lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12
InChIKey: IYVFCMDIFLDALO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.4, ALogP 1.39, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: OVQYKMPGGSKZPK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.5, ALogP 5.43, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1
InChIKey: YWFYZVSYSGCWRK-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 352.4, ALogP 1.53, HBA 7, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1
InChIKey: RELJWXRMRSZCTN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.42, ALogP 3.55, HBA 3, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: CQZCNHVQQDRZCO-UHFFFAOYSA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 477.41, ALogP 6.42, HBA 4, HBD 2, PSA 81.42, QED 0.41
Compound (SMILES): Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIKey: IKQKHOFOUCKRNA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13196.55 nM (pChEMBL 4.880000114440918)
Descriptors: MW 454.55, ALogP 3.92, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: UVYLHRRSINMFOR-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 298.39, ALogP 3.39, HBA 3, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): CC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: OGZOBWSIOJQSQK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.45, ALogP 3.1, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: ZQEMALXWGJXKBS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.49, ALogP 4.25, HBA 8, HBD 0, PSA 95.28, QED 0.44
Compound (SMILES): CCOC(=O)CCc1nc2ccccc2[nH]1
InChIKey: JPJXAIMBLLYVCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.26, ALogP 2.06, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: YFMDICSBNKOPAE-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 224.72, ALogP 3.85, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Nc1nc(NC(=O)c2ccco2)nn1-c1ccccc1
InChIKey: RGYKBCNAIBCCGK-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 269.26, ALogP 1.69, HBA 6, HBD 2, PSA 98.97, QED 0.75
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
InChIKey: UCUSKZJEPGFMAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 3.21, HBA 7, HBD 2, PSA 117.83, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccnc1)c1ccccc1
InChIKey: CASFAWHMFGSPEU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.43, ALogP 2.95, HBA 6, HBD 1, PSA 88.32, QED 0.63
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(Cl)cc2C)n1.Cl
InChIKey: HJYWPZFTSBPHNO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.73, ALogP 3.8, HBA 3, HBD 1, PSA 37.81, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: GSMSVQXSXGHSFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.37, ALogP 2.8, HBA 6, HBD 2, PSA 93.04, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nnc(SCc3ccccc3Cl)o2)CC1
InChIKey: NLBQZZZTNTYJKY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.94, ALogP 5.13, HBA 6, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): CCC(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: QGRBPJCIFSHSKG-CVEARBPZSA-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 368.48, ALogP 4.51, HBA 5, HBD 0, PSA 64.16, QED 0.78
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccncc1
InChIKey: OLDWWFJZRSOFQL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 234.33, ALogP 2.28, HBA 5, HBD 1, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCSC(C)(C)C)cc1
InChIKey: OZXMJWOLOGXWAG-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 251.39, ALogP 3.26, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZTXIWVMQGMPRCY-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 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)CCc1nc(O)c2ccccc2n1
InChIKey: CXRSFBQIKMGEJL-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 371.44, ALogP 2.6, HBA 6, HBD 1, PSA 92.62, QED 0.81
Compound (SMILES): CCC1=Nc2cc(C(=O)O)ccc2Sc2ccccc21
InChIKey: QRCZEZKMBUTHRX-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 71772.82 nM (pChEMBL 4.139999866485596)
Descriptors: MW 283.35, ALogP 4.38, HBA 3, HBD 1, PSA 49.66, QED 0.89
Compound (SMILES): Cc1cccc(CN2CCC(N3CC(C)OC(C)C3)CC2)c1.O=C(O)C(=O)O
InChIKey: QBAMANYQBGABIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.46, ALogP 3.07, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1
InChIKey: PNBLNMPRXOZVLN-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 285.3, ALogP 2.18, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)SCCO1
InChIKey: VEIMWHMCIOTBJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.01, ALogP 4.54, HBA 5, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: FFDKGYCYKGVPIT-ZRBLBEILSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.43, ALogP 4.06, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1cc(C)n2nc(Cc3ccccc3)nc2n1
