lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c1
InChIKey: RYUIBKVFHWLIRT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511, ALogP 3.82, HBA 7, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccc(C)cc3)c(=O)c3sccc32)c1
InChIKey: BWIDMVHCGAWQIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.56, ALogP 2.5, HBA 8, HBD 2, PSA 111.43, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1
InChIKey: JKGFQUOBEZLHLE-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 401.51, ALogP 4.07, HBA 5, HBD 1, PSA 72.18, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccon2)CC1
InChIKey: VHASFJXMDXPAQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 404.43, ALogP 1.78, HBA 7, HBD 3, PSA 142.45, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2o1
InChIKey: BCOSKSOMBJCDNK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1
InChIKey: NLGYLTIIYUZXHL-AWEZNQCLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.37, ALogP 3.43, HBA 3, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: QDWSPXHYXKLNLD-MHZLTWQESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.52, ALogP 5.63, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3nnn(-c4ccc(F)cc4)c3C)o2)cc1Br
InChIKey: MDQOYQOWLWMICR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.36, ALogP 4.57, HBA 8, HBD 1, PSA 98.73, QED 0.39
Compound (SMILES): CCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: BKUQJLLYJOCQIM-RAXLEYEMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.78, ALogP 4.85, HBA 4, HBD 0, PSA 63.23, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCCC2
InChIKey: NVGACYLHRKECKK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.63, ALogP 6.65, HBA 5, HBD 2, PSA 50.36, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: XIYCBXUNCHCUJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.48, ALogP 5.41, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1
InChIKey: GFBBVDPHMKEIAJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.35, ALogP 3.67, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(F)cc3)n2)cc1
InChIKey: HFFQRUGIUVWLCY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.45, ALogP 4.72, HBA 5, HBD 1, PSA 64.11, QED 0.32
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: WBSSFIHENVCBFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.93, ALogP 4.82, HBA 6, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1
InChIKey: HCOQRZXJHFPMIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.57, ALogP 4.4, HBA 6, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12
InChIKey: JZFTZGAVIBCASA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.07, ALogP 4.52, HBA 7, HBD 2, PSA 112.46, QED 0.52
Compound (SMILES): COc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(F)cc3)c2cc1OC
InChIKey: QEDJDXWJSPPNEV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 387.41, ALogP 5.29, HBA 4, HBD 0, PSA 48.42, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1OC
InChIKey: HVVAUDFCCNEMTF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.54, ALogP 4.65, HBA 4, HBD 1, PSA 52.49, QED 0.61
Compound (SMILES): CC(C)CNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: MYQOUWHJRWSXMR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 5.12, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1
InChIKey: FBZHLBKQISORMN-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 401.42, ALogP 3.17, HBA 7, HBD 2, PSA 103.32, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2ccc(=O)n(C(C)C(=O)Nc3cccc(C#N)c3)n2)ccc1C
InChIKey: LIEXOFFOBMFQOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.59, ALogP 3.32, HBA 7, HBD 1, PSA 125.16, QED 0.51
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CCN(S(C)(=O)=O)CC2
InChIKey: LUDWKWDDAXFHGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.45, ALogP 1.24, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: CLEAPZQBRNRZCC-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 505.57, ALogP 4.71, HBA 6, HBD 2, PSA 81.59, QED 0.34
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: VIDIOONBJFBFEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.41, ALogP 5.99, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)OC)cc3sc(C)cc32)cc1
InChIKey: BXXBCUOANBAGCS-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 311.41, ALogP 4.49, HBA 4, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIKey: NFBPOUUUPVFMIL-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 518.83, ALogP 2.01, HBA 6, HBD 3, PSA 130.13, QED 0.45
Compound (SMILES): O=C1OC(C2=CCCCC2)=NC12CC2
