lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1
InChIKey: SCEZOQXTEFGPRU-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 497.96, ALogP 4.55, HBA 6, HBD 1, PSA 96.02, QED 0.38
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: JSMHSYAJVQHEKP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.42, ALogP 1.46, HBA 7, HBD 0, PSA 75.11, QED 0.83
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C
InChIKey: OQKBDUNSLJADCU-UIOOFZCWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  72590 nM (pChEMBL 4.138999938964844)
Descriptors: MW 560.65, ALogP 4.66, HBA 6, HBD 3, PSA 138.85, QED 0.24
Compound (SMILES): c1cncc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: IYEYCSIHXGNRIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Cc1ccc(-n2cnc3cc(C(=O)NC4CCCCCC4)ccc32)cc1Cl
InChIKey: VGMLVTPLAVIBBY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 381.91, ALogP 5.44, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCCCN(C)C2CCCCC2)c2ccccc2n1
InChIKey: FLQCDXPXBHCUJM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.6, ALogP 5.37, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Cc1cccc(CNc2cc(-c3c(C)noc3C)ncn2)c1
InChIKey: SEPODMLSAFOWQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 3.67, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3cccs3)s2)cc1OC
InChIKey: XKKDWYZFAJZBNJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 4.17, HBA 6, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2
InChIKey: PVSWCIQNCLYJJV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 451.44, ALogP 1.49, HBA 7, HBD 2, PSA 123.27, QED 0.5
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: VKRREMFVKBHMEN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.42, ALogP 2.97, HBA 7, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)cc2)cc1
InChIKey: QYTYBNIRMZAYDH-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 455.51, ALogP 4.59, HBA 5, HBD 2, PSA 87.68, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3cccnc32)cc1C
InChIKey: UURVBXCESSRMOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 3, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c2cc(Cl)ccc2O1
InChIKey: CUHDZFMULYHXDW-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 433.98, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CCCCNC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3)nc12
InChIKey: YGRKLWGOHFWRET-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 369.49, ALogP 3.44, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCOc1ccccc1CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21
InChIKey: CNUKBZNCGGHZMY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.47, ALogP 3.86, HBA 5, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)c1
InChIKey: FGYGYWRCAIZOAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.42, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CN(C)c1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: CVBDXZWFSWLCEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 2.73, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4ccc(OC)cc4OC)cc3o2)cc1
InChIKey: DKZFPAWIMBWLCZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.48, ALogP 4.37, HBA 6, HBD 1, PSA 82.82, QED 0.45
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc(OC)c1
InChIKey: UJRSYGAGKOEWJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.88, ALogP 4.51, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: VLDPVDOERCFERJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.38, ALogP 4.37, HBA 3, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): COC(=O)NC(c1cccs1)C(C(C)=O)C(=O)OC
InChIKey: GJSRJPDEIBVWFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.32, ALogP 1.52, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2ccc(F)cc2)o1
InChIKey: ARTKFZUWRBMQOX-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 423.49, ALogP 2.74, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1C[N@@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey: RONWGALEIBILOG-UMFZPAAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: RXKZSFOGFFQEPP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.56, ALogP 2.78, HBA 9, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1C.Cl
InChIKey: VWMFJHZTXUWRNN-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 542.77, ALogP 5.46, HBA 6, HBD 0, PSA 73.82, QED 0.36
Compound (SMILES): CCCCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIKey: JZWDIZRUIFLDKD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.42, ALogP 1.69, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): O=C(CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12)Nc1ccccc1F
InChIKey: NNIOZCVUFRHUJC-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 401.45, ALogP 3.02, HBA 7, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): CN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)ncc2S1(=O)=O
InChIKey: MXEOJRVCJZPFOB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.49, ALogP 4.03, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccoc4)nc4ccccc34)c2c1
InChIKey: FGELOUNAQVPTSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 5.03, HBA 5, HBD 2, PSA 75.97, QED 0.43
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(Oc3ccccc3)nc21
InChIKey: ZZHMRFHEKUXLHS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.29, ALogP 1.89, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: QBJSECCFGHEGBF-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 486.06, ALogP 5.91, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: XFZJEEAOWLFHDH-LEZVGZISSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 578.53, ALogP 3, HBA 12, HBD 10, PSA 220.76, QED 0.16
Compound (SMILES): COc1ccccc1OCCn1c(C(C)Oc2ccccc2)nc2ccccc21
InChIKey: HEFSLCUPEJLWKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 5.26, HBA 5, HBD 0, PSA 45.51, QED 0.41
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: NHGKNFKPVPCJSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: YJUSXTIHESTBMD-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 522.79, ALogP 6.03, HBA 4, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1
InChIKey: SPWIVAGBOPEXBQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.71, ALogP 3.68, HBA 6, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): CCc1ccc(CN2CCc3nc(Nc4ccccc4)ncc3C2)cc1
InChIKey: IINSYWDIHGAJNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.46, ALogP 4.34, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1OC
