lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NCc1ccccc1Cl
InChIKey: MMEWKIBFVHRIDL-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 493.97, ALogP 4.49, HBA 5, HBD 1, PSA 73.1, QED 0.35
Compound (SMILES): Cc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2c1sc1ccccc12
InChIKey: HGIQFZKIOZMFMU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.47, ALogP 5.36, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): OCCCn1c(CCCNc2nc(-c3cccc(Br)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
InChIKey: KRULXQRCZJZJIK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 589, ALogP 6.99, HBA 7, HBD 2, PSA 66.21, QED 0.2
Compound (SMILES): Cc1cc(C(=O)NC2CCCC(C)C2C)c2ccccc2n1
InChIKey: BRNOYXMDJHSFEV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.41, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)c(F)c1
InChIKey: QQCPWIJVWCAHPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS 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 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.32, ALogP 4, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4onc(C)c34)CC2)cc1
InChIKey: RRRIZTCHGLEXKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.26, HBA 7, HBD 0, PSA 67.52, QED 0.73
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: XJFWSLAVDXBJRL-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 443.46, ALogP 4.6, HBA 7, HBD 1, PSA 103.55, QED 0.4
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIKey: SCYNPBKCRXLPIJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.46, ALogP 3.47, HBA 5, HBD 2, PSA 85.47, QED 0.58
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: PQGSZGZBPBWIPC-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 440.31, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1c2c(nc3nc(-c4cccs4)nn13)CCCC2
InChIKey: OYHSNNIYCVGTJL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.33, ALogP 5.38, HBA 6, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)COCc2cc(-c3ccc(F)cc3)on2)cc1
InChIKey: LWGOOAILCRPHJA-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 368.36, ALogP 3.84, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: YWKRRXAMUXWMKC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.53, ALogP 4.01, HBA 7, HBD 1, PSA 84.91, QED 0.53
Compound (SMILES): Cc1cc2c(s1)c1c(n2C)C(=O)N(Cc2ccccc2F)C1
InChIKey: HUAPXGHFXPBUGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.38, ALogP 3.84, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UPMRABDERPPNCM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.54, ALogP 4.01, HBA 5, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): [2H]C(CCOS(N)(=O)=O)c1ccc(C(C)(C)C)cc1
InChIKey: NFHSHPDWRAHWTQ-UICOGKGYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.38, ALogP 2.14, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): CN(C)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIKey: WQKWDZFHTXFUOH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 4.23, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): COC(=O)CCN(C(=O)c1c(C)oc2ncnc(N3CCOCC3)c12)c1ccccc1
InChIKey: YPABAEGTSFEUOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 2.58, HBA 8, HBD 0, PSA 98, QED 0.56
Compound (SMILES): CCc1c(C)sc2c1CCN(Cc1ccccc1F)C2c1ccccc1
InChIKey: OFEQTWIRIOQICC-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 365.52, ALogP 5.91, HBA 2, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CC(C)CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIKey: VDNSSJRZBPNTPF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.52, ALogP 3.58, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2CC(CC)Sc3ccccc32)c1
InChIKey: YOTZNULZLXBPIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.47, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C(F)(F)F)cc4)nn23)cc1
InChIKey: LMBLPMFFYFFTEA-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 566.59, ALogP 3.4, HBA 9, HBD 2, PSA 127.58, QED 0.28
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: OQGLBAQVMCOECJ-DIOGZTKDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 767.97, ALogP 0.41, HBA 10, HBD 10, PSA 292.37, QED 0.06
Compound (SMILES): O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O
InChIKey: HHYVMGOQFXRDJR-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 459.43, ALogP 3.13, HBA 5, HBD 3, PSA 121.27, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)oc2c1
InChIKey: LAHDKMJYVWRGBD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.23, ALogP 5.41, HBA 4, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OCC
InChIKey: LLDBSYQGNKZIFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 517.65, ALogP 3.68, HBA 6, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-MSZAEJNKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C
InChIKey: AGYKODRCTUOAGL-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 422.55, ALogP 3.98, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): COC1[C@H](OC(N)=O)C(O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]
InChIKey: WWPRGAYLRGSOSU-FBLZPTIISA-M
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 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: DXTCWUHMTRSHRB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.91, ALogP 4.28, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1
InChIKey: UASABSSYOBDHQN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.37, ALogP 2.74, HBA 7, HBD 2, PSA 110.25, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCCC(C(=O)NCc3ccc(Cl)cc3)C2)c(C)o1
InChIKey: KRTUKSGRAZZDPW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.97, ALogP 5.14, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(C)c(CCNC(=O)c3ccccc3Br)s2)cc1
InChIKey: DDCWVEZYNBKJPB-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 415.36, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2.Cl
InChIKey: FAFOMKBYSDGZPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.41, ALogP 3, HBA 4, HBD 1, PSA 33.73, QED 0.94
Compound (SMILES): Cc1ccc(C)c(OCc2nc3ccccc3n2C)c1
InChIKey: ZABCYTDKSYIEDN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1
InChIKey: RBSVGLZUAZRUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.98, ALogP 5.23, HBA 6, HBD 2, PSA 81.59, QED 0.35
Compound (SMILES): CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: AFZUMWDWMGYMGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 421.5, ALogP 4.45, HBA 6, HBD 1, PSA 93.3, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIKey: PSZUBWNPWUWIQF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.03, ALogP 6.71, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): C[N@+]1([O-])[C@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: HGWPFSBHDACWNL-IQWQSGHPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.37, ALogP 1.94, HBA 4, HBD 1, PSA 69.59, QED 0.52