InChIKey: YKWOXLPKVBLQNS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 191.23, ALogP 1.97, HBA 3, HBD 0, PSA 38.66, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)C(C)C)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIKey: GJWHNQQRWVBREL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.49, ALogP 3.69, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(Cn1cc(SCc2ccc(Br)cc2)c2ccccc21)N1CCCCC1
InChIKey: WYGAPHMFIWPBKN-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 443.41, ALogP 5.71, HBA 3, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: ZCSAHGDKICSRJL-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 475.43, ALogP 5.07, HBA 4, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2c(s1)-c1ccccc1SC2
InChIKey: YNHCCCNDXIKLEV-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 371.91, ALogP 5.6, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: YIYPQXWNQOGDDA-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 406.51, ALogP 3.41, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC1(C)CCC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1
InChIKey: QFJUYMMIBFBOJY-AQIAMZLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.74, ALogP 5.71, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
InChIKey: PPZIATBCGZIPFZ-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.65, HBA 5, HBD 0, PSA 60.07, QED 0.69
Compound (SMILES): Cc1cc(O)c(-c2ccnc3cc(-c4ccccc4)nn23)cc1Cl
InChIKey: KUORVPOYTLTQJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.79, ALogP 4.73, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): O=C(NCCCN1CCCC1=O)C(=O)Nc1cccc(F)c1
InChIKey: YWMVZRDMNKHHNG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.33, ALogP 0.89, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1
InChIKey: VHVNGTIVEJBPCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.59, ALogP 4.18, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: YYPICELXIIRNHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-URBRKQAFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)ccc1Cl
InChIKey: DKKTUKCVWLELRJ-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 493.99, ALogP 5.25, HBA 8, HBD 1, PSA 77.12, QED 0.23
Compound (SMILES): Cc1cccn2c(Nc3ccccc3)c(-c3ccc(N4CCOCC4)cc3)nc12
InChIKey: TUXAULQGUSNZMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.48, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC
InChIKey: FHRWPOJQVAYJMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.98, ALogP 5.99, HBA 7, HBD 0, PSA 62.58, QED 0.42
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5S[C@H]5C[C@]43C)[C@H]1CC[C@H]2O
InChIKey: OBMLHUPNRURLOK-DKDXRGGVSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.51, ALogP 4.48, HBA 2, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CCNC(=O)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: BGVZMVNRULCFRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.36, ALogP 3, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC1CCCC(NC(=O)c2ccc3c(c2)OCCO3)C1C
InChIKey: COVSYONWPNOIFB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.38, ALogP 3.01, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.Cl.Cl
InChIKey: DHCNEWWWKHBASC-YNHPUKFJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.4, ALogP 3.81, HBA 3, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): CC(CNC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)c1ccccc1
InChIKey: PBPMFOJTLDWAPK-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 484.99, ALogP 4.97, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)nc1
InChIKey: MBVHOEBXGMTWAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.41, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)noc1-2
InChIKey: OZGRYRLADAUFHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 5.22, HBA 6, HBD 1, PSA 82.18, QED 0.44
Compound (SMILES): COCc1cc(C)nc2sc3c(c12)NC(c1ccc(O)c(OC)c1)N(c1ccccc1)C3=O
InChIKey: FVMPCJBIZQLYBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.54, ALogP 5.24, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CSc2ccccc2-3)cc(OC)c1OC
InChIKey: IKBOGIWDGLNPBF-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 398.44, ALogP 4.23, HBA 7, HBD 1, PSA 82.82, QED 0.69
Compound (SMILES): CCN(c1ncnc2c1cnn2-c1ccc(C)cc1)C1CCCCC1
InChIKey: UCVQCUROELEYHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.46, ALogP 4.28, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)OCO4)cc1
InChIKey: BBAKCICQKCDGJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.96, ALogP 5.2, HBA 6, HBD 2, PSA 81.59, QED 0.37
Compound (SMILES): Cc1ccc(C(C)C)c2c1C(c1ccc3c(c1)OCO3)CC(=O)O2
InChIKey: CNAJRQMIISCISY-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 324.38, ALogP 4.29, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc(F)cc2)c2cccnc2)CC1
InChIKey: OKYVDTNZZRKFKR-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 385.44, ALogP 1.26, HBA 5, HBD 2, PSA 77.57, QED 0.76