InChIKey: WGMVLQQGLGNOJE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.29, ALogP 2.33, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIKey: CZKXTCGYXUGIEC-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 467.98, ALogP 2.69, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCn1c(CCCNC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: WAWYNVLJHVVPKI-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 325.39, ALogP 3.56, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCC(C)C)noc1-2
InChIKey: IMPJKZKJSIISAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.36, ALogP 2.83, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(CC(C)C)s3)ccc12
InChIKey: RPLRIDUIBGXHAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.43, ALogP 3.17, HBA 7, HBD 1, PSA 94.32, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: TUAREQMJESWARL-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 432.87, ALogP 4.17, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N(C)C)C3)cc2)CC1
InChIKey: HAFDOZSZGXNQCU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.52, ALogP 1.87, HBA 5, HBD 0, PSA 62.32, QED 0.7
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1
InChIKey: KHOQMUDZNVBMAR-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 382.49, ALogP 1.91, HBA 6, HBD 0, PSA 87, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccc(OC(C)C)cc1
InChIKey: PWTZXWVOVQWAMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.61, ALogP 2.85, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21
InChIKey: JVWIAEWOATZGMQ-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 328.37, ALogP 2.35, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C
InChIKey: PSQNPYPBMKCFHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 3.04, HBA 9, HBD 0, PSA 91.36, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: OOQHCHRXDFMUNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.39, ALogP 5.13, HBA 5, HBD 0, PSA 63.64, QED 0.4
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: FENJZXWEXBNMMV-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 386.52, ALogP 3.88, HBA 5, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): C=C1C(=O)O[C@@H]2C3OC3(C)CCC=C(C)CC[C@@H]12
InChIKey: KTEXNACQROZXEV-YKQCJFHZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)on2)ccc1[N+](=O)[O-]
InChIKey: JNSVXHHQYGUOBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.34, ALogP 3.21, HBA 6, HBD 1, PSA 107.5, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C
InChIKey: UZTGKQOXEBMFBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.33, ALogP 2.55, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): COc1cc(CNn2cnnc2S)ccc1OCC(=O)NC(C)(C)C
InChIKey: KZTVBTXHVARNFZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.46, ALogP 1.61, HBA 8, HBD 3, PSA 90.3, QED 0.65
Compound (SMILES): CCCOc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: RDTGBOGQVFYUDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.33, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UZSOIZZSGQKUTA-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC2CC(c3ccccc3)=NO2)cc1OC
InChIKey: DBHNZKYKRJTFAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.51, ALogP 2.31, HBA 10, HBD 0, PSA 101.87, QED 0.42
Compound (SMILES): CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1
InChIKey: IUIHYYSAVUBPQO-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 258.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): OCC(O)Cc1ccc2c(c1)OCO2
InChIKey: FYDVPEVHFUBOJG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.2, ALogP 0.31, HBA 4, HBD 2, PSA 58.92, QED 0.73
Compound (SMILES): CC(Sc1ccccc1)C(=O)NN=C1CCCCCC1
InChIKey: SCKIWEXVLOLPLV-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 290.43, ALogP 3.99, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12
InChIKey: VHYQGOIDOVHQGX-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 363.44, ALogP 3.61, HBA 4, HBD 2, PSA 96.61, QED 0.76
Compound (SMILES): Nc1nc2n(n1)C1(CCCCC1)C1=C(CCCC1)N2
InChIKey: CXLYVTYJFJIAGZ-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 259.36, ALogP 2.77, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ncn[nH]1
InChIKey: OIAKXEQHXKYOOF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.23, ALogP 0.48, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1
InChIKey: YFMUIIMOYGMKRD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.39, ALogP 2.99, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccco1
InChIKey: PHQAGUQZBMAXGN-KRWDZBQOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.35, ALogP 3.41, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): CC(C)C(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIKey: SKTVUEKHDROURR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.81, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1
InChIKey: WJGIEDHMNLLFDO-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 380.54, ALogP 4.31, HBA 5, HBD 2, PSA 51.1, QED 0.61