Compound (SMILES): CN(C)C=O.O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: NHSQPHDBVLPUQN-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 531.52
Compound (SMILES): Cc1c(C)c2c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: KSVIRFPCRPCERS-IBGZPJMESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.53, ALogP 3.7, HBA 6, HBD 2, PSA 115.07, QED 0.5
Compound (SMILES): O=C(CCCC(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PCLZJNZZJDVGDM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.31, ALogP 3.33, HBA 4, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIKey: WEVFPHBSVFDIEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.54, ALogP 4.41, HBA 6, HBD 1, PSA 77.63, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(C(=O)C(=O)Nc3ccccc3F)c2C)c1
InChIKey: GGPXEQRGPAXECE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.42, ALogP 4.67, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CC(NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIKey: XMDJMHRJPDNIMG-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 427.85, ALogP 4.11, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)cc1
InChIKey: JIGXROMBPCYPLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.44, ALogP 4.16, HBA 6, HBD 2, PSA 99.36, QED 0.5
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C(c1ccco1)N1NC(C(F)(F)F)=NC1=N2
InChIKey: LADIOSBAWGGANY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.36, ALogP 3.87, HBA 6, HBD 1, PSA 70.2, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1cccc([N+](=O)[O-])c1
InChIKey: PIUWEYFCGBZZMB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.24, ALogP 2.67, HBA 4, HBD 1, PSA 84.6, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C2=COCCO2)o1
InChIKey: JOFPIWYEENUVAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.34, ALogP 0.97, HBA 8, HBD 1, PSA 120.62, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccccc4)nn3c2C)cc1C
InChIKey: MOWKHSCSPSFTCL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.57, ALogP 3.9, HBA 6, HBD 1, PSA 76.36, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIKey: AUHQQZOGYKVWDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.96, ALogP 3.5, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CCOc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc(OCC)c1OCC
InChIKey: ILCPARXEUVXDKP-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 484.6, ALogP 6.15, HBA 4, HBD 1, PSA 63.79, QED 0.33
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)CCS2
InChIKey: NCOJTILFYCNVOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.59, ALogP 5.44, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12
InChIKey: GKUBETUITWYMSG-JWZVZGFCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.49, ALogP 1.57, HBA 6, HBD 2, PSA 99.43, QED 0.57
Compound (SMILES): CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OCC)c1)CC(=O)N2
InChIKey: POCOOVZIHMFQKM-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 375.45, ALogP 2.85, HBA 6, HBD 3, PSA 104.31, QED 0.53
Compound (SMILES): COC(=O)C1(C(=O)OC)Cc2conc2[C@H]1c1ccccc1
InChIKey: GGRYKQDIIYWLII-GFCCVEGCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.3, ALogP 1.7, HBA 6, HBD 0, PSA 78.63, QED 0.63
Compound (SMILES): CCOC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: VMBCVWAAESVTEN-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 380.45, ALogP 3.12, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3ccccc3C(F)(F)F)noc1-2
InChIKey: UFCDNBAWNARPJI-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.35, ALogP 4.72, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1OC
InChIKey: KHQXDAAVERBRPC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 2.39, HBA 7, HBD 1, PSA 96.44, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2cnnc2n1
InChIKey: ODRDQAVURVBQOW-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 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cl.Cl.Cl.Cl.Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RYPKJORCRITANP-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 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccc2c(c1)OCCO2
InChIKey: RNUVILMDSQOXBY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.75, ALogP 2.61, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): Cn1cc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)c2ccccc21
InChIKey: RRZZQDKNPVPQGW-QGZVFWFLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.37, ALogP 2.17, HBA 5, HBD 2, PSA 116.91, QED 0.64
Compound (SMILES): CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1
InChIKey: MBIZHMFRIKKQKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.44, ALogP 3.63, HBA 5, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: OKFONVHCSZWVJC-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 343.34, ALogP 2.53, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)C2COc3ccccc3O2)CC1
InChIKey: MIPLFEBEXIEHKK-ZHZULCJRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 330.43, ALogP 3.53, HBA 4, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12
InChIKey: AUGWYKZLKNHLMF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.43, ALogP 5.07, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): COc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LIASMTYFSIFYFK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 512.61, ALogP 5.24, HBA 5, HBD 2, PSA 97.49, QED 0.24
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@H]3CC[C@H]12
InChIKey: BUVJNSWSXVRDNR-YFIORHSCSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 367.4, ALogP -0.14, HBA 7, HBD 3, PSA 128.53, QED 0.47
Compound (SMILES): CC(C)c1ccc(Cn2c(COc3ccccc3)nc3ccccc32)cc1
InChIKey: DIZXNTHGIFKTSR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.47, ALogP 5.79, HBA 3, HBD 0, PSA 27.05, QED 0.44
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)c1
InChIKey: NFOCJWGEDBPGTO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.58, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.5
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: NZVWKAFEAGGROF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.39, ALogP 3.75, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)NCCCSc1ccccc1
InChIKey: DKDVPSGWVYBACV-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 372.49, ALogP 3.11, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CSc1cccc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)c1
InChIKey: STZFBSOMEOCNDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.44, ALogP 3.36, HBA 7, HBD 1, PSA 105.4, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KXDILMDGZNTMPF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 430.46, ALogP 1.07, HBA 6, HBD 0, PSA 92.58, QED 0.62
Compound (SMILES): CC(=O)c1sc(NC(=O)C2CSC3(C)CCC(=O)N23)nc1-c1ccccc1
InChIKey: IYEBNRBUZOAUBQ-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 401.51, ALogP 3.41, HBA 6, HBD 1, PSA 79.37, QED 0.79