Compound (SMILES): CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIKey: ICKCOYYVQMMMHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.45, ALogP 2.18, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1ccccc1-c1noc(CSc2nc3ccccc3[nH]2)n1
InChIKey: WTTYEZJEFKKITQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.39, ALogP 4.21, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1csc2c1CCCC2
InChIKey: OIXYRILOVVWTTR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.36, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(Br)ccc3F)c3ccccc23)no1
InChIKey: RUYRNYRGPSAXTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.2, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCCC3)N1CCN(c2ccccc2)CC1
InChIKey: JUAZLXRKEMXYAD-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 409.56, ALogP 3.95, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(Br)cc2)on1
InChIKey: SPZSEHPAZRTEOQ-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 387.19, ALogP 4.09, HBA 5, HBD 1, PSA 73.59, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc(OC)c(OC)c4)n4ccccc34)n2)cc1
InChIKey: YGTPGPOSXXPVOW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.57, ALogP 5.57, HBA 8, HBD 1, PSA 88.08, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2O)no1
InChIKey: JQNBUEBGLDGUBJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.26, ALogP 3.58, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc2c(c1)OCCO2
InChIKey: AQCMDVUFUNXDSX-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 296.28, ALogP 2.94, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCc4ccccc4)ccc23)cc1
InChIKey: AUWPDRBVRXGDSK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.5, ALogP 5.15, HBA 5, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(Nc2c(-c3ccc(O)c(OC)c3)nc3[nH]cnn23)cc1
InChIKey: KMOSNIXOHOBXTK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.4, ALogP 3.36, HBA 8, HBD 3, PSA 113.77, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2nc3ccccc3nc2C)cc(OC)c1OC
InChIKey: YRKLSYZIVAMTEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.38, ALogP 3.22, HBA 6, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): COc1cc2oc(=O)cc(-c3cccc(-c4cccc(C)c4)c3)c2c(OC)c1OC
InChIKey: ARQCEFOSGRELDJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.45, ALogP 5.46, HBA 5, HBD 0, PSA 57.9, QED 0.41
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)OC(=O)C4O[C@]432)C1(C)C
InChIKey: LCTHKUJMKQOYDY-QDBOXWAYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.64, ALogP 5.15, HBA 8, HBD 0, PSA 104.57, QED 0.3
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2Cl)c(C)n1C1CC1
InChIKey: CCWSXCLDJGEWQY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.79, ALogP 4.35, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C
InChIKey: VYNOOPKNDHUCFK-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 378.48, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COCOc1ccc(OC)cc1C(=O)C1O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: LLDVKAZCVXOCSM-OYKVQYDMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.26, ALogP 3.77, HBA 6, HBD 0, PSA 66.52, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(C(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)c1
InChIKey: CRKUMDYOOXTMKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.56, ALogP 4.73, HBA 5, HBD 0, PSA 37.71, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1
InChIKey: CFXYTODQNPVPAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.58, ALogP 4.92, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIKey: YFHBSPSWYRBHLT-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 377.46, ALogP 2.54, HBA 6, HBD 0, PSA 82.44, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: SXWJWMGODFUYOM-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 355.4, ALogP 4.64, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc32)c1
InChIKey: DZUFLTOUJSBPMZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.61, ALogP 4.71, HBA 6, HBD 2, PSA 85.25, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccccc4F)C3)n2)cc1
InChIKey: XKSVYOKUDUTHRE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 396.42, ALogP 3.74, HBA 6, HBD 1, PSA 80.49, QED 0.71
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIKey: JKQXZKUSFCKOGQ-IOAZSAMTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 568.89, ALogP 10.55, HBA 2, HBD 2, PSA 40.46, QED 0.26
Compound (SMILES): COc1cccc(-n2cc(C(=O)NCc3ccc(C)cc3)c3ccccc3c2=O)c1
InChIKey: YXNVEJCDJUIQLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.46, ALogP 4.24, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCCNC(C)=O)c2c1
InChIKey: QUWHSFHCOBXBHE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68