lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1
InChIKey: DMSXATNIJAVYMG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.48, ALogP 5.89, HBA 5, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C
InChIKey: BSRIGWUIIFOJJQ-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 434.56, ALogP 3.1, HBA 6, HBD 1, PSA 93.53, QED 0.69
Compound (SMILES): CCC(C)Nc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: KAOOFVCRPUPNTB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.82, ALogP 5.25, HBA 6, HBD 1, PSA 84.22, QED 0.61
Compound (SMILES): CCc1ccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)cc1
InChIKey: DWWYDIBCINKRQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.37, ALogP 4.67, HBA 6, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1
InChIKey: PPVLHGDIWHZFSV-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 437.5, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCC2
InChIKey: CARFOZSNCIVRDD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.03, ALogP 6.52, HBA 5, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1
InChIKey: AXHAZUREEYRTIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 4.25, HBA 6, HBD 0, PSA 68.73, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)cc4C)n3n2)c1
InChIKey: KGPDJSNEEBRRED-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 3.73, HBA 6, HBD 1, PSA 76.36, QED 0.51
Compound (SMILES): Brc1ccc(-c2nnc3sc(CN4CCCCC4)cn23)cc1
InChIKey: TZLFUUWZKCCBIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.31, ALogP 4.21, HBA 5, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2sccc2C)n2ncnc2N1
InChIKey: OVFLTQUYTGGSAQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.91, ALogP 4.54, HBA 6, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc(C)n12
InChIKey: MNUVKHZDKOOKCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.94, ALogP 2.97, HBA 7, HBD 0, PSA 72.08, QED 0.46
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3nnnn3-c3ccc(O)cc3)oc(C)c12
InChIKey: VXQZUYKLHARMDO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.42, ALogP 1.96, HBA 11, HBD 3, PSA 152.08, QED 0.41
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(C(=O)OC)cc1
InChIKey: CZEPUPRPJMABOT-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.68, ALogP 5.36, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1ccc(Cl)cc1
InChIKey: QYQYZVBMABTKAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.72, ALogP 5.36, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1OC
InChIKey: NAPKGJSMGPEKOJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.38, ALogP 4.32, HBA 6, HBD 1, PSA 90.91, QED 0.54
Compound (SMILES): CCCOc1ccc(CNC(=O)Cn2cc3c(n2)-c2c(oc(C(=O)N4CCOCC4)c2C)CC3)cc1
InChIKey: ONRAAPXPTAQDCA-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 492.58, ALogP 3.13, HBA 7, HBD 1, PSA 98.83, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: OAMZMNKZXSKQNI-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 423.33, ALogP 3.55, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WQTGKLHQESDVBY-IURLTMSJSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIKey: YIMFWSZNHXJSMN-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 374.42, ALogP 4.11, HBA 4, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): COc1cc(O)ccc1C1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1C)n2C
InChIKey: KPXMKINVJYDALL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.52, ALogP 3.57, HBA 7, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: XLPHCPGCLFTIMY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 1.89, HBA 8, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc2ccccc2o1
InChIKey: HXCRBOLLXGIYCU-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 449.26, ALogP 5.96, HBA 5, HBD 2, PSA 88.5, QED 0.35
Compound (SMILES): COc1cccc(OC(=O)CSc2nnc(-c3cccs3)o2)c1
InChIKey: ASFNFGCJENRJCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.41, ALogP 3.5, HBA 8, HBD 0, PSA 74.45, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)CO2
InChIKey: CJYKRGKLXDQPBA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 504.58, ALogP 1.93, HBA 6, HBD 0, PSA 90.47, QED 0.57
Compound (SMILES): CC(C)=C[C@H]1[C@@H](COC(=O)c2ccccc2Cl)C1(C)C
InChIKey: MGRJCCWBLNKZOA-UONOGXRCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.81, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cn1c(=O)c2nc(SCc3ccccn3)[nH]c2n(C)c1=S
InChIKey: JEQRSEYZISVMFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.42, ALogP 2.02, HBA 7, HBD 1, PSA 68.5, QED 0.59
Compound (SMILES): C/C=C/c1ccc(OC(C)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: WCFYXOLUODJLKB-PFAYCKMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 3.94, HBA 5, HBD 2, PSA 68.15, QED 0.8
