lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
InChIKey: DDCODRUKUKSPHO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.47, ALogP 3.51, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): CCOc1ccc(CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: HXCZALIGOJHDQR-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 482.54, ALogP 4.21, HBA 7, HBD 1, PSA 87.38, QED 0.38
Compound (SMILES): COc1ccc(-c2cc([C@H](O)C3CCCCN3)c3ccccc3n2)cc1
InChIKey: PKDJQOGOVQLPPG-IAXKEJLGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.45, ALogP 4.09, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: JBDINVIIHJALHP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 2.35, HBA 6, HBD 0, PSA 72.91, QED 0.72
Compound (SMILES): Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2c(C)c(O)ccc12
InChIKey: NLPKYNVMNXDITR-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 386.45, ALogP 2.18, HBA 5, HBD 2, PSA 99.85, QED 0.56
Compound (SMILES): COc1cc2cnc(-c3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: GLLLDQJMIRKBRS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 67157 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.49, ALogP 5.61, HBA 6, HBD 0, PSA 59.04, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2ccccc2)n1
InChIKey: PNHZZQZYNDFIDY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 3.36, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCc3nc(CC)c(CC)cc3C2)[C@H](CO)O1
InChIKey: QQAZBJYJGWZXIR-BBKAIUBHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.59, ALogP 3.61, HBA 6, HBD 1, PSA 67.18, QED 0.35
Compound (SMILES): Brc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccccc1)N2
InChIKey: PVFPRKHQSRRUHI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.25, ALogP 4.79, HBA 4, HBD 1, PSA 49.64, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: WEDGSLIEZXGZBN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.38, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIKey: HFAVBRMQUFQABU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.57, ALogP 2.95, HBA 7, HBD 2, PSA 96.86, QED 0.71
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-MRVPVSSYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc3c(c2)OCO3)n1
InChIKey: QHYCIZCVJLQRCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIKey: CSJLMFMYODEAKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.38, ALogP 5.62, HBA 4, HBD 0, PSA 70.82, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: FZFTVAGMXRHOPE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 2.41, HBA 7, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1
InChIKey: WEHHMUQJTDMBJN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.49, ALogP 4.01, HBA 9, HBD 1, PSA 110.65, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccc(OC)cc4)n3n2)cc1
InChIKey: OAPGDBJKFIPUSZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 526.64, ALogP 2.95, HBA 9, HBD 2, PSA 127.58, QED 0.29
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)ccc12
InChIKey: AZJZQQIQLHEHGL-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 505.95, ALogP 4.54, HBA 5, HBD 2, PSA 105.84, QED 0.32
Compound (SMILES): CC1CCN(c2nc3ccccc3nc2SCC(=O)Nc2ccccc2C(C)C)CC1
InChIKey: SUTITXUAHFNHMU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 434.61, ALogP 5.72, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=C(/C=C\c1ccccc1)c1ccccc1O
InChIKey: AETKQQBRKSELEL-KHPPLWFESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): Cc1ccc(Cn2c(CNC(=O)c3ccccc3Br)nc3cccnc32)cc1
InChIKey: DETPKMJFSKGTCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.33, ALogP 4.48, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): COc1cc(-c2noc(C3CC(=O)N(c4cc(C)ccc4C)C3)n2)cc(OC)c1OC
InChIKey: BFCALHQWPGCLCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 3.9, HBA 7, HBD 0, PSA 86.92, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12
InChIKey: XNBXGCIVUNNXBI-YKHFMZSMSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 530.53, ALogP 4.03, HBA 7, HBD 4, PSA 151.09, QED 0.17
Compound (SMILES): Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
InChIKey: INQSMEFCAIHTJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O
InChIKey: ZERCZXVORUWRJW-GOSISDBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.44, ALogP 3.05, HBA 3, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)c1
InChIKey: GZQBYGUYMWSGIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.17, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C)nc3c2c(C)nn3-c2cccc(Cl)c2C)cc1
InChIKey: CRSHJPAUKAQJBX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.93, ALogP 4.94, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCc2ccccc2)cc1
