lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: ZUAIDXDPMQXLCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.45, ALogP 3.65, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCCC3
InChIKey: ZLQHKHLXDGSBQR-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 387.89, ALogP 3.69, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(-c2ccccc2Cl)o1
InChIKey: GMIDWDDULHMGLA-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 305.76, ALogP 3.51, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): CCCCNC(=O)c1onc(CS(=O)(=O)c2ccccn2)c1C(=O)NCCCC
InChIKey: RNJPGQGTYKJQBG-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 422.51, ALogP 2.1, HBA 7, HBD 2, PSA 131.26, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: FLOYYMSRUPWQNA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.45, ALogP 4.44, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1
InChIKey: WRZQITGDMVDONB-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 534.65, ALogP 6.01, HBA 6, HBD 3, PSA 112.66, QED 0.23
Compound (SMILES): CSc1ncc(C(=O)NCc2ccc(C)cc2)c(C)n1
InChIKey: UXEGWEXUPDIFRF-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 287.39, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)NC(=O)CSc1nc(C)cs1
InChIKey: RHPAQSYTTJVCSA-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 322.41, ALogP 2.51, HBA 6, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CN[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@](O)(CO)[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: FKPBACJNXWORIH-LHXOZQNJSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 583.6, ALogP -8.37, HBA 15, HBD 13, PSA 339.59, QED 0.09
Compound (SMILES): COc1ccc(OC)c(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(OC)ccc23)c1
InChIKey: IFESZRXFEMYBRO-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.53, ALogP 4.7, HBA 6, HBD 2, PSA 81.95, QED 0.36
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: WGXLDXBBAILRBU-UNOMPAQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.51, ALogP 1.41, HBA 9, HBD 1, PSA 136.38, QED 0.39
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1
InChIKey: ZARBDDLIJQGSCP-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 370.43, ALogP 3.03, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)N1c2ccccc2C(C)(c2ccc(Cl)cc2)CC1(C)C
InChIKey: RMBARTZIUXHPOY-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 419.95, ALogP 6.48, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c(CN3CCC(C(=O)NCCc4ccccc4)CC3)cc3ccccc32)cc1
InChIKey: SDWMXKXHTZLEKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.64, ALogP 5.57, HBA 3, HBD 1, PSA 37.27, QED 0.37
Compound (SMILES): O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1
InChIKey: KQLNYLOOJRFOOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.82, ALogP 4.4, HBA 5, HBD 0, PSA 59.5, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIKey: PRPBVLJVFHSYCW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 606.06, ALogP 4.11, HBA 9, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: VSYMBSFFHSUMJE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.29, ALogP 1.39, HBA 4, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)c1
InChIKey: AQLSLJAUEXOJPV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O
InChIKey: UIZPEZXEIBRBNB-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 465.96, ALogP 2.91, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): COc1ccccc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: URWOMOAEGDFDIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 329.83, ALogP 4.37, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DXLWLNZRTGPJBQ-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 430.44, ALogP 0.76, HBA 8, HBD 2, PSA 150.45, QED 0.57
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: FIOSUKGNQNJCKG-JXMROGBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 3.26, HBA 6, HBD 0, PSA 65.53, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1
InChIKey: DZLMOMQAXUSPAG-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 425.47, ALogP 3.07, HBA 7, HBD 1, PSA 89.99, QED 0.69
Compound (SMILES): CCOc1cc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SC)nn32)ccc1O
InChIKey: VQBIJMRTGBGMNG-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 467.55, ALogP 4.04, HBA 9, HBD 3, PSA 110.53, QED 0.45
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: VFVWSZIRHHNANQ-PFYULWQUSA-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 567.47, ALogP 5.09, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: NLEJTBXQURPUBQ-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 463.48, ALogP 4.59, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OCC)cc3)c3ccccc23)sc2c1CCCC2
InChIKey: VKGSQJOXBUMFKM-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 605.78, ALogP 6.32, HBA 8, HBD 2, PSA 98.66, QED 0.14
Compound (SMILES): Cc1ccnc2nc(C(=O)OCC(=O)N3CC(C)CC(C)C3)nn12
InChIKey: BVIKNKLJSROLED-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 331.38, ALogP 1.09, HBA 7, HBD 0, PSA 89.69, QED 0.78
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCC1
InChIKey: IOZMKDRTVRGXNI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.42, ALogP 1.85, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2C)c1
InChIKey: FRPPPLPAVSREMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.56, ALogP 4.96, HBA 5, HBD 1, PSA 88.85, QED 0.57
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: GITKVSSNOSASKT-QGZVFWFLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.4, ALogP 2.33, HBA 3, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c2)nn1
InChIKey: BCWBYOVVJQLFRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.83, ALogP 4.63, HBA 5, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): Cc1cccc(NCc2nnc3n2CCCCC3)c1C
InChIKey: DAKZICZXTMCLIS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.38, ALogP 3.23, HBA 4, HBD 1, PSA 42.74, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: QKRCYNFKJWLIMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.47, ALogP 5.91, HBA 5, HBD 1, PSA 75.01, QED 0.34
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: PNVNLLQXFCBSLC-FMIVXFBMSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 2.88, HBA 4, HBD 2, PSA 95.98, QED 0.66
Compound (SMILES): O=S(=O)(NCCC1=CCCCC1)c1c(Cl)cccc1Cl
InChIKey: FLRDUIVNSSHLJK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.27, ALogP 4.16, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(N3CCCC3)nc2C)cc1F