Compound (SMILES): CNC(=O)COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: LVZGPVZGQYGWFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.48, ALogP 2.98, HBA 6, HBD 2, PSA 102.32, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)oc2ccccc12
InChIKey: UUTVTUCKUCGJLX-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 398.89, ALogP 4.2, HBA 4, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): NNC(=O)CCSc1ccccc1
InChIKey: CKHPOCWCCXUBPP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 196.28, ALogP 1.16, HBA 3, HBD 2, PSA 55.12, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccc(F)cc3c2=O)cc1
InChIKey: NKENNYCNWGUQEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.51, ALogP 4.43, HBA 7, HBD 1, PSA 95.86, QED 0.34
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: KAYLPNFSANREGV-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.54, ALogP 3.05, HBA 7, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: UOOWXIRWAHGOBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(Cl)cc1)S2(=O)=O)c1ccc(Cl)cc1
InChIKey: WQPZUSWZJDAPAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.47, ALogP 6.13, HBA 6, HBD 0, PSA 80.23, QED 0.17
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCOCCO)ncnc32)c1
InChIKey: LQQQLJTXNXVHQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.36, ALogP 1.54, HBA 7, HBD 2, PSA 85.09, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(C)cc2)CCCCC3)cc1
InChIKey: PPCMTSSQGBWPLC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 448.59, ALogP 5.77, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21
InChIKey: MYTGWNIDLVNHJT-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.03, ALogP 5.66, HBA 5, HBD 0, PSA 59.38, QED 0.45
Compound (SMILES): COc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1
InChIKey: JYPZKHGNZJDHOU-IAGOWNOFSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 363.57, ALogP 5.1, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccccc23)cc1
InChIKey: JNLRZHYSGBUYLM-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.54, ALogP 5.48, HBA 4, HBD 0, PSA 64.1, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)C1
InChIKey: HWUHBHNZPIMNRK-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.43, ALogP 3.91, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)cc1Cl
InChIKey: JYWBLXIBHMYGOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.94, ALogP 6.16, HBA 3, HBD 2, PSA 66.59, QED 0.37
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)N=C(C)c1c(C)ccc(C)c1S2
InChIKey: QWYDYKAMXKPRPH-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.5, ALogP 4.68, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cc1coc2c(C)c(C)ccc12
InChIKey: UJORIIUDYSQWSI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.81, ALogP 4.89, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccc(F)cc2F)nc(=O)[nH]1
InChIKey: NMGAOQKCHQPUBV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.31, ALogP 2.09, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): COc1cc(C2CC(=O)Oc3ccc(O)cc32)cc(OC)c1OC
InChIKey: IOOLSQDBQRPPNU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.34, ALogP 2.86, HBA 6, HBD 1, PSA 74.22, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCc1ccc(OC(C)C)cc1)C(=O)CS2
InChIKey: YUAVUFIWTHBSTG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.62, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCc1ccc(Cl)cc1
InChIKey: NNVPNONHTJADEQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.9, ALogP 4.05, HBA 4, HBD 1, PSA 55.51, QED 0.5
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: RVJKKPUJZRHGKD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 538.63, ALogP 6.06, HBA 6, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)C3c3ccc(-c4ccco4)cc3)C(=O)N2C1c1ccc(-c2ccco2)cc1
InChIKey: FSOOYSBDWAMAPZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.66, ALogP 7.26, HBA 4, HBD 0, PSA 66.9, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: WNJRWSXNVPJKPV-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 480.95, ALogP 3.71, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-QZTJIDSGSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: RHSJBWSJASZFGF-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.94, ALogP 4.76, HBA 4, HBD 3, PSA 68.87, QED 0.23
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: BUISWGSNHZRQCM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSCc2ccc(F)cc2)cc1
InChIKey: RLRBGCYIZZHAQW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.6, ALogP 6.11, HBA 3, HBD 1, PSA 45.33, QED 0.35
Compound (SMILES): COc1ccc(CCNc2nc3ccc(C)cc3n3cnnc23)cc1OC
