lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(N)=O)n2C
InChIKey: WQOTXNKXLHKLLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.42, ALogP 1.45, HBA 7, HBD 1, PSA 101.25, QED 0.57
Compound (SMILES): CCC1CN(C(=O)Nc2cccc(OC)c2)c2ccccc2O1
InChIKey: RYOPNSXVORSTOA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 3.9, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NCc3ccccc3)o2)cc1
InChIKey: DELYUVFVVQETDG-JLHYYAGUSA-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 345.4, ALogP 4.73, HBA 5, HBD 1, PSA 71.08, QED 0.67
Compound (SMILES): Cc1sc(NC(=O)C2=COCCO2)c(C#N)c1C
InChIKey: FZSHACDLNMTAQX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.31, ALogP 2.06, HBA 5, HBD 1, PSA 71.35, QED 0.89
Compound (SMILES): O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccccc1
InChIKey: SFAIYLNHIGBDMY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91144 nM (pChEMBL 4.039999961853027)
Descriptors: MW 408.07, ALogP 4.17, HBA 4, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)CC2)cc1
InChIKey: FSDRWZAYFRFIQQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.53, ALogP 2.68, HBA 7, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): CSc1cccc(NC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)c1
InChIKey: GTRCPOKRTCEDCN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 395.51, ALogP 4.28, HBA 6, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1OC
InChIKey: QGCINVQZNLPENA-GXDHUFHOSA-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 426.49, ALogP 3.98, HBA 7, HBD 1, PSA 97.65, QED 0.41
Compound (SMILES): Cc1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1Cl
InChIKey: YBIQTNOOHXAECQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.87, ALogP 4.91, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIKey: ZZNIXQITYXSSPA-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 468.58, ALogP 3.41, HBA 6, HBD 1, PSA 101.37, QED 0.6
Compound (SMILES): CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O
InChIKey: PJBSZKOIVKURQR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 3.6, HBA 5, HBD 2, PSA 108.57, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nonc2-c2ccc(OC(C)C)cc2)cc1
InChIKey: OIBCJVYDGIHIMZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.43, ALogP 4.56, HBA 6, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): CN1Cc2sccc2C(c2ccc(O)c(O)c2)C1
InChIKey: SYHALWYYSDMSLE-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 = 23109.3 nM (pChEMBL 4.639999866485596)
Descriptors: MW 261.35, ALogP 2.74, HBA 4, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIKey: GXKYZANVBKVGOS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.2, ALogP 4.02, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c(F)c1
InChIKey: QFFQPHWQTVBBAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.23, ALogP 6.06, HBA 4, HBD 1, PSA 78.92, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIKey: RICLDYKZXVMKKE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.96, ALogP 5.01, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1
InChIKey: MDQIFZUTKDTMJQ-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 561.08, ALogP 4.55, HBA 6, HBD 2, PSA 102.2, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
InChIKey: ZHCLPWVEORSDKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.44, ALogP 4.96, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O
InChIKey: IPUPBUPXRBNEAZ-MDZDMXLPSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 385.42, ALogP 1.22, HBA 8, HBD 1, PSA 113.39, QED 0.44
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: IOFQNSWBKPWVEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.46, ALogP 5.64, HBA 6, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCCC1
InChIKey: ZEMBJDYFZMTGDH-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 456.59, ALogP 5.73, HBA 3, HBD 3, PSA 73.47, QED 0.42
Compound (SMILES): CCCCC1=CC2=C(OC(C)=O)C(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: XZSBTOIDWLNYLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.38, ALogP 3.15, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)c1
InChIKey: IWDBOITYOZDJFS-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 466.59, ALogP 4.33, HBA 5, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIKey: FQKBRLJTDBIJPT-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 344.37, ALogP 1.59, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)cc1
InChIKey: AUSMEKKWAHWXKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.54, ALogP 5.27, HBA 5, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): c1ccc2sc(SNC3CCCCC3)nc2c1
InChIKey: DEQZTKGFXNUBJL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.42, ALogP 4.23, HBA 4, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=c1c2sc3ccccc3c2n(Cc2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccc(F)cc1
InChIKey: NJSIDFXCSFPPPH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.47, ALogP 5.63, HBA 5, HBD 0, PSA 44, QED 0.31
Compound (SMILES): COc1ccccc1CNC(=O)CCn1cnc2ccccc2c1=O
InChIKey: AQSCMASZEILDLC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 2.11, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): CCCc1nc2ccccc2n2c(-c3cccc(C)c3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: FUKLWOKMPGQPCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.49, ALogP 3.97, HBA 6, HBD 0, PSA 61.3, QED 0.45
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC(=O)COc3ccccc3)cc12
InChIKey: DPLVYADYWAAXLO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.47, ALogP 5.43, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): COc1cc(C)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JETSDIPTVSZMLI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CC(c1ccccc1)n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C
InChIKey: UWDONWBRNOYDIO-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 438.33, ALogP 4.08, HBA 5, HBD 0, PSA 48.93, QED 0.48
Compound (SMILES): CCC(C)Sc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: LKGDFZBBIRAEPA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 401.58, ALogP 6.81, HBA 4, HBD 1, PSA 29.33, QED 0.34
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIKey: GANNTGUKFFRLAW-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.97, ALogP 4.57, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)sc2c2ccccc21
InChIKey: DJQNOBAWIQJWJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.59, ALogP 3.83, HBA 6, HBD 1, PSA 57.58, QED 0.43
Compound (SMILES): c1ccc(COc2ccc3nocc3c2)cc1
InChIKey: XZTAKMOATMXXIU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 3.41, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)Nc4cc(C)cc(C)c4)ccc3n2)cc1
InChIKey: MPNHPTCEVVIDQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.52, ALogP 4.75, HBA 6, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)o2)c1
InChIKey: ZQZSGCYHYXGERR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.96, ALogP 5.52, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1Cc1ccc(C)cc1
InChIKey: XFENGYRHYCIOFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 3.69, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)Nc1ccc(Br)cc1F)CCO2