InChIKey: UZOPOIWMKKIABA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.53, ALogP 4.48, HBA 6, HBD 0, PSA 68.2, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: XBJNPKSZCIGMQI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 3.4, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): [Cl-].c1ccc(COc2ccc(-c3sc(Nc4ccccc4)n[n+]3-c3ccccc3)cc2)cc1
InChIKey: RWDBBQOJCMNMNG-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.56, ALogP 6.41, HBA 4, HBD 1, PSA 38.03, QED 0.3
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: AUNXTAQLWGQECH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.59, ALogP 4.28, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIKey: QNCNIPUUCKWXNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.47, ALogP 3.96, HBA 6, HBD 0, PSA 53.35, QED 0.77
Compound (SMILES): N#C/C(=C\c1cccc(F)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: VZFDQALWRPALPT-OVCLIPMQSA-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 374.4, ALogP 5.12, HBA 5, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): CC[N+](CC)(CC)COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RYDWIWJFYOQFGU-UEIGIMKUSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.46, ALogP 5.07, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIKey: VYCAYPFFEMGTSH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 3.58, HBA 9, HBD 1, PSA 87.2, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1
InChIKey: RNQVYOBRZJERKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.48, ALogP 3.31, HBA 9, HBD 0, PSA 82.79, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCCCC2)cc1
InChIKey: WOWRPUGKEIXSJV-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 396.51, ALogP 4.78, HBA 5, HBD 0, PSA 63.41, QED 0.63
Compound (SMILES): Brc1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: QWVRUBZQZLDRDA-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 422.33, ALogP 5.45, HBA 5, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: CKNCJMOHYJHECA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 495.58, ALogP 4.33, HBA 8, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCCc3cc(OC)ccc3OC)ccc21
InChIKey: NUGHWXNPKUWDQY-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 380.49, ALogP 4.27, HBA 4, HBD 1, PSA 52.49, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1
InChIKey: RUHFNLFTVGQSST-SLIDXMTQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.58, ALogP 5.62, HBA 5, HBD 2, PSA 93.73, QED 0.26
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3O)nc2c1
InChIKey: PAUATIYUFAKHKS-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 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): O=C1c2ccccc2[C@@H]([C@@H]2c3ccccc3C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIKey: MRHBNEKBCCVSMN-CLJLJLNGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.24, ALogP 7.26, HBA 2, HBD 0, PSA 34.14, QED 0.25
Compound (SMILES): Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccccc4Br)CC3)nc2s1
InChIKey: GNMXYNLJEMJYKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.44, ALogP 3.85, HBA 7, HBD 0, PSA 70.81, QED 0.41
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: IZIQBRKFRSBMSQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.46, ALogP 3.06, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COCCNC(=O)CCCn1c(SCc2ccccc2C)nc2c(sc3ccccc32)c1=O
InChIKey: HPSBOPROKOKDMV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.64, ALogP 4.75, HBA 7, HBD 1, PSA 73.22, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)c1
InChIKey: IARJARKZDMOSJN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.51, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)o1
InChIKey: PTEKXXXIIUKCIS-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 405.52, ALogP 3.31, HBA 5, HBD 0, PSA 76.82, QED 0.71
Compound (SMILES): Cc1sc2ncnc(SCC(=O)Nc3ncccc3O)c2c1C
InChIKey: MGEUCGWKYJEJPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 3.14, HBA 7, HBD 2, PSA 88, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)cc1
InChIKey: JNTPPJYODVLKBJ-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 369.45, ALogP 2.57, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cc(C)ccc3n2C)cc1
InChIKey: XIDBDDMEUMACBV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 3.43, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CCn1c(C(=O)NCc2cccc(Br)c2)cc2oc3ccccc3c21
InChIKey: RMUNIOVHAXNNHB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.27, ALogP 5.1, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)c(OC)c1
InChIKey: SENZXLJEQCKYHY-IJHJKAFTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.46, ALogP 2.73, HBA 7, HBD 0, PSA 74.3, QED 0.69
Compound (SMILES): CCOc1ccc2[nH]c3c(NCCC(C)C)ncnc3c2c1
InChIKey: BZDHPBFXZSBXFJ-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 298.39, ALogP 3.97, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)cn3C)CC2)c1
