lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2ccc3cc(C(=O)N4CCN(c5ccccc5)CC4)[nH]c3c2n1
InChIKey: WODBXRXCFFCYNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 3.99, HBA 3, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccccc1F
InChIKey: WPBQBOVOGOFSGI-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 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIKey: GJZLUHFZTALGON-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 542.62, ALogP 4.05, HBA 8, HBD 2, PSA 115.34, QED 0.31
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)c1
InChIKey: WIFHYXSBFLWKJA-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 463.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1
InChIKey: SACNGXHJLIEUQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.53, ALogP 4.52, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)c1OC
InChIKey: ZWAFANZFYKXBHX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.47, ALogP 3.51, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cc3ccccc3c(C(=O)O)c2O)cc1
InChIKey: ROSNSSVBDFGLGW-VXPUYCOJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.37, ALogP 3.31, HBA 6, HBD 3, PSA 142.41, QED 0.6
Compound (SMILES): COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cc(C)ccc4C)nn32)ccc1O
InChIKey: OZOUMNBPIWKYDL-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 541.68, ALogP 6.14, HBA 8, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Oc1ccc2ccc(=O)oc2c1
InChIKey: VLZOPJFXLQTBMZ-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 353.33, ALogP 2.62, HBA 6, HBD 1, PSA 94.84, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1
InChIKey: IHTUQIPWEUKWSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.58, ALogP 3.93, HBA 7, HBD 0, PSA 89.29, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1
InChIKey: VPASHMGPXVMRID-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.48, ALogP 4.52, HBA 5, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1SCC(=O)NCc1ccco1
InChIKey: RBFSFECXFHFJAT-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 394.5, ALogP 3.93, HBA 4, HBD 2, PSA 71.34, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn3n2)cc1
InChIKey: RGUXNSLJNOYRPN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 0.34, HBA 8, HBD 0, PSA 84.97, QED 0.65
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@]7(O[C@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)C[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](CO)O7)CC[C@]6(C)[C@H]5CC[C@@]34C)N2C1
InChIKey: BWUMVFCXSYXUOV-LOPYYFSASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 868.07, ALogP 0.5, HBA 16, HBD 9, PSA 240.69, QED 0.12
Compound (SMILES): COC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: SCRWLOQYSMFENO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.46, ALogP 5.59, HBA 6, HBD 0, PSA 78.38, QED 0.3
Compound (SMILES): Cc1ccc(C)c(C(=N)c2ccccc2Cc2ccccc2)c1
InChIKey: ITRIMSXMAAUYGN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.42, ALogP 5.31, HBA 1, HBD 1, PSA 23.85, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: NYXHAEXPHMXRBC-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 441.58, ALogP 4.34, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2ccccn2n1
InChIKey: PJJOGUBCQMDXKS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.3, ALogP 2.37, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCN(C)CC2)c2sccc23)c1
InChIKey: LPXOMQDNOLUARC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.57, ALogP 2.54, HBA 9, HBD 0, PSA 83.7, QED 0.48
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)c1
InChIKey: PRTKISAWUOHCGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.41, ALogP 3.8, HBA 8, HBD 1, PSA 105.72, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(F)c3)c2=O)cc1
InChIKey: SVJHWRNCWIGOOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.4, ALogP 2.8, HBA 6, HBD 0, PSA 66.12, QED 0.52
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(C)o2)c2cccnc2)cc1
InChIKey: OWXYLKNZEOFIJS-UGWUFPIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.64, ALogP 5.77, HBA 7, HBD 2, PSA 119.76, QED 0.22
Compound (SMILES): COc1cc(OC)cc(-c2nc3n(n2)C(c2ccccc2F)C(C(=O)Nc2cccnc2)=C(C)N3)c1
InChIKey: DQZYKTGPQQDNJS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.51, ALogP 4.42, HBA 8, HBD 2, PSA 103.19, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c1CO2
InChIKey: PCOCMCHSMMLDOW-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 403.48, ALogP 4.12, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1
InChIKey: VUYZIMUOMAGNFR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.63, ALogP 3.43, HBA 6, HBD 1, PSA 51.71, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: GEBOUNZPUGBPES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 3.21, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1
