lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1
InChIKey: IDGUSFDBSIYNJZ-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 456.5, ALogP 0.87, HBA 9, HBD 1, PSA 133.7, QED 0.48
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)cc1OC
InChIKey: POXZVNNFOAVHQN-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 484.6, ALogP 5.25, HBA 6, HBD 2, PSA 75.72, QED 0.28
Compound (SMILES): CC(C)=CC1C(CO)C1(C)C
InChIKey: HIPIENNKVJCMAP-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 154.25, ALogP 2.22, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2cccc3c2n1CCS3
InChIKey: OTAIATYKNCUFQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.43, ALogP 3.69, HBA 4, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)nc1n2CCCCC1)c1ccccc1
InChIKey: QWFAKFIVXIPQQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.46, ALogP 4.3, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: SAVIVEDTEINZKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21.[I-]
InChIKey: WXTVEUVKCYUVQQ-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.6, ALogP 6.6, HBA 3, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): COc1ccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc2c1
InChIKey: SCYQQPSUEHEEPI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.5, ALogP 4.81, HBA 5, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): CCc1ccccc1N(c1nc(-c2ccc(OC)c(OC)c2)no1)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIKey: LCSDQKLZNNVZNR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 529.55, ALogP 5.85, HBA 11, HBD 0, PSA 118, QED 0.22
Compound (SMILES): CCCc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c12)OC(C)(C)CC3
InChIKey: UCGGBFYNJMDOGD-QAQDUYKDSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 485.58, ALogP 4.24, HBA 6, HBD 2, PSA 115.07, QED 0.54
Compound (SMILES): O=C1[C@@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F
InChIKey: ZDSGMHGVDUGDOG-DREXNZETSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.47, ALogP 2.79, HBA 6, HBD 2, PSA 99.43, QED 0.53
Compound (SMILES): Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: BERNXBKEOBKBHA-DQEYMECFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482, ALogP 5.84, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: WAQMHVNONNSMQL-ISLYRVAYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 571.58, ALogP 3.15, HBA 7, HBD 2, PSA 124.09, QED 0.31
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: SXZLXBBGHRRJQQ-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 435.48, ALogP 0.65, HBA 5, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): O=C(c1cccc(-n2sc3ccccc3c2=O)c1)N1CCOCC1
InChIKey: QLJVASDMAFNRTM-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466)
UniProt: Q9FD53
Assay: PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptococcus Pneumoniae - DPM-DC - Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 549, 556, 550, 557, 555, 1000, 539 ]
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 340.4, ALogP 2.52, HBA 5, HBD 0, PSA 51.54, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(c3ccc(-c4nc(-c5cccc(C)c5)no4)cc3[N+](=O)[O-])CC2)cc1
InChIKey: JHXSEPLWKXNYHH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.52, ALogP 4.96, HBA 8, HBD 0, PSA 97.77, QED 0.29
Compound (SMILES): CCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: VIPPRTLGFXYSNE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 418.47, ALogP 2.01, HBA 7, HBD 1, PSA 107.61, QED 0.6
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C
InChIKey: ZROWBFFWUPJLOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.99, ALogP 4.48, HBA 6, HBD 1, PSA 98.08, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIKey: DTOMJYIVXYMDIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 526.66, ALogP 5.03, HBA 9, HBD 1, PSA 104.69, QED 0.34
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: MMYIOKCGXZPPAD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 540.64, ALogP 2.01, HBA 8, HBD 0, PSA 101.39, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1F
InChIKey: AUIZBPXMAHGZAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.42, ALogP 2.3, HBA 6, HBD 1, PSA 101.62, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c(O)c1
InChIKey: UAFXIVSYCKELCB-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 348.4, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CN(CC(=O)NCc1ccco1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: UCKWSSMZBNSWIM-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 413.43, ALogP 1.18, HBA 6, HBD 1, PSA 101.32, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NCCc1ccccc1
InChIKey: DEJJWWRPYCCZAC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.37, ALogP 2.46, HBA 5, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1
InChIKey: IYAGVXJYDVTIDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): Clc1ccc(CSc2ncnc3c2ncn3[C@@H]2CCCCO2)cc1
InChIKey: OCKAZLMFYPPBPL-AWEZNQCLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.87, ALogP 4.47, HBA 6, HBD 0, PSA 52.83, QED 0.51
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: DQYOJSNMJSHMLS-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 465.92, ALogP 4.61, HBA 6, HBD 1, PSA 84.15, QED 0.46
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: HUGQWZZOCRYXFK-ISKFKSNPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.83, ALogP 5.47, HBA 6, HBD 0, PSA 71.44, QED 0.42
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2ccc(F)cc21)NCc1ccccc1F
InChIKey: KGSDDGWMTWEPCM-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.38, ALogP 3.24, HBA 4, HBD 1, PSA 55.51, QED 0.58
Compound (SMILES): COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2c1
InChIKey: ABEZOEQZHZNGAS-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 487.56, ALogP 4.59, HBA 7, HBD 2, PSA 90.82, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC
InChIKey: XPBHFXLAPNLKEO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.5, ALogP 1.75, HBA 6, HBD 2, PSA 117.28, QED 0.56
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccccc3F)ccc21
InChIKey: RJNNHJOXKHHRPP-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 460.49, ALogP 1.17, HBA 7, HBD 1, PSA 110.48, QED 0.59
Compound (SMILES): CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: KSCZOTRTSALMLX-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 417.53, ALogP 2.85, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c3nnnn3c2c1
InChIKey: BKZYTVJAUXMMGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.86, ALogP 2.96, HBA 7, HBD 0, PSA 62.45, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)c(Cl)c1
InChIKey: NMNCLJCTZSAQQT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.87, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2csc(C)n2)o1
InChIKey: NGFXZYNXFHAGSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.52, ALogP 4.03, HBA 7, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)c1
InChIKey: UWIODJCXRFYBJO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.58, ALogP 5.23, HBA 8, HBD 3, PSA 115.74, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(/C=C/c1ccc(OC)c(OC)c1OC)=NCC2
InChIKey: XIULZVUCPFGLEB-SOFGYWHQSA-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 383.44, ALogP 3.79, HBA 6, HBD 0, PSA 58.51, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1
InChIKey: NJZQCEPZLZBLFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.42, ALogP 5.82, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1ccccc1Cl
InChIKey: XKFIYQOWMPMAQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.38, ALogP 5.56, HBA 4, HBD 1, PSA 68.17, QED 0.4
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: WQOWZUHSEZTROA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16223 nM (pChEMBL 4.789999961853027)
Descriptors: MW 342.35, ALogP 3.26, HBA 6, HBD 0, PSA 82.81, QED 0.6
Compound (SMILES): O=C(O)c1sc2ccccc2c1Cl
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 212.66, ALogP 3.25, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C1=COCCO1
InChIKey: AXCBZKUCIQGOLP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.27, ALogP 1.23, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)CC1
InChIKey: ZUCDLFBLUDJBGK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.48, ALogP 1.82, HBA 8, HBD 0, PSA 85.91, QED 0.62
Compound (SMILES): CC1CCCCN1C(=O)CSc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JGEMQPSZJOIMLS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.96, ALogP 5.26, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC
InChIKey: DDWNHYWJSGJQGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.44, ALogP 2.59, HBA 6, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): O=C(NCCc1csc2nc(-c3cccc(F)c3)nn12)c1ccc(Br)o1
InChIKey: MGZZQLVOBUOPJE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.28, ALogP 3.92, HBA 6, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ACGNORVVGCXOJV-WDNBFFNVSA-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 500.64, ALogP 5.04, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OC
InChIKey: USFHYLYUKQCRQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 453.61, ALogP 2.4, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Oc3cc(C)cc(C)c32)cc1
InChIKey: BUIPSHQTUUBPIM-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 344.45, ALogP 5.97, HBA 2, HBD 0, PSA 18.46, QED 0.58
Compound (SMILES): Clc1cccc(-n2ncc3c(NCCC4=CCCCC4)ncnc32)c1
InChIKey: VVIBINMAUHWIEJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.86, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)c1C
InChIKey: RCBGZBPRVNOPQZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.47, ALogP 2.86, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: WIWGVSZPNFKUMZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.5, ALogP 1.85, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): Oc1cccc2cc(N3CCCC3)cnc12
InChIKey: FTCCYXBHIGCZCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 214.27, ALogP 2.54, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1cc2ccccc2o1
InChIKey: BCIVCDQBZQWQBT-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 414.39, ALogP 5.82, HBA 4, HBD 2, PSA 84.48, QED 0.39
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)c1
InChIKey: AEFNHJDBIBMLSP-QIELNMHASA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 564.6, ALogP 4.35, HBA 5, HBD 2, PSA 123.25, QED 0.35
Compound (SMILES): COCCNc1oc(-c2ccc(COc3ccc(OC)cc3)o2)nc1C#N
InChIKey: DFBDIZOCEBVTJV-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 369.38, ALogP 3.45, HBA 8, HBD 1, PSA 102.68, QED 0.57
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: BQQCPELXYAHXBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.58, ALogP 5.19, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c2ccncc12
InChIKey: CHJJAEKFYOTBOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.74, ALogP 4.41, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIKey: JOBCFZVVUWREQK-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 441.53, ALogP 2.01, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): Cc1ccc(N2CC(NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1
InChIKey: CECDRZQRHAYMAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 1.86, HBA 4, HBD 1, PSA 86.1, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1CSc1nsc(C)c1C#N
InChIKey: RORLBIIYJPPPHN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.4, ALogP 3.4, HBA 6, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cscn4)nc4ccccc34)CC2)cc1
InChIKey: FLUOIBYNASZIME-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 = 4105.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.58, ALogP 3.57, HBA 7, HBD 0, PSA 79.29, QED 0.47
Compound (SMILES): Cc1ccc(SCc2nc(-c3ccc(C(=O)NCC(C)c4ccccc4)cc3)oc2C)cc1
InChIKey: KREIVIXFEXXSBL-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 456.61, ALogP 6.78, HBA 4, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: IKIUEHCOJWASMZ-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 442.57, ALogP 4.14, HBA 7, HBD 1, PSA 68.1, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1
InChIKey: ZFHCVMUGCDKRPU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 3.12, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(C)cc2C)C=CC1OC(C)=O
InChIKey: FLENGSMTXSLATM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.39, ALogP 2.47, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4cccs4)no3)c(=O)oc2c1
InChIKey: ADOHVZWIBNACAZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.43, ALogP 4.42, HBA 7, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)CCn1nc(-c2ccccc2OC)c2c(C)cc(C)nc21
InChIKey: WGKULEGWHKCPJX-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 430.51, ALogP 4.76, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: BAAUPFPLQJUHRN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.54, ALogP 5.81, HBA 5, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C2C3C4COC(O4)C(=O)C3C3C=Cc4ccccc4N32)c(OC)c1
InChIKey: SENZXLJEQCKYHY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.46, ALogP 2.73, HBA 7, HBD 0, PSA 74.3, QED 0.69
Compound (SMILES): C=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: OZQGKCSLYNOXSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.37, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCc1cc2c(cc(C(=O)OC)n2Cc2nc(-c3ccc(C)cc3)oc2C)s1
InChIKey: YBIJPOXVMFSNJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 5.37, HBA 6, HBD 0, PSA 57.26, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: LADBNJFAUKKYHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.39, ALogP 3.29, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: GGTLNZXWDXUNAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.45, ALogP 1.78, HBA 5, HBD 3, PSA 124.26, QED 0.58
Compound (SMILES): COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4)c3C)c(C)o2)cc(OC)c1OC
InChIKey: RAPRBNJSNQTBHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.49, ALogP 3.88, HBA 9, HBD 1, PSA 113.53, QED 0.42
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)cc1
InChIKey: KQMGYZSCIBAJSV-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.47, ALogP 4.41, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): COc1ccc(C(C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: VIMNWAZAORXKOB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.57, ALogP 3.79, HBA 6, HBD 1, PSA 94.17, QED 0.47