lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: CHEXOEKCULKFLE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.43, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: ZVBXXNPQNWXEEC-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 420.47, ALogP 2.39, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1
InChIKey: XZPVCGCFLAQQSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.48, ALogP 6.63, HBA 4, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIKey: SRNJFFZNRXKBLI-RJVBPIPUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.57, ALogP 5.53, HBA 4, HBD 2, PSA 80.57, QED 0.44
Compound (SMILES): CC1CCN(C(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: DTLWHGNMTJNXLA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.96, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2)cc1
InChIKey: YDEOHQWOQYJLOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.42, ALogP 4.69, HBA 5, HBD 1, PSA 77.77, QED 0.45
Compound (SMILES): Cc1ccnn1-c1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1
InChIKey: BXWPWQWXHBJXDE-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 364.45, ALogP 3.34, HBA 5, HBD 1, PSA 63.3, QED 0.73
Compound (SMILES): CC(C)CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1
InChIKey: IEXCFFRNTHAZNE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 382.53, ALogP 5.57, HBA 4, HBD 1, PSA 62.12, QED 0.66
Compound (SMILES): N[C@H](CCC(=O)NCC(=O)O)C(=O)O
InChIKey: ACIJGUBIMXQCMF-SCSAIBSYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP -1.62, HBA 4, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1ccncc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: SOHNPNFOUNPNOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.85, ALogP 4.41, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCN3CCCCC3C)nc(C)nc21
InChIKey: GRXKIGKERWPDGZ-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 424.57, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIKey: CVRFECMYQCCMKW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.37, ALogP 3.66, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: QUOLYMHUWJNYSU-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 436.42, ALogP 2.78, HBA 8, HBD 0, PSA 128.67, QED 0.3
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1
InChIKey: HHWZOEFQMYSOAR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.61, ALogP 2.83, HBA 4, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIKey: GQWTVJRIVIKIIJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.39, ALogP 5.45, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1cc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)nc2ccccc12
InChIKey: ZCUKATMMNABWJT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.62, ALogP 6.09, HBA 6, HBD 1, PSA 67.77, QED 0.37
Compound (SMILES): N#Cc1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1
InChIKey: YLGBCPZQYJPRSM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 367.48, ALogP 2.47, HBA 6, HBD 1, PSA 90.27, QED 0.9
Compound (SMILES): Cc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: DPOSZRWJNAFHKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.57, ALogP 3.32, HBA 6, HBD 2, PSA 110.42, QED 0.48
Compound (SMILES): CCc1ccc(N(CC)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
InChIKey: MNXHKJUGGSRXGO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 4.33, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1
InChIKey: QVTHCOYOWAWJQH-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 499.63, ALogP 3.37, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CCCC(CCC)C(=O)Nc1nnc2n1CCS2
InChIKey: ZRLRJTZREKLVOU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.39, ALogP 2.54, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1cccc(Cl)c1
InChIKey: WTANHRWYJSZPFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.96, ALogP 5.22, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1OCC
InChIKey: LAMPAQYIATTYPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 513.59, ALogP 5.42, HBA 6, HBD 1, PSA 89.99, QED 0.3
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1)c1cccc(C)c1
InChIKey: XYDKAXJNMLVLPO-BUHFOSPRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 507.66, ALogP 5.22, HBA 5, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(CC(=O)NCC3CCCO3)c2=O)cc1
InChIKey: WVRVEALVWHJXBI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.53, ALogP 1.96, HBA 9, HBD 1, PSA 105.72, QED 0.42
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cnc(N3CCCC3)nc2C)cc1Cl
InChIKey: CXPFBWBGEMBOLG-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 376.84, ALogP 3.31, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): O=C(CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1)N1CCCCC1
InChIKey: UCYCIFZOEHSRFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.55, ALogP 1.66, HBA 7, HBD 0, PSA 99.85, QED 0.61
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIKey: JZGVIZLCJMPKIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.85, ALogP 3.68, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1N1CCCCC1
InChIKey: OJPFDSJRGDFXBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.48, ALogP 2.87, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccn1)C2=O
InChIKey: CPOIBDQYGWMZJE-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 313.44, ALogP 2.58, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1OC(C)=O
InChIKey: DYZHVOPXDKUAEV-RNLSBSPXSA-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 611.74, ALogP 5.76, HBA 9, HBD 0, PSA 99.55, QED 0.08
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIKey: VYGCBDAXGBVVFR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.49, ALogP 3.33, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: MQTHDCRBQYYBNC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.75, ALogP 3.99, HBA 6, HBD 0, PSA 70.79, QED 0.52
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)c(C)c1
InChIKey: ZIQNKWPBMPPCPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.6, ALogP 3.03, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: PVHOVFCQBQZKBA-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 405.43, ALogP 1.7, HBA 6, HBD 2, PSA 121.71, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: IUGVBCGIEONIOR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(CCC#N)c1=O
InChIKey: MNWNLLOAEINWDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.29, ALogP 0.47, HBA 7, HBD 0, PSA 87.7, QED 0.8
Compound (SMILES): CCOc1ccc(C2=Nc3cc(C(C)C)ccc3NC(c3cccs3)=N2)cc1