InChIKey: YOMDHWUAIUQTDE-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.34, ALogP 2.11, HBA 7, HBD 0, PSA 87.7, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: DTKXJETYVLTLRK-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 380.85, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2)c(=O)c2ccc(C(=O)NCc3ccc(C)cc3)cc21
InChIKey: YEDHIHPEFYCAMT-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 556.66, ALogP 4.05, HBA 7, HBD 1, PSA 102.64, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: OBWOSWDBQUVHCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 424.93, ALogP 4.76, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: VOCGSQHKPZSIKB-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand binding method
Measurement: Ki = 221.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.4, ALogP 4.62, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)c1
InChIKey: SZQBQZZDLMHIBZ-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 368.44, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccccc2Cl)cc1.[I-]
InChIKey: CNVYDRVAJOVUBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.71, ALogP 2.42, HBA 1, HBD 1, PSA 32.98, QED 0.81
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: GCNCWQOONQMPQH-INIZCTEOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.36, ALogP 2.75, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCC(CN2CCCCCC2)CC1
InChIKey: ATSORENYXNBDLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.36, ALogP 4.57, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: MOZJPBCWUAUYTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: QSQAZODKOFNARR-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 388.88, ALogP 4.35, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cn3c(C)csc3n2)c1
InChIKey: NIQBIAJOEMLLES-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 299.4, ALogP 4.11, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O
InChIKey: ZXFZQIAZCDPCAH-YSRRZRNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.03, ALogP 4.78, HBA 5, HBD 0, PSA 87.23, QED 0.32
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)Nc3ccccc3)CC2)CC1
InChIKey: PQMBTTNNOOYMHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.42, ALogP 3.16, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O
InChIKey: WSTVNDIAALHTCO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.39, ALogP 3.23, HBA 7, HBD 1, PSA 99.25, QED 0.53
Compound (SMILES): CCCNC(=O)c1oc2ccc3c(c2c1C)C=CC(C)(C)O3
InChIKey: MVNCCSOLZDARQR-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 299.37, ALogP 4.07, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: NYRVLMMUVXDOSJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.61, ALogP 4.79, HBA 7, HBD 1, PSA 73.1, QED 0.35
Compound (SMILES): CC(C)CCNC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: VDGTUQVURBHPMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.92, ALogP 3.53, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1Cl)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: OYTXSLWPCVGLBJ-QFIPXVFZSA-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 436.96, ALogP 5.24, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccnn1
InChIKey: OVZJOGDDIIQZEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.66, ALogP 2.38, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1
InChIKey: HBDHWLZDAAIBOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.45, HBA 4, HBD 1, PSA 81.37, QED 0.83
Compound (SMILES): Cl.Cl.Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1
InChIKey: WHXRCTIBFLXKFD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.22, ALogP 4.76, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: AYJAGPYZMHVWFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.58, ALogP 5.5, HBA 4, HBD 1, PSA 62.54, QED 0.33
Compound (SMILES): CCOc1cc2sc(N3CCC(C(=O)Nc4ccc(C)cc4)CC3)nc2cc1Br
InChIKey: SUDKKJNEGUYYSP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.42, ALogP 5.62, HBA 5, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1cccc(F)c1
InChIKey: XZWQWMLIGDFQRR-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 446.33, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(-n4c(C)nc5cccnc54)c3)CC2C)c1
InChIKey: JTCBBAQURBQULV-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 425.54, ALogP 4.39, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: DXXOXNHYAFRVAK-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 371.51, ALogP 4.26, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1
