lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2cc3ccccc3cc2C(=O)N2CCCCC2)C1=O
InChIKey: KSACHZWXBFKHEO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.51, ALogP 2.54, HBA 5, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: VRGQEZHUWJGTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.39, ALogP 2.56, HBA 6, HBD 1, PSA 60.91, QED 0.45
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2N)n1
InChIKey: QVTAMBGEIFVIMY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.25, ALogP 1.68, HBA 6, HBD 1, PSA 104.05, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)CCC2
InChIKey: XDHLOZVUUYVELM-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 463.51, ALogP 4.88, HBA 5, HBD 1, PSA 63.99, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(C)cc1
InChIKey: ADIMOWRGNKKUGJ-FOCLMDBBSA-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 404.51, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC1(C)C(c2ccccc2)=NC(c2cccnc2)N1O
InChIKey: ILDXDHGIXWBHLY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.33, ALogP 3.05, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIKey: JYWSPOJUWGPPLL-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 2.93, HBA 6, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: YFILBTXVPJBVBG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(S(=O)(=O)c3ccccc3)c12
InChIKey: CEGFCDUXCKLRIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.6, QED 0.71
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(F)c1
InChIKey: WUBVOKGXZIFEJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: NGOFOBLLILMQNY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.21, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOc1ccccc1OCCOc1cccc(C(F)(F)F)c1
InChIKey: RXCOKACOZBZRJU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.31, ALogP 4.56, HBA 3, HBD 0, PSA 27.69, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCOCC3)c(C)o2)cc1
InChIKey: AFYIGNHSLPPEEV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.45, ALogP 1.73, HBA 6, HBD 0, PSA 89.71, QED 0.79
Compound (SMILES): O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl.[Cl-]
InChIKey: GUICBRGNKQSQNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.86, ALogP 3.8, HBA 3, HBD 2, PSA 71.31, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1C
InChIKey: HAUUEJYWPQJHCJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.36, ALogP 3.6, HBA 5, HBD 1, PSA 76.49, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: IFASQMWRQOTGJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.36, ALogP 5.53, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1
InChIKey: RVYUZOBWBARGQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.31, ALogP 2.92, HBA 4, HBD 0, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)n1Cc1ccccc1F)n2C
InChIKey: AXILCPUQFNOUAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.5, ALogP 3.86, HBA 8, HBD 0, PSA 76.62, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(-c3nc(CN4CCc5ccccc54)c(C)o3)cc2)cc1
InChIKey: BHKIKORIIGASLE-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 437.54, ALogP 5.45, HBA 4, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)c1
InChIKey: CHAZIDRTBNIPNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 3.21, HBA 6, HBD 1, PSA 94.32, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)NCc3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: CMUQSAXLRBUJKO-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 425.49, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: BOOUZYOQMASAGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.18, ALogP 2.84, HBA 4, HBD 0, PSA 60.96, QED 0.29
Compound (SMILES): COCCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: WYBQDRVXGHKBEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.48, ALogP 1.69, HBA 9, HBD 1, PSA 104.73, QED 0.44
Compound (SMILES): COC(=O)CCCc1[se]c2ccccc2c1I
InChIKey: TXZNQBRXDXOQRQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.11
Compound (SMILES): COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1
InChIKey: AOMDZDYGAMGUFF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.34, ALogP 2.32, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccc([S+](C)([O-])=NS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: RZQJGGZXESITAQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.48, ALogP 2.85, HBA 6, HBD 0, PSA 95.34, QED 0.66
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N1CCCN(CCOc2ccccc2)CC1
InChIKey: JKMNBSKXALAJEQ-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 389.5, ALogP 4.46, HBA 3, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: NNANDQTUQDGXHX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1cc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc(OC)c1
InChIKey: CIYWZMJSFFHIPI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.49, ALogP 3.97, HBA 6, HBD 1, PSA 101.32, QED 0.51
Compound (SMILES): COC(=O)c1sccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: NCLPSSAAUMRJND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.34, ALogP 2.14, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)c1
InChIKey: YRQOGDMOWWQBIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.97, ALogP 4.92, HBA 5, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: CLHZXANLWINATB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.35, ALogP 4.11, HBA 2, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2s1
InChIKey: TVUFPZOJUJGDDD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 193.23, ALogP 2.3, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2cccnc2)cc1NC(C)=O
InChIKey: DYLRKTOOIFUKTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 1.54, HBA 6, HBD 2, PSA 106.62, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C
InChIKey: PFLZUNKGOCNYLI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.46, ALogP 2.59, HBA 5, HBD 1, PSA 77.4, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1NCCC(O)c1ccc(F)cc1
InChIKey: VARXYJUUTDNBCQ-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 309.77, ALogP 4.02, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1
InChIKey: HNYYJPNLHIOQDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.24, ALogP 1.46, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): Cc1cccc(NCc2cccc3ccccc23)n1
InChIKey: CIWDBJDPJSIWRA-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 248.33, ALogP 4.16, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc(OC)c1OC
InChIKey: FDNYKQWJTPETSG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.8, ALogP 7.14, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=S)sc3c(O)nc(C)nc32)cc1
InChIKey: RYRJXZBTCYDOJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 3.4, HBA 8, HBD 1, PSA 77.24, QED 0.58
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O
InChIKey: FHLUUTSUZYZHJY-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.35, ALogP 2.2, HBA 8, HBD 0, PSA 116.05, QED 0.33
Compound (SMILES): Cc1ccc(-c2nnc(SCC(C)C)n2C)cc1
InChIKey: VSGLKXRKPVGBOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.39, ALogP 3.54, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CCN1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1
InChIKey: FUXSGSZTAFLMFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 3.84, HBA 7, HBD 0, PSA 78.67, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)NCC(c2ccco2)N2CCCC2)c1
InChIKey: JIEYSQGLADHLEP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.41, ALogP 2.92, HBA 4, HBD 1, PSA 54.71, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: QUQBPXUDNLUFHV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.46, ALogP 2.59, HBA 6, HBD 2, PSA 101.05, QED 0.88
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1
InChIKey: VOYIYLAZUFYTGP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.44, ALogP 2.9, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1
InChIKey: OYQBAUUZLKZCEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 3.84, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21
InChIKey: GJZSNXLJROOMEP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.43, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)C(O)C(O)C(=O)Nc1ccccc1OC
InChIKey: CVKQGYZPPOLIEB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.37, ALogP 1, HBA 6, HBD 4, PSA 117.12, QED 0.59
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c(C)c1
InChIKey: FTTJXQSMGBMESD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.65, ALogP 3.55, HBA 7, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ODRZTJPGDYKFAG-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 456.93, ALogP 5.72, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): O=C(NC1CCOc2ccccc21)c1ccc(O)nc1
InChIKey: ZNSNMHVYGJNVKD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.29, ALogP 2.04, HBA 4, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1
InChIKey: BXWCSOZBXHGZIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.89, ALogP 3.42, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)n(Cc3ccccc3)c(=O)c2c1)C1CC1
InChIKey: ZEHPKNYJMXGALT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 3.67, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cc(Br)ccc1Cl
InChIKey: GOQWOURZYDWKIA-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 477.75, ALogP 7.32, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCCO2)C1
InChIKey: KOAAJLBNKGCJFS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 100.5 nM (pChEMBL 7)
Descriptors: MW 382.51, ALogP 3.42, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1
InChIKey: NKIKANOKTSXHAQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.45, ALogP 2.49, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CC(=O)c1c(O)cc(C)n(Cc2ccccc2)c1=O
InChIKey: OCTSBGDMFHHREW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C
InChIKey: ICTXHFFSOAJUMG-LASHMREHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): C/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIKey: AAHSZAHPYQUSSB-JQIJEIRASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.43, ALogP 0.77, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O
InChIKey: RBAZTIAUAYNQOK-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 485.58, ALogP 5.43, HBA 6, HBD 0, PSA 65.82, QED 0.28
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(C(=O)c2ccco2)CC1
InChIKey: MNEMUPNVNKZZNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.39, ALogP 2.16, HBA 4, HBD 0, PSA 41.62, QED 0.87
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3)c(=O)c2cc1OC
InChIKey: PEQPITJUESDYTQ-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 528.61, ALogP 3.33, HBA 7, HBD 1, PSA 96.87, QED 0.41
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCCC1
InChIKey: QNPRMNJMVMLNHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.37, ALogP 2.18, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CCN(C(=O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1
InChIKey: HOTLYXHKNGRNLG-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 498.56, ALogP 1.47, HBA 7, HBD 0, PSA 118.13, QED 0.4
Compound (SMILES): O=C(O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MWGVPTZCGPXBHQ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.46, ALogP 2.7, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: MQHQFWKWWRFTOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.48, ALogP 3.24, HBA 5, HBD 3, PSA 100.43, QED 0.45
Compound (SMILES): Cc1cccc(C)c1OCC(N)C(C)C.I
InChIKey: AQLAXCGHPBMFIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COCCSc1ccccc1C(=O)NCc1ccco1
InChIKey: HUIQTTDZNBLRIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.37, ALogP 2.95, HBA 4, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3c(OC)cccc3OC)cc12
InChIKey: RDILIKWYDQVTMF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.41, ALogP 3.78, HBA 8, HBD 0, PSA 93.43, QED 0.31
Compound (SMILES): O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1
InChIKey: VHQFQNQWVLNTBG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  25806 nM (pChEMBL 4.5879998207092285)
Descriptors: MW 384.43, ALogP 1.23, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: SUEJGYILKDAFBF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24960 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.18, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COc1cc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: AWUVLJCDYKHEAY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 457.39, ALogP 4.84, HBA 9, HBD 0, PSA 109.75, QED 0.36
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1
InChIKey: GWIKAAHLVJNAMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 488.98, ALogP 4.28, HBA 8, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c(Cl)c1
InChIKey: WGKFOGKAUUGXBS-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 300.7, ALogP 4.59, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1
InChIKey: KJBMILWUAOAXAW-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 365.46, ALogP 0.54, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: BHGTWWPQQDXYSJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(NCc1cccs1)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
InChIKey: VPMSVQRRLOSTNK-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 488.61, ALogP 5.9, HBA 6, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): C=Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1
InChIKey: JQQSTMSVTDOSCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 2.45, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CCN(c1ccccc1)c1cc(C)nc2nc(C)nn12
InChIKey: CGWSQWZPQGCSTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.34, ALogP 2.9, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): N#Cc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1
InChIKey: INLCGMDMTPYGSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.45, ALogP 6.17, HBA 5, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): COc1ccc(-n2cc(CNCC3CCOCC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: IQWLLHGKLYRABO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.48, ALogP 4.2, HBA 5, HBD 1, PSA 48.31, QED 0.65
Compound (SMILES): O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: YWFGENJOQUFIFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.85, ALogP 3.55, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1
InChIKey: GBSRNZVSDLIHPD-ZROIWOOFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 3.47, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1
InChIKey: BOZNIEKHRCUXSG-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 301.36, ALogP 1.86, HBA 5, HBD 0, PSA 76.82, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1
InChIKey: BLKHNWFDJWELHP-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 480.54, ALogP -0.34, HBA 9, HBD 0, PSA 127.99, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: YPBCLFSVQPFOKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.56, ALogP 3.21, HBA 5, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: ADWUVDWIBLAUEM-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 454.53, ALogP 0.86, HBA 6, HBD 4, PSA 150.54, QED 0.41
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(Cl)c(Cl)c1
InChIKey: WURUCDRXVWFZOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.17, ALogP 3.49, HBA 5, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(F)c1
InChIKey: LBPZOASWSDLCTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.39, ALogP 3.15, HBA 4, HBD 2, PSA 88.41, QED 0.69