHXXFDXVMSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.37, ALogP 4.27, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12
InChIKey: RTIBLQQLUBXQDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.43, ALogP 4.35, HBA 5, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(F)cc1F
InChIKey: ZYJWOSADBXOSQG-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 249.22, ALogP 3, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccc2cccnc12)c1ccc(-c2ccccc2)cc1
InChIKey: MAVAPBZFMXFJKT-BRJLIKDPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.67, ALogP 7.45, HBA 3, HBD 1, PSA 59.06, QED 0.24
Compound (SMILES): CCc1c(C(=O)N2CCOCC2)csc1C
InChIKey: WKSKKHXKNQVWNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.34, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCC1
InChIKey: NHJWOJURSVEQEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.65, ALogP 5.45, HBA 7, HBD 0, PSA 89.98, QED 0.33
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: JJEPJRWABJVGHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 5.04, HBA 4, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): CC(=O)c1ccc(OC2C(O)COC2/C=C/c2ccc(Cl)cc2)cc1
InChIKey: XEJQDFIMBZGRCD-NYYWCZLTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.82, ALogP 3.76, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1
InChIKey: FWTTUPWKDQNKBR-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 473.54, ALogP 3.7, HBA 8, HBD 2, PSA 118.29, QED 0.45
Compound (SMILES): CC(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: BTWSFRYVPCVJKN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 398.37, ALogP 1.52, HBA 7, HBD 0, PSA 123.89, QED 0.18
Compound (SMILES): O=C(O)c1cc(-c2cccc3ccccc23)nc2ccccc12
InChIKey: BALYMJPYABUHGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.33, ALogP 4.75, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(CSc1ncnc2[nH]cnc12)c1ccccc1
InChIKey: CMZUNZSPFKIPCD-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 270.32, ALogP 2.33, HBA 5, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2c(C)nc3ccc(C(=O)O)cc3c2S)cc1
InChIKey: AEGDDBDBQASQBM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.44, ALogP 4.52, HBA 4, HBD 2, PSA 59.42, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1
InChIKey: DMSVJCZHKPNIAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.22, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): Clc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: BTJQOVYSTNOLJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.88, ALogP 5.38, HBA 4, HBD 1, PSA 39.08, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(Br)o1
InChIKey: JLRIYLNGSBNQBF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.1, ALogP 2.99, HBA 3, HBD 2, PSA 79.54, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)ccc1Br
InChIKey: SWPVYQPSLCSOGC-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 507.43, ALogP 4.87, HBA 5, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: GHAMIKUGMNHNGL-OSRRZMJMSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2678 nM (pChEMBL 5.570000171661377)
Descriptors: MW 623.11, ALogP 5.14, HBA 6, HBD 2, PSA 123.32, QED 0.27
Compound (SMILES): CSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2
InChIKey: NZGARRAKJJDGBH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 4.19, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIKey: BEDMBPCKCLFVQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 3.84, HBA 6, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: XXUKPHMLMUOAGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.31, ALogP 4.96, HBA 4, HBD 3, PSA 79.14, QED 0.36
Compound (SMILES): CC(=O)Cc1c(C(=O)O)c(C)nn1-c1ccccc1
InChIKey: JVYLAXJJWDRRNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 2.01, HBA 4, HBD 1, PSA 72.19, QED 0.91
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12
InChIKey: LYTYFIQJQSOBMZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.4, ALogP 4.32, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LMAYKXLISQJAEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.9, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCN1C(=O)CC(N2CCC(C(=O)N3CCOCC3)CC2)C1=O
InChIKey: CEKHXBWVSVZUMP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.39, ALogP -0.3, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCCC1
InChIKey: XCOAYQKOZRLWND-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 441.58, ALogP 1.98, HBA 7, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CCCC3
InChIKey: MIPCVOGEJJJPRN-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 344.48, ALogP 2.8, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: UZZWGPCQRPBITP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.32, ALogP 2.4, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)NC(C)c3ccccc3)c(Cl)cc21
InChIKey: XHNMZCCKOSVTOZ-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 394.88, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3nonc3c12
InChIKey: SZSKKFDZOWHZGC-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 351.36, ALogP 3.29, HBA 7, HBD 0, PSA 79.38, QED 0.51
Compound (SMILES): O=C(NC1CCCC1)C1=COCCO1
InChIKey: YNTKNCVFMRLCAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 197.23, ALogP 0.93, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(CN(Cc2cc(C(C)(C)C)cc(Br)c2O)C2CCCCC2)c1
InChIKey: NQIXBTDGJGXIGS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.43, ALogP 8.55, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: PIXWGQXZGWPJEN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.46, ALogP 4.02, HBA 4, HBD 0, PSA 63.41, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: WLDDBNZZUHCFIH-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 473.33, ALogP 4.48, HBA 5, HBD 4, PSA 127.14, QED 0.31
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LAQLCMYZQGUKFA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1
InChIKey: VMEOMLASMUENSD-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 444.55, ALogP 2.69, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: SHFGSJOGLFGDSJ-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.33, ALogP 1.56, HBA 7, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): Nc1[nH]nc2ccccc12
InChIKey: YDTDKKULPWTHRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: IIQDAYIWPCEPHY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.88, ALogP 5.27, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1
InChIKey: VRNNTOYEOBJJEW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 3.72, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: CCXQUMMYLDNTFF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.34, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C
InChIKey: ZWVOGUDXQIIQPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.32, ALogP 5.56, HBA 4, HBD 2, PSA 80.57, QED 0.51
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-GFVQMLFXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)N(Cc2c[nH]c3ccccc23)C2CCCCCC2)c1