InChIKey: XWZINNUVIKAQNO-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 314.36, ALogP 3.09, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: JFFOVFJBVBHJBF-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 5.46, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)cc1
InChIKey: AHCIRVLJXHDOOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1.O=S(=O)(O)O
InChIKey: LHPLCTDSZRMNMK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 4.04, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1
InChIKey: WUONCSGYGHJEFV-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 461.01, ALogP 4.56, HBA 6, HBD 1, PSA 76.36, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1
InChIKey: COECQDRGUSUSIF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.19, ALogP 2.46, HBA 7, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1
InChIKey: AQQSEBIDPFWDBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.55, ALogP 6.17, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-ZUMXRPEOSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1C
InChIKey: BZTHTYIYLABNLQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.92, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(F)cc2)s1
InChIKey: DUIYDIILKGBDKY-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 372.45, ALogP 2.09, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): C[C@@]12CCC(O)C[C@H]1CCc1ccccc12
InChIKey: MVNJNWNFUCRWBW-ILWWEHDPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.32, ALogP 3.05, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIKey: QKFGTRJDJVUSHY-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 325.42, ALogP 3.34, HBA 4, HBD 2, PSA 57.9, QED 0.72
Compound (SMILES): CCOc1ccc(CC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: KHOWSOCTFYNVFR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.44, ALogP 2.32, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): CCc1ccc(NC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: UNKZDUPUNFFXOD-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 408.57, ALogP 5.58, HBA 5, HBD 1, PSA 58.12, QED 0.6
Compound (SMILES): Cc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: QCNUQNHXBARUTH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.01, ALogP 6.1, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl
InChIKey: ZCDDBUOENGJMLV-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 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: DBNQBWPQXLZFJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.58, ALogP 2.73, HBA 7, HBD 2, PSA 110.41, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1ccc(C[S+]([O-])c2ccccc2)o1
InChIKey: AWDPBQLPRCYDKA-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 289.36, ALogP 2.48, HBA 3, HBD 1, PSA 65.3, QED 0.86
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1)N1CCCCC1
InChIKey: QWPYUBGYLAYNQJ-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 400.46, ALogP 2.7, HBA 5, HBD 3, PSA 115.39, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12
InChIKey: XWETYNQOLQLOIH-XJIHXPSZSA-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 573.05, ALogP 3.01, HBA 11, HBD 1, PSA 121.74, QED 0.22
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1ccccc1O
InChIKey: NXYSOBCJGAEYMB-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 386.45, ALogP 3.85, HBA 6, HBD 2, PSA 80.04, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccc(Br)cc4)c3c2N)cc1
InChIKey: MWIMHUBGPZTUCI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 621.94, ALogP 7.78, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc2N1C(=O)C1CCC1
InChIKey: WCMIDJJZZSORDI-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 432.97, ALogP 3.94, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: OHBHSWVADAOANS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.59, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.29
Compound (SMILES): CCOC(=O)c1noc2ncnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: VAHYMGWVQWIULV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.38, ALogP 3.14, HBA 8, HBD 0, PSA 84.59, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1
InChIKey: HLVMQOIEXOOQNR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6550 nM (pChEMBL 5.184000015258789)
Descriptors: MW 369.46, ALogP 3.61, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC
InChIKey: CSRGRGSMEUKQSD-XQAXIDAFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.72, ALogP 6.92, HBA 3, HBD 3, PSA 52.49, QED 0.13
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1
InChIKey: FKWPFAJGMDQZGY-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 434.54, ALogP 3.17, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCc1ccc(Cl)cc1
InChIKey: ZKGILCUAFUWHKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.96, ALogP 4.41, HBA 5, HBD 1, PSA 68.92, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C
InChIKey: FJWCNXUZQSVNKE-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 430.89, ALogP 2.48, HBA 7, HBD 1, PSA 95.22, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(Cl)c1
InChIKey: UTVXVSPBDRUNRZ-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 483.87, ALogP 2.23, HBA 10, HBD 1, PSA 130.48, QED 0.46
Compound (SMILES): Cc1nn(CC(=O)N2CCCCC2)c(=O)c2cc3occc3n12
InChIKey: WJBRZTRVNHAJLE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 314.35, ALogP 1.56, HBA 6, HBD 0, PSA 72.75, QED 0.72
Compound (SMILES): CC1CC(C)CN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1
InChIKey: ZNRSVWRYFVTMFY-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 405.5, ALogP 2.99, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C
InChIKey: MSEBSCSYBGIIJX-FACJCZCKSA-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 406.54, ALogP 2.48, HBA 6, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2Cl)c2ccccc21
InChIKey: HSVOTTUXJDZNNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.98, ALogP 4.53, HBA 5, HBD 1, PSA 72.16, QED 0.43
Compound (SMILES): Cc1csc2nc(-c3cccc(NS(C)(=O)=O)c3)cn12
InChIKey: XWUKCZPTYQHFRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.4, ALogP 2.74, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): O=c1c2cc3c(cc2nc2sc(Nc4cccc([N+](=O)[O-])c4)nn12)OCO3
InChIKey: JIKFWHVSQLZSMH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.35, ALogP 2.68, HBA 10, HBD 1, PSA 120.89, QED 0.42
Compound (SMILES): CC(C)c1ccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1
InChIKey: GIMHHDGHDPODHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.48, ALogP 5.13, HBA 5, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1
InChIKey: JSWXPDDMZPOKTG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 429.54, ALogP 2.56, HBA 4, HBD 1, PSA 86.79, QED 0.65