InChIKey: MPAGSLFSGAVRRB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.48, ALogP 4.27, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)cc2OC)cc1
InChIKey: AXDVGYOZZNSGES-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 464.48, ALogP 3.58, HBA 8, HBD 4, PSA 142.58, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: BVQIUZYUZNTLCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.83, ALogP 5.15, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]
InChIKey: REACMANCWHKJSM-DWBVFMGKSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 532.56, ALogP -1.89, HBA 8, HBD 3, PSA 190.88, QED 0.2
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2cc1OC
InChIKey: WJCXASZBRIAWRD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.98, ALogP 5.23, HBA 6, HBD 2, PSA 81.59, QED 0.35
Compound (SMILES): Cc1cccc(CS(=O)(=O)CC2Nc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)c1
InChIKey: QNHXYVPNIOWREI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.56, ALogP 3.27, HBA 5, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-MSOLQXFVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCOC)ccc2Sc2ccccc21
InChIKey: BCRGCFPKMSWQTJ-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 354.48, ALogP 4.45, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): COCC(=O)N1CCC2(CCCN(C(=O)Nc3ccc(OC)cc3)C2)CC1
InChIKey: SEFRDWQPJISTDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.47, ALogP 2.58, HBA 4, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: RZOZLRUTNFSPGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.43, ALogP 1.67, HBA 6, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): Cc1cc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)ccc1Cl
InChIKey: CTBQHUUCWRKJPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.78, ALogP 4.29, HBA 6, HBD 0, PSA 70.79, QED 0.5
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: AYDZBUWYWCGNIT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccccc1
InChIKey: AOTLBNMXHMXFHJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1.Cl
InChIKey: KBPZBOSJIZEELA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.46, ALogP 4.15, HBA 5, HBD 0, PSA 45.51, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1
InChIKey: CBZNZBRVWIYNOU-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 477.54, ALogP 4.29, HBA 6, HBD 1, PSA 96.02, QED 0.39
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21
InChIKey: OMDWIOZOKLSURD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.37, ALogP 1.99, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): COCCNC(=O)CSc1nc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1-c1ccc(Cl)cc1
InChIKey: GDRLDZVEQASAST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492, ALogP 4.28, HBA 7, HBD 2, PSA 94.7, QED 0.31
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: VDOOYKMIUUVAOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.55, ALogP 4.43, HBA 5, HBD 0, PSA 53.74, QED 0.44
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: SBAUFXCXVOMIGM-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.47, ALogP 3.15, HBA 3, HBD 0, PSA 28.48, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc3c(c(SCC(=O)N(C)c4ccccc4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: GVBUNURHHMHLDC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.61, ALogP 5.1, HBA 7, HBD 1, PSA 88.44, QED 0.26
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)c1
InChIKey: NHPAFSFHYADRMG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 437.91, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): CC1=C(c2ccc(NN=C(C#N)C#N)cc2)NNC(=O)C1
InChIKey: SCRSURWTCRGXGL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.29, ALogP 1.26, HBA 6, HBD 3, PSA 113.1, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: SYBFGWZAVXGHNV-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 383.47, ALogP 5.31, HBA 5, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccc3O)nc3cc(C)ccn23)cc1
InChIKey: ATKPIZQFBDDTBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 5.07, HBA 4, HBD 2, PSA 49.56, QED 0.55
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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.9, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): Cc1sc(NC(=O)C2=COCCO2)c(C#N)c1C
InChIKey: FZSHACDLNMTAQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 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): COc1ccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)CC2)cc1
InChIKey: FSDRWZAYFRFIQQ-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 424.53, ALogP 2.68, HBA 7, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIKey: ZZNIXQITYXSSPA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.58, ALogP 3.41, HBA 6, HBD 1, PSA 101.37, QED 0.6
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIKey: GXKYZANVBKVGOS-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 360.2, ALogP 4.02, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1
InChIKey: ZHCLPWVEORSDKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.44, ALogP 4.96, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCCC1
InChIKey: ZEMBJDYFZMTGDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.59, ALogP 5.73, HBA 3, HBD 3, PSA 73.47, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)cc1
InChIKey: AUSMEKKWAHWXKW-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 = 10000 nM (pChEMBL 5)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.42, ALogP 4.23, HBA 4, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)CCn1cnc2ccccc2c1=O
InChIKey: AQSCMASZEILDLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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 Inhibitors and Substrates 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): 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: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4258 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.58, ALogP 6.81, HBA 4, HBD 1, PSA 29.33, QED 0.34
Compound (SMILES): Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)o2)c1
InChIKey: ZQZSGCYHYXGERR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.96, ALogP 5.52, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): CN(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: DKMHSWCFQGQCIK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 2935 nM (pChEMBL 5.53000020980835)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CCC)S(=O)(=O)c2ccccc21
InChIKey: WNYUYHMXEJJRAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
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