InChIKey: GBDDESMXHWFXMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.52, ALogP 5.93, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1
InChIKey: GCRWPGKAGKMKMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.54, ALogP 1.31, HBA 8, HBD 1, PSA 124.07, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2
InChIKey: CTHUZLIUSZTHMB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.33, ALogP 2.57, HBA 6, HBD 0, PSA 77.73, QED 0.64
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: AXZMYXVZGXLQOY-KPKJPENVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.31, ALogP 1.77, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc21
InChIKey: PTDWFWZOFDXOSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.45, ALogP 2.85, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3nnnn3C)ccc2OC)cc1
InChIKey: QIIKBUSMDFGTAL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.41, ALogP 1.7, HBA 8, HBD 1, PSA 108.23, QED 0.7
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1
InChIKey: YIQWXZCKYSISSR-ISKFKSNPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.48, ALogP 4.49, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): O=C(O)C1Nc2c(F)cccc2C2C=CCC12
InChIKey: LXSOGZGNQOAWFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 233.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIKey: WFRQIPBXUIAUKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCC#CCOCC(=S)Nc1ccccc1
InChIKey: UVJZDHGRQNYRIP-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.34, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
InChIKey: NCZOQPHQZJOIEL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.31, ALogP 2.12, HBA 4, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MRDPRCNTZZFMET-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 496.54, ALogP 3.61, HBA 7, HBD 2, PSA 96.39, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1Cl)NCc1ccccc1Cl
InChIKey: NNEWTFYPGINMGI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.2, ALogP 3.99, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: GEPFOJGQUAGBAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.37, ALogP 1.29, HBA 6, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)n2nc(C)cc2C)c1
InChIKey: WZKXIRZYCVLIHB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  7888.5 nM (pChEMBL 5.103000164031982)
Descriptors: MW 260.29, ALogP 2.21, HBA 5, HBD 0, PSA 53.35, QED 0.85
Compound (SMILES): SC1=NCCc2ccccc2C1c1ccccc1Cl
InChIKey: NLOAXZFZIURKOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.81, ALogP 4.36, HBA 1, HBD 1, PSA 12.36, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: RVNIUCRTBTYTAO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O
InChIKey: KZSLTCCXVXTCOE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.39, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: DLUMNNFOTOWHGY-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 515.61, ALogP 6.07, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
InChIKey: IKNPHJJJFISHDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 465.55, ALogP 4.14, HBA 7, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): CN(C)c1ccc(P(=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIKey: WQUJYKZQNJONJV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 538.53, ALogP 5.35, HBA 5, HBD 2, PSA 73.91, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)C3CC3)s2)cc1
InChIKey: KIIPOIJIJIQCCN-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 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 303.34, ALogP 1.92, HBA 6, HBD 1, PSA 81.06, QED 0.94
Compound (SMILES): CCCCSCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIKey: DALZUWQKJSUEIX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.67, ALogP 2.7, HBA 7, HBD 1, PSA 97.71, QED 0.48
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1C
InChIKey: GZJYUQIVPYGYEW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.5, ALogP 1.24, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCC(C)CC3)c2c1C#N
InChIKey: KFHVOZHVWAANSU-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 378.48, ALogP 2.53, HBA 6, HBD 1, PSA 73.67, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1Br
InChIKey: SGPFOQDTPIYOFM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 3.69, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: UFRDRUHXXDFRBJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.41, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: BVAIVGXZBLKFNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.47, ALogP 5.28, HBA 7, HBD 1, PSA 86.48, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: QZBXORJMNFUQQM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 257.38, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: PIGAVMPGGQBFFK-LULLPPNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.48, ALogP 3.26, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: PSTITRYDAFFGSV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.44, ALogP 5.43, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): O=C(CSc1nccn1-c1ccccc1)c1ccc(Br)cc1
InChIKey: JIOJKGCMYISMSZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.27, ALogP 4.61, HBA 4, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CC(=O)Nc1nc2c(ccc3ccccc32)s1
InChIKey: VHOMPDNBVNOAKT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.3, ALogP 3.41, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12
InChIKey: VJLONGAKINUBAA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: QDMKBPFKVHCOEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.09, ALogP 2.89, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCC2
InChIKey: VBYONGOUHSHGSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.73, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIKey: WRJYENHIJRQRFF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.36, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): CC(C)c1ccc(O)c(NC(=O)c2nc[nH]n2)c1
InChIKey: DBQOJGRDUAVBEQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.27, ALogP 1.89, HBA 4, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AEVQUNYDBXFHOP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 2.7, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1
InChIKey: KYDXOETYMSFDFZ-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 457.46, ALogP 3.49, HBA 6, HBD 2, PSA 105.46, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1N=C(S)NC
InChIKey: GHUNMSMWUMHIJJ-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 320.44, ALogP 3.73, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIKey: LRJYNNMGVQTTRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.35, ALogP 2.17, HBA 7, HBD 1, PSA 78.27, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCC2
InChIKey: KOZOEBOPDTXVRQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.79, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCN1CCCC1
InChIKey: WXJQPCRWHIIFSP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.38, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1
InChIKey: XKLSLQRIDUZKNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 2, PSA 99.03, QED 0.48