InChIKey: FDTBQFDSLQWJQM-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 363.42, ALogP 3.26, HBA 7, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1C
InChIKey: IYGLHAWQHWXIBT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 411.89, ALogP 4.58, HBA 5, HBD 0, PSA 68.46, QED 0.57
Compound (SMILES): O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccccc1
InChIKey: YXVIDZVPMWHTRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.92, ALogP 4.32, HBA 6, HBD 1, PSA 81.29, QED 0.41
Compound (SMILES): Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1C
InChIKey: OAIFYMMYPKJGJJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.55, ALogP 5.89, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): N#Cc1c(-n2ncnc2-c2ccccc2C(F)(F)F)sc2c1CCCCC2
InChIKey: AIBKNQVVYKIQAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.42, ALogP 5.16, HBA 5, HBD 0, PSA 54.5, QED 0.57
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(Cl)c3)N2C1=O)NCc1cccs1
InChIKey: QBHDKEPOWWCGCX-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 538.05, ALogP 4.44, HBA 7, HBD 2, PSA 103.23, QED 0.46
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: HCGPGENRXNVHNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.05, ALogP 4.94, HBA 6, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): Cc1c[nH]c(=O)nc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: LQPLYQITBVLFCE-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 332.41, ALogP 2.42, HBA 6, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1
InChIKey: OYNRQZBUHFEVER-QXODJYFNSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 590.63, ALogP 3.28, HBA 10, HBD 3, PSA 151.26, QED 0.24
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(Cl)ccc2O1
InChIKey: OBCBSCHWFPPOTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.84, ALogP 4.54, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c1cccc(Cl)c1
InChIKey: RMULKXLGLJSVRN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.88, ALogP 5.72, HBA 4, HBD 0, PSA 50.52, QED 0.41
Compound (SMILES): CCCn1c(=N)c(C(=O)NC(C)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: VVCBVVVSMOBCJF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.47, ALogP 3.03, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): CCCCCCCCCCOC[n+]1cn(Cc2ccccc2)c2ccccc21.[Cl-]
InChIKey: KGLJASFAFAYUAD-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 379.57, ALogP 6.09, HBA 2, HBD 0, PSA 18.04, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1C
InChIKey: VTKOYAZYLCFHOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.45, ALogP 4.31, HBA 2, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)coc2c1
InChIKey: XHOKPTJJQKFJCJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.89, ALogP 4.59, HBA 3, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): Oc1cccnc1CN1CCCCC1
InChIKey: BMRGAJCUJCTATP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 192.26, ALogP 1.77, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(/N=N\c3ccc(O)c4ncccc34)cc2)nc(C)n1
InChIKey: UUNGCXMWHCKSED-RQZHXJHFSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.42, ALogP 5.51, HBA 7, HBD 2, PSA 95.65, QED 0.46
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc2ccccc2c1C=Cc1ccccc1
InChIKey: IXCSPYVIFXGDRD-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 469.63, ALogP 7.92, HBA 1, HBD 0, PSA 20.31, QED 0.21
Compound (SMILES): COc1ccc(OC)c(CCNc2ncnc3onc(C)c23)c1
InChIKey: WSBDUILNRGSBQM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.35, ALogP 2.6, HBA 7, HBD 1, PSA 82.3, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1
InChIKey: FQRSNUBIBOOYEE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.39, ALogP 4.89, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: ZAOOAZCUUUTZAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.85, ALogP 4.91, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): Cc1cccc2c1cnn2C(=O)CCC(=O)N1CCC(C)CC1
InChIKey: BYOKGYXZOZUIKW-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 313.4, ALogP 3.02, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: NAUGFZMQBROMTF-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 328.76, ALogP 2.82, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: CXWWUFKVRPGTHW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.87, ALogP 4.67, HBA 6, HBD 0, PSA 66.76, QED 0.42
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(Br)cc3)C(=O)N2C1c1ccc(Br)cc1
InChIKey: WFMZEOAASVEOPI-SPSPGWCGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): C=C(C)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(CC)OC3
InChIKey: FAJNVYNERQZVOQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 426.61, ALogP 5.42, HBA 6, HBD 0, PSA 44.12, QED 0.3