Compound (SMILES): CN(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: ZDYZHECSPYIYSS-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.43, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1SC
InChIKey: BRQVDITYGYFMBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOC(=O)C(CCCOc1cccc(OC)c1)C(=O)OCC
InChIKey: NNASCQDGQQFNKQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.37, ALogP 2.6, HBA 6, HBD 0, PSA 71.06, QED 0.37
Compound (SMILES): Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1
InChIKey: NYCGWHVOWNOSOH-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  52158 nM (pChEMBL 4.2829999923706055)
Descriptors: MW 469.37, ALogP 5, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CC)c3ccccc3)c2)cc1
InChIKey: SZMXMXCVORNAEE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.51, ALogP 4.86, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: JRCYIRMUPGYJQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.46, ALogP 5.01, HBA 6, HBD 0, PSA 65.49, QED 0.33
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1cccs1
InChIKey: OSOBPJJNPPIHGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.6, ALogP 4.88, HBA 6, HBD 1, PSA 74.13, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIKey: WQGRGOZBEDXSRU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: FADYQKSIESMOII-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: QYCUILLXNAQUEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 4.52, HBA 4, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: ZCRHTRDFEQDRIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.38, ALogP 2.79, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: WFYZBKIKWLFQCZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.58, ALogP 1.29, HBA 7, HBD 1, PSA 126.92, QED 0.6
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZOPBGPPQQAYOIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.57, ALogP 2.82, HBA 6, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: WZNMBLWDIBCZNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): COc1ccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c2c1
InChIKey: XALIEAGLSJTDTK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.35, ALogP 3.06, HBA 4, HBD 2, PSA 97.26, QED 0.53
Compound (SMILES): CCOC(=O)Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: ASZBWJQBOKYYNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.25, ALogP 2.97, HBA 6, HBD 1, PSA 87.21, QED 0.54
Compound (SMILES): Cc1ccc(N=Nc2cc(C)ccc2N)cc1
InChIKey: BBVUAJTZGSWJDD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COc1ccccc1C1Nc2c(sc3nc(C)cc(C)c23)C(=O)N1c1ccccc1
InChIKey: MWBYXTBAQSVAOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.52, ALogP 5.69, HBA 5, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: BYLKWMPIZGRAOD-VGOFMYFVSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5692 nM (pChEMBL 5.25)
Descriptors: MW 358.28, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc[nH]n1)c1ccc2ccccc2c1
InChIKey: LRJVAFILBKGVBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.31, ALogP 1.76, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: JPSWSDHWVOIDAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.94, ALogP 5.83, HBA 5, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): COc1cc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)ccc1O
InChIKey: JFKHGIDWMDQGKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.48, ALogP 4.74, HBA 6, HBD 2, PSA 71.68, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12
InChIKey: PRVYWQZVSCNDRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.45, ALogP 4.03, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): CCCCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIKey: PCDQYGJYOSFXDE-VIFPVBQESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.41, ALogP 3.55, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: JWBMNROGQMNFPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.35, ALogP 1.92, HBA 7, HBD 0, PSA 71.05, QED 0.56
Compound (SMILES): C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@](O)([C@H](O)C[C@]3(O)[C@H]4CC[C@H]5[C@]6(O)O[C@]4(C[C@]13O)[C@@]5(C)CC[C@@H]6O)[C@@]2(C)O
InChIKey: MZHXYVMEVBEFAL-DHICTHMZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.64, ALogP -0.53, HBA 9, HBD 7, PSA 154.08, QED 0.23
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1
InChIKey: XSVIMOCBYACATA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 1.94, HBA 8, HBD 1, PSA 89.99, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12
InChIKey: XJZIQNNJZWPUOX-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 4493 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.21, ALogP 4.03, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1
InChIKey: CFWUDFCCWDVQIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 2.98, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc2ncn(CCOc3ccccc3)c2cc1C
InChIKey: YGWKWAAOMKWUQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: VNJHUUNVDMYCRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91