InChIKey: BFDYGZLQUVJSTK-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 365.2, ALogP 4.33, HBA 2, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CN(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: DKMHSWCFQGQCIK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 256.27, ALogP 3.73, HBA 4, HBD 0, PSA 71.1, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: QQBJRZIIJZFEDY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 491.61, ALogP 4.22, HBA 4, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.Cl
InChIKey: YBQCGAZQAVUJNN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 594.76, ALogP 4.88, HBA 8, HBD 0, PSA 92.28, QED 0.24
Compound (SMILES): Clc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: JSJIUICUDGQXOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccc(F)cc1
InChIKey: WMJWVIAQYBYMRH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.56, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CCC)S(=O)(=O)c2ccccc21
InChIKey: WNYUYHMXEJJRAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.52, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: XYTXZBYXOJHMSX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 3.12, HBA 5, HBD 2, PSA 89.43, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3cnn(-c4ccc(F)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: HYTOVMVVXQBTQN-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 618.8, ALogP 5.68, HBA 7, HBD 1, PSA 82.94, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: KISPDZOKWAYMPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 2.83, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1
InChIKey: LDVKUCOYIYOZMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.39, ALogP 3.84, HBA 5, HBD 1, PSA 85.61, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIKey: LUBJMUYXZUMIEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 3.64, HBA 4, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: ILYHISHVCYUTBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.94, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: ZMBBSWIXQGKADT-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 257.34, ALogP 2.51, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC
InChIKey: CSHHQVZJYCWYAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.53, ALogP 3.8, HBA 9, HBD 2, PSA 112.42, QED 0.46
Compound (SMILES): CCOc1ccccc1CNC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: DHPATXUUOOHGCN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.98, ALogP 5.58, HBA 5, HBD 1, PSA 69.29, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)c4ccc(Br)o4)c(C)n3n2)cc1
InChIKey: JFXVRMWROKLHGD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.34, ALogP 4.1, HBA 7, HBD 1, PSA 81.66, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: FBFISYMGQUXGNW-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 476.56, ALogP 4.08, HBA 7, HBD 2, PSA 104.65, QED 0.42
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: DWTBWDARXYVQNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIKey: YOHQSPBHMGHOCZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.42, ALogP 4.64, HBA 7, HBD 1, PSA 120.39, QED 0.33
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1
InChIKey: KEDQRFFAYATDGT-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 480.63, ALogP 5.36, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCCO2)NC1CCCCC1
InChIKey: DTUODAIRZMBAPX-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 319.36, ALogP 2.06, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: UZLVWFBPDXMRGC-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 404.56, ALogP 5.49, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)cc1)c1cc(-c2ccccc2)ccn1
InChIKey: CAFJRYZOASVVRQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.12, ALogP 5.62, HBA 4, HBD 3, PSA 68.87, QED 0.17
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(Cl)ccc2O)no1
InChIKey: DKOWAJJHHXQQGR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)c(OC)c1
InChIKey: OAWBBIQCFBMSDY-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 483.39, ALogP 5.67, HBA 5, HBD 1, PSA 60.45, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3
InChIKey: YVARRMRHNHPTMF-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 415.44, ALogP 2.66, HBA 6, HBD 1, PSA 106.28, QED 0.77
Compound (SMILES): O=C([O-])CC[C@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: ULLWFPOIZHYSCE-DXYFNVQQSA-K
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.25, ALogP 0.43, HBA 4, HBD 4, PSA 141, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2ccccc21
InChIKey: QJKNSKJUTWRILY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 602.64, ALogP 2.74, HBA 10, HBD 2, PSA 146.96, QED 0.22
Compound (SMILES): CCOc1ccc(CNC(=O)CN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: XHEMTBSEPYDYBG-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.54, ALogP 3.33, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: HRTGXYRKXVXFFP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 565.48, ALogP 5.96, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1
InChIKey: KKUJUVOEUPSRQJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: YHQUHBOVRPXHKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.38, ALogP 4.4, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(S(C)(=O)=O)CC2)C1
InChIKey: WPTBQDYXRJDOQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.5, ALogP 2.33, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIKey: GTVGTXJUEBOANN-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 451.91, ALogP 3.03, HBA 7, HBD 0, PSA 90.21, QED 0.59
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cc3ccccn3n2)c1
InChIKey: CIRZSFXXJPEOKF-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 325.37, ALogP 3.38, HBA 5, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CSc1ccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: JVECDXYYLCBMHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.49, ALogP 3.56, HBA 8, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4cccc(Cl)c4C)c(N)c3cc2C1
InChIKey: OMPYHHDQMJFIRG-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 400.94, ALogP 4.47, HBA 5, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(C(C)(C)C)cc2)C=CC1OC(C)=O
InChIKey: OLDTWKJGJZXYRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.45, ALogP 3.15, HBA 5, HBD 0, PSA 61.83, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C
InChIKey: SFROBAKDWBZONM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 8548 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.41, ALogP 1.39, HBA 8, HBD 2, PSA 121.42, QED 0.62
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3ncc(C(=O)Nc4ccccc4)c(=O)n3C)sc2c1
InChIKey: VOQHQRKXOPHYJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.56, ALogP 3.68, HBA 8, HBD 2, PSA 105.98, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)[C@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1
InChIKey: GKKIPFMPCBTSQL-NBOOZHPXSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 689.85, ALogP 3.07, HBA 9, HBD 3, PSA 174.04, QED 0.3