lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1
InChIKey: KKDVCBTUGFTZBC-HZPDHXFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.49, ALogP 4.37, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: FBPVCYMNRUKLFU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.46, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=C(COC(=O)CNC(=O)C1CCCCC1)NC1CCCC1
InChIKey: TWGCZDQVJXPHMR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.39, ALogP 1.28, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3CC[C@@H]2C1=O
InChIKey: KYPIWKDFSWOHAD-XZOUMYFSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 626.61, ALogP -0.79, HBA 15, HBD 2, PSA 213.86, QED 0.15
Compound (SMILES): Cc1c(CCC(=O)N2CCCCC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: ZZCRDBHSEARUTN-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 395.5, ALogP 5.09, HBA 4, HBD 0, PSA 63.66, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIKey: WJSKPAKORDDEJS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.82, ALogP 4.55, HBA 4, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)ccc1F
InChIKey: HBXREYIDXWZICN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.52, ALogP 3.28, HBA 6, HBD 1, PSA 93.45, QED 0.62
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)NCc2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IWBWGGKJAUDKCC-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 491.57, ALogP 2.42, HBA 9, HBD 1, PSA 108.11, QED 0.31
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Br)cc2F)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: QCSMFXJPMQNEEP-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 479.38, ALogP 5.28, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: OQGZIIXWZVNAQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.95, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H]2COP(=O)([O-])O[C@@H]2[C@H]1O.[Na+]
InChIKey: YIJFVHMIFGLKQL-LVRGBJGYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.82, ALogP 1.99, HBA 11, HBD 3, PSA 154.84, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1Cl
InChIKey: MOZPTZVDTZBDSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.97, ALogP 3.19, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1
InChIKey: PYDLGAVMODRLLW-JYRVWZFOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 2.25, HBA 6, HBD 2, PSA 114.76, QED 0.81
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc(OCC)c1OCC
InChIKey: PFCXUNHEYKSLOK-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. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.94, ALogP 6.74, HBA 6, HBD 1, PSA 82.82, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: MTMLYZJUNIWXBK-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 392.46, ALogP 2.18, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3cc(C)ccc3n2C)c1
InChIKey: NPPOLQCLILZRDO-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 324.38, ALogP 3.76, HBA 4, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: BDFDRELGDIRLOT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 306.48, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1
InChIKey: FOQICAKTBPKLFB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.51, ALogP 3.26, HBA 4, HBD 2, PSA 99.34, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1
InChIKey: DEFHFIZMENVGPH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.41, ALogP 3.42, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: NSVBJKLIWFMPHN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.5, ALogP 4.06, HBA 8, HBD 1, PSA 95.71, QED 0.51
Compound (SMILES): O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1
InChIKey: GHSIIQYXUXRVJA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 402.42, ALogP 1.37, HBA 5, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)sc2c1
InChIKey: VKJFJZOAHWSTSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.56, ALogP 4.54, HBA 5, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CC(C)c2ccccc2)CC1
InChIKey: JXBLPJGBROKOIX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 498.69, ALogP 4.14, HBA 5, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1
InChIKey: NBXMTMFXZYMKMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.47, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIKey: HCYVKCJYEJLRBL-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 403.85, ALogP 3.44, HBA 6, HBD 1, PSA 94.2, QED 0.53
Compound (SMILES): O=c1n(Cc2ccccc2)nc2n1-c1ccccc1OC2
InChIKey: IAYQCHRBWMONRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 1.97, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
InChIKey: XEUHZOUOUOKIRY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.51, ALogP 3.99, HBA 7, HBD 3, PSA 146.62, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12
InChIKey: PIJDWNSPXFRERR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.52, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2O)c1
InChIKey: AJQYLTPCKXXOGQ-AYRAGVBKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.61, ALogP 2, HBA 15, HBD 1, PSA 183.94, QED 0.22
Compound (SMILES): CCCCCn1c(NCc2ccccc2OC)nc2ccccc21
InChIKey: IBPSAZIRVZJYLH-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 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIKey: OUZHDVSWCTVUDX-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 403.89, ALogP 6.45, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cnc(C)cn4)c3c2)c1
InChIKey: HWQKXWWKSLBGGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: XXSAJIANMYESMB-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 278.36, ALogP 4.35, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: JXJNHTYSRYOVAC-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 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC
InChIKey: AEUVZKDKMGTAMY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.35, ALogP 3.22, HBA 5, HBD 1, PSA 77.62, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: BRUSGSXQPCAEKG-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 339.42, ALogP 2.64, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: ZSUDQOOAUIJSQP-MLZMWGOWSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.55, ALogP 1.95, HBA 9, HBD 3, PSA 146.99, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1
InChIKey: WKSNVZGAQCZSLN-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 436.89, ALogP 3.67, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CCOc3ccc(C)cc32)cc1
InChIKey: CVWHSROGAADIPY-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 354.41, ALogP 3.53, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc(O)nc3ccccc23)CC1
InChIKey: MGNWCPCRCQZKDI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.37, ALogP 2.36, HBA 5, HBD 1, PSA 79.73, QED 0.88
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12