InChIKey: YELKMVCZVBHJTC-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 458.63, ALogP 3.17, HBA 5, HBD 0, PSA 65.86, QED 0.71
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc(C(=O)OC)c1
InChIKey: SCYZQDYPPMOCEG-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 467.48, ALogP 4.27, HBA 8, HBD 1, PSA 99.52, QED 0.44
Compound (SMILES): COc1ccc(Nc2cc(O)c3ncccc3c2)cc1
InChIKey: INJSSBLQXMNRHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.69, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1OCC
InChIKey: MVUAOUOSQJQULH-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 518.64, ALogP 4.61, HBA 7, HBD 0, PSA 84.86, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2cccs2)oc1SCc1ccccc1F
InChIKey: BYCBHAPWPJVFFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 510.43, ALogP 6.43, HBA 6, HBD 0, PSA 60.17, QED 0.28
Compound (SMILES): COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChIKey: WWJZWCUNLNYYAU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.48, ALogP 5.63, HBA 9, HBD 0, PSA 55.38, QED 0.41
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(C)C)CC2
InChIKey: JJTOWAJVCFLGMI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 4.75, HBA 5, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1
InChIKey: DJTRJANHKAXWLS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.61, ALogP 3.42, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(F)c3)ccc21
InChIKey: GVPUZGIMQAGYKP-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 334.37, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)Nc1cccc(F)c1
InChIKey: CLXDLGVMCJTEMD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.47, ALogP 2.85, HBA 6, HBD 2, PSA 110.41, QED 0.45
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1c2ccccc2CC1C
InChIKey: WMVPMTXITQGNKW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 4.41, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): c1ccc(CN2CC[C@@]3(CCCNC3)C2)cc1
InChIKey: YLMCYUHQYITSIZ-OAHLLOKOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.35, ALogP 2.26, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): Cc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: XBYBGWQDYMPIFX-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 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21
InChIKey: XNBYCDMFXJADCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.64, ALogP 5.57, HBA 5, HBD 0, PSA 59.38, QED 0.44
Compound (SMILES): CN1C(=O)C2CCCCN2c2ccc(C(=O)NCc3ccccc3Br)cc21
InChIKey: LUSVDBXEXXYYLD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.33, ALogP 3.71, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: VSOOAZGDZZSWDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.5, ALogP 3.56, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2Nc2ccc(F)cc2)c1
InChIKey: HNCUXGQUJOUFQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.4, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CCCNC(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1
InChIKey: FOOXMAUWUJWUSJ-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 385.92, ALogP 4.49, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c(OC)c1
InChIKey: HJVBGMLPHFIFRL-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 381.45, ALogP 4.89, HBA 5, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): CCCCCCC1=Cc2cc(OC)c(OC)cc2C(C(C(C)=O)C(=O)OC)O1
InChIKey: JDTQVVQXMHVUQK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.48, ALogP 4.46, HBA 6, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): Cc1cc(C)n(-c2nnc(Nc3ccc(C)c(C)c3)c3ccccc23)n1
InChIKey: INYZQGDCFRHZFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.43, ALogP 4.79, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(F)cc2)cc1
InChIKey: VGHIMCGNYSTFGE-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 431.42, ALogP 4.74, HBA 5, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): c1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: INERHEQVAVQJBO-MRXNPFEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.33, ALogP 3.4, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIKey: FIUISZRELFNJBY-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 432.59, ALogP 5.13, HBA 5, HBD 1, PSA 49.64, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(SCCOc3ccc(Cl)cc3)n3[nH]c(=O)cc3n2)cc1
InChIKey: WOYNXVRBRIRAKD-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 454.98, ALogP 5.21, HBA 6, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: CBLWRCYSLTYXQV-KTQQKIMGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.36, ALogP 2.21, HBA 6, HBD 1, PSA 94.17, QED 0.82
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: ZFUOYQDEGGSKQO-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 499.66, ALogP 4.78, HBA 6, HBD 2, PSA 88.91, QED 0.46