InChIKey: LHBFSEORXYSRFF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 475.55, ALogP 4.27, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): Cc1ccc2nc(O)c(CN(C(=O)c3cccc(Cl)c3)C(C)(C)C)cc2c1
InChIKey: QPVUOQWKSOXDEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.89, ALogP 5.34, HBA 3, HBD 1, PSA 53.43, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(OC)cc2)oc2ccccc12
InChIKey: ZLSZJJJWVPQANC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 3.9, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1ccc2c(c1)N=C(c1ccc(F)cc1)N=C(c1ccc(F)cc1)N2
InChIKey: QPBMFBJKXXCFAP-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 363.37, ALogP 4.92, HBA 4, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: QLJOOVYFFTUCGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.03, ALogP 6.34, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): Cc1ccc(C)c(N2CCN(C3=C(c4ccccc4)C(=O)c4ccccc43)CC2)c1
InChIKey: GPWAFIHUZYDQJD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.52, ALogP 5.19, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(s1)-c1c(C)cccc1OC2
InChIKey: IDDQXAAIRBJPTN-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 399.9, ALogP 5.84, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(OCc3cc(=O)n4ccsc4n3)cc2)c1
InChIKey: XZCOCMXMUCDEFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.45, ALogP 3.9, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=C(CCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(F)cc1
InChIKey: HTMKRLYOQKLMAL-CABCVRRESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.44, ALogP 2.14, HBA 4, HBD 2, PSA 83.44, QED 0.83
Compound (SMILES): Cc1ccc(Sc2ccc(N3CCCC(C(=O)Nc4ccc(Br)cc4)C3)nn2)cc1
InChIKey: HDZYUVRYFMAWPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.44, ALogP 5.55, HBA 5, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HFEUSJBVQRIXNZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 449.98, ALogP 4.28, HBA 5, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cc(O)c3ncccc3c2)cc1
InChIKey: PGWLKWQBOBHKGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.33, ALogP 3.67, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)Cc3ccccc3)nc2s1
InChIKey: GFERLWLDQSLNCJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 2.02, HBA 8, HBD 0, PSA 82.79, QED 0.44
Compound (SMILES): COc1ccccc1CN1CC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: SIGJPHNRWHYFJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 2.22, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: ZCSNFVQCKVEFII-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 403.87, ALogP 5.89, HBA 4, HBD 2, PSA 63.25, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c1C
InChIKey: SANYUMFMUKUXFX-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 371.48, ALogP 3.12, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: HTCZUDDUOWDCAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.42, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1
InChIKey: MASSXRHEDIJROK-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 537.64, ALogP 3.54, HBA 6, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: WSNFCXRZAPEOBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.51, ALogP 5.25, HBA 6, HBD 2, PSA 93.21, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: UEICAHUEJOFWTQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.91, ALogP 3.22, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1
InChIKey: HFZXZDJNXPWNLM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.51, ALogP 3.82, HBA 7, HBD 1, PSA 78.91, QED 0.56
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: LDOVLPBICSRSNW-RXVVDRJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.59, ALogP 2.95, HBA 7, HBD 3, PSA 139.48, QED 0.35
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(C)c4C)ncnc32)cc1
InChIKey: YCWDHLXFSWALEO-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 329.41, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc(OC)c1OC
InChIKey: JVVJDLVEGRZQQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.5, ALogP 3.87, HBA 5, HBD 2, PSA 89.65, QED 0.64
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIKey: DFEBAXURMKHILE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.93, ALogP 3.9, HBA 7, HBD 0, PSA 77.27, QED 0.54
Compound (SMILES): Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIKey: MIYLSUQWCDVORO-UHFFFAOYSA-M
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 454.55, ALogP 6.55, HBA 4, HBD 1, PSA 38.03, QED 0.28
Compound (SMILES): COc1cc2c(-c3ccccc3Cl)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: WDWFNPVEERMAJN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.91, ALogP 6.22, HBA 5, HBD 0, PSA 49.17, QED 0.34