InChIKey: GWJPZODEJKTZCR-MBSDFSHPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.57, ALogP 3.71, HBA 6, HBD 3, PSA 138.85, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: SALXUIQPJTVIJB-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 318.33, ALogP 4.68, HBA 5, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CCCCN(CC)Cc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIKey: BIFQMSUQDCUZCB-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 455.96, ALogP 3.36, HBA 6, HBD 2, PSA 100.88, QED 0.57
Compound (SMILES): CCc1sc(Nc2cccc(C)c2)nc1-c1cc2cccc(OC)c2oc1=O
InChIKey: FMXFJTDLELINRL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.48, ALogP 5.54, HBA 6, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCc4ccccc4)cnc23)cc1OCC
InChIKey: SOSQQNDVXFHBFC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.56, ALogP 4.78, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C
InChIKey: BOBLHFUVNSFZPJ-UVUAMPLCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.53, ALogP 2.99, HBA 7, HBD 1, PSA 106.97, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3cccnc3)ncn2)cc1
InChIKey: ZHFMFRZJDXHRCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.4, ALogP 2.85, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1cccc(N(C)C)c1
InChIKey: BJQHPHLOVQMVEG-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 397.47, ALogP 4.37, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1
InChIKey: DMRANFZSGHMPNG-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 437.57, ALogP 4.4, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: QBPYIPGZFXKHHI-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 287.41, ALogP 2.28, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: VSZQAGRDHVTVMS-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 439.34, ALogP 6.19, HBA 3, HBD 1, PSA 51.1, QED 0.38
Compound (SMILES): CC(C)CCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: FMCUQYLSQNGEQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.53, ALogP 4.06, HBA 5, HBD 1, PSA 51.85, QED 0.61
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OPHQGUWFNHXLHY-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 394.47, ALogP 4.41, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: DKUUSTDWLUZJBV-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 452.58, ALogP 1.29, HBA 7, HBD 0, PSA 101.69, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3ccc(F)cc3)c2c1
InChIKey: RXGCZQHPXDNMPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.36, ALogP 3.68, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): COc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: KLERVSJEPAGLAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.59, ALogP 5.59, HBA 7, HBD 2, PSA 98.49, QED 0.32
Compound (SMILES): CCCCCn1cc2c(c1-c1ccc(Cl)cc1)c(=O)n(C)c(=O)n2C
InChIKey: IAOBQLNXCRCCDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 359.86, ALogP 3.55, HBA 5, HBD 0, PSA 48.93, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(F)c(F)c4)ccc32)cc1
InChIKey: ZXRPCNARVNQRND-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 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(=O)c1cccc(Nc2cc(C)nc3nc(-c4ccccc4C)nn23)c1
InChIKey: KRCOXMQMAFKCKD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.42, ALogP 4.35, HBA 6, HBD 1, PSA 72.18, QED 0.55
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: XTZAKJOQFBZKKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.87, ALogP 4.67, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): COc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: JUBIOBYUKQYDIW-CHHVJCJISA-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 576.67, ALogP 7.16, HBA 4, HBD 1, PSA 67.87, QED 0.24
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccc(C)cc1
InChIKey: POHZSTUCZUDQCW-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 380.49, ALogP 5.7, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBHKQCSFTHXCMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.88, ALogP 5.29, HBA 7, HBD 2, PSA 114.98, QED 0.29
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1
InChIKey: RGGBKQWLICIXHZ-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 446.98, ALogP 5.94, HBA 3, HBD 1, PSA 43.26, QED 0.38
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: CONLSEWQUXQNNT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.53, ALogP 4.94, HBA 8, HBD 1, PSA 99.35, QED 0.2
Compound (SMILES): Cc1cccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c1
InChIKey: ZBHNJXFASIVHIA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.61, ALogP 6.1, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1
InChIKey: YRXKNBRJRUBHOV-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 457.33, ALogP 6.97, HBA 3, HBD 1, PSA 55.13, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2cc(C)nc3nncn23)CC1
InChIKey: SCXXWQFYTQMZEA-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 324.39, ALogP 1.77, HBA 7, HBD 0, PSA 58.79, QED 0.73
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(N2Cc3cccc(OC)c3Oc3ncccc32)s1
InChIKey: HZSXWDZHWFQQGV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.92, QED 0.4
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccc(C)c(F)c4)CC3)ccc21
InChIKey: ZCCRQPULTHOTNY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 458.56, ALogP 4.04, HBA 4, HBD 1, PSA 74.65, QED 0.64
Compound (SMILES): COCCNC1=N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: VWURODAJFFFZOZ-NRFANRHFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.38, ALogP 4.05, HBA 6, HBD 1, PSA 63.16, QED 0.49
Compound (SMILES): Cc1cccc(C)c1OCc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIKey: BHVQTXXXJRJAJQ-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 362.45, ALogP 4.62, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1cccc(F)c1
InChIKey: DMSHEUWVNUNEED-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.51, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): Cc1c(C2=CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1
InChIKey: POSBQGZBPIFIAE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 519.71, ALogP 5.25, HBA 4, HBD 0, PSA 62.62, QED 0.43
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc12
InChIKey: GTOUWYDSBQRHSJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.99, ALogP 3.38, HBA 6, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: GPHHHPCQSXBUGS-XDJHFCHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.55, ALogP 6.03, HBA 7, HBD 0, PSA 80.28, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
InChIKey: QEVHRUUCFGRFIF-ZVZYUEBCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: IELDVTGSGKCIKE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.54, ALogP 6.1, HBA 4, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(F)cc1F
InChIKey: ZBXSFCNRPHBRJD-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 432.45, ALogP 3.06, HBA 6, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OSSFIZQHIXDDLH-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 341.37, ALogP 1.89, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIKey: SNASXXBOSZBPHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.86, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.61