InChIKey: OSDNWKVBPNENNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.52, ALogP 6.22, HBA 5, HBD 1, PSA 45.98, QED 0.56
Compound (SMILES): CCC(C)NC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: WPWFKSSCHZCDDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.47, ALogP 4.57, HBA 5, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)NC(C)C)C3)C2)cc1
InChIKey: BSEPYDCLNYQUCJ-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.47, ALogP 2.74, HBA 3, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
InChIKey: JUYFEJAHQXTQGS-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 356.52, ALogP 4.75, HBA 5, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc(OC)c1
InChIKey: NSHVYBLLDKSXDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: USHIXTLHWVDUCI-KQYRIMJJSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 663.86, ALogP 5.75, HBA 5, HBD 2, PSA 101.89, QED 0.2
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-REQQFZRASA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1
InChIKey: SLTNROFCOFYVKY-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 430.57, ALogP 2.67, HBA 6, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21
InChIKey: XNGLZYGDRQGPFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.46, ALogP 2.6, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Br
InChIKey: WYOAFDSQAZBVHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.31, ALogP 2.34, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)cc1OC
InChIKey: HAAGFPXPZPRBFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.44, ALogP 3, HBA 8, HBD 2, PSA 110.87, QED 0.49
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: ILCGQFQKVMFXCZ-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 457.55, ALogP 3.45, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-SQISJKOFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC
InChIKey: AYNVPCCGOWHVSH-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 414.46, ALogP 2.24, HBA 7, HBD 1, PSA 78.49, QED 0.74
Compound (SMILES): O=C1CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1
InChIKey: LLHJKLMQPYNDIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.28, ALogP 3.37, HBA 4, HBD 0, PSA 56.51, QED 0.51
Compound (SMILES): CCC(C)Nc1ncnc2c1cnn2-c1ccc(F)cc1
InChIKey: UAQJJHJNVHZURX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.33, ALogP 3.17, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NC2CC3CCC(C2)N3C)c1
InChIKey: BRJHKFWVSHVRND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 2.35, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCN(Cc1ccc(N(C)C)cc1)C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HYXJASYNGSSQAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.63, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QTIIHYMOFSHNLO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.93, ALogP 3.03, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CCCCCCCCOc1c(OC)cc(/C=C/C(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1OC
InChIKey: YGEPYVAQKIHLFY-FYWRMAATSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.7, ALogP 6.42, HBA 5, HBD 0, PSA 51.24, QED 0.23
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccccn3)cc2N1
InChIKey: ANWHGBMKRQYAQP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.28, ALogP 1.45, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): CCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)CC2
InChIKey: YSHMCYSDEUEHBH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.54, ALogP 3.37, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): Cc1cc(C)cc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1
InChIKey: IEHXLRRWODPPQF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIKey: BOQMBHVONJJNFN-TUQAPMAVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 513.08, ALogP 4.37, HBA 3, HBD 2, PSA 85.51, QED 0.64
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)cc1
InChIKey: DMNAACDLHQYYGO-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 393.45, ALogP 2.5, HBA 7, HBD 1, PSA 98.88, QED 0.67
Compound (SMILES): CC(=O)N1c2ccccc2C(=O)C1N1CCN(c2ccccc2F)CC1
InChIKey: IXKWQEHAXBFZOY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.4, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1C
InChIKey: JASFOGNYTXDQAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.55, ALogP 2.62, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): COc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(C)nc23)cc1OC
InChIKey: FEANIWPBMFXRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.43, ALogP 4.7, HBA 5, HBD 0, PSA 48.65, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCC4)c23)cc1
InChIKey: GLZUJOAZKLDPQM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.47, ALogP 4.99, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)Nc1cccc3c1CCCC3)CC(C)O2
InChIKey: ZPJOXRKYCWCAOV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 4.69, HBA 2, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: SXKPIFDJSNJIKF-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 475.98, ALogP 5.16, HBA 5, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: WLPBAQMWDSCCEB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 523.45, ALogP 3.01, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1
InChIKey: JPMZXPGDWOXPJG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.47, ALogP 2.47, HBA 4, HBD 3, PSA 96.53, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: LRFQMYGPGKESBQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.44, ALogP 3.46, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1
InChIKey: AWODDNAWNXZCEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.37, ALogP 2.64, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O
InChIKey: BWGFZZHEFHFUHB-CPKIHRHESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.52, ALogP 4.8, HBA 7, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C)cc1
InChIKey: WWJSISOJAYCTEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.56, ALogP 3.35, HBA 6, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: MYUBTSPIIFYCIU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(c2c(C(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1
InChIKey: DMIOEOQWOUNOIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.48, ALogP 4.69, HBA 5, HBD 0, PSA 59.5, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2C
InChIKey: OYBGROAVUOSADN-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 363.82, ALogP 3.03, HBA 5, HBD 0, PSA 65.37, QED 0.72