lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccccc2OCC)c1C
InChIKey: XBYRVBSJUYEHJP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.48, ALogP 4.68, HBA 5, HBD 1, PSA 69.56, QED 0.55
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc2c(c1)CCC2
InChIKey: JGDJXRXFSXVJSY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 372.42, ALogP 3.48, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-BGYRXZFFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): CCCCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1
InChIKey: JYXCCSXGZGLHLM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.66, ALogP 6.02, HBA 3, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): COc1cc(-c2cc3n(C)c(C)c(CCC(=O)NC4CCCCC4)c(=O)n3n2)cc(OC)c1OC
InChIKey: MFEZRYHPEBVGID-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 482.58, ALogP 3.42, HBA 8, HBD 1, PSA 96.09, QED 0.53
Compound (SMILES): Cc1cc(=O)c2cc(C(=O)Nc3ccccc3)ccc2[nH]1
InChIKey: JDMSUXHBFDSEBA-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 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: GJJFZXLCAQWQPG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 284.25, ALogP 2.22, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LWLCOAIEBMYDIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.47, ALogP 6.38, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(NCc1cccn1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CAGVBLMMLOYURE-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 373.38, ALogP 4.88, HBA 2, HBD 2, PSA 46.06, QED 0.66
Compound (SMILES): CCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2OC)cc1OC
InChIKey: KDQODEVTFKRZNL-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 466.58, ALogP 4.35, HBA 5, HBD 0, PSA 68.31, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: SHZAQQOHJOWFBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.4, ALogP 3.93, HBA 8, HBD 0, PSA 103.76, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1
InChIKey: ZKZGPQUQFQLYJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.23, ALogP -0.11, HBA 5, HBD 3, PSA 105.9, QED 0.52
Compound (SMILES): COCCCNC(=O)CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1
InChIKey: CHDFVEUVPFMVLV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.49, ALogP 4.13, HBA 4, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: IUMABDAASNRISQ-ISKFKSNPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.37, ALogP 4.95, HBA 6, HBD 0, PSA 71.44, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1
InChIKey: NITMGPQMLKWFBH-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 362.88, ALogP 3.37, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCc4ccc(C)cc4)cnc23)cc1OCC
InChIKey: OJQMSLVVOMHZJA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.59, ALogP 5.09, HBA 6, HBD 1, PSA 77.75, QED 0.37
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(OC)cc4OC)cc23)c1
InChIKey: WPDVIUFFVHEXFT-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 437.52, ALogP 4.26, HBA 7, HBD 1, PSA 74.61, QED 0.47
Compound (SMILES): CN(C)C(CNC(=O)CCNC(=O)c1ccccc1Cl)c1ccco1
InChIKey: VHJIESXORJXHKN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 363.85, ALogP 2.47, HBA 4, HBD 2, PSA 74.58, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: ZYBLJAMJSQZQMH-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 389.46, ALogP 3.36, HBA 5, HBD 1, PSA 64.74, QED 0.53
Compound (SMILES): CCCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: UAXCAMFEQNFDHG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.86, ALogP 4.99, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1OC
InChIKey: ZLWRQBCDGKILKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 515.64, ALogP 5.6, HBA 7, HBD 3, PSA 102.68, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: IBQPMVUFGKJTFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 485.63, ALogP 3.62, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O
InChIKey: FVJVZKRVTOCVQA-DUXPYHPUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.24, ALogP 2.8, HBA 6, HBD 1, PSA 102.81, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3cccs3)cnn2-c2cccc(F)c2)CC1
InChIKey: XDYKEHSYNYYRKI-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 484.6, ALogP 5.12, HBA 6, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: ULJBBHVFBPOBIG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.37, ALogP 4.99, HBA 6, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: HHCMRGXMPPTDPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 507.03, ALogP 5.45, HBA 5, HBD 0, PSA 49.33, QED 0.33
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1
InChIKey: HODDFCSGEDLKAK-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 399.49, ALogP 4.61, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VQVJQIMNCAQMPY-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 432.54, ALogP 2.31, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5CCCCCC5)cc43)CC2)c1
InChIKey: MDSAVDNZINVPBW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.69, ALogP 2.94, HBA 6, HBD 0, PSA 90.47, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)CC1
InChIKey: WRHBBFGCHRRDKX-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 472.55, ALogP 3.2, HBA 7, HBD 0, PSA 86.43, QED 0.4
Compound (SMILES): Cc1nn(C(C)C(=O)Nc2cccc(F)c2)c(=O)c2c1sc1ccccc12
InChIKey: AUCPUVSUIPHCDF-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 381.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)Nc3cccc(Cl)c3)c(C)oc2n1
InChIKey: ZQYRFJMHGAILJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.84, ALogP 4.35, HBA 5, HBD 1, PSA 71.26, QED 0.74
Compound (SMILES): Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: MMKYMEZOBIWZRU-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.5, ALogP 3.48, HBA 6, HBD 4, PSA 141.86, QED 0.3
Compound (SMILES): Cl.O=C1Oc2ccccc2C(=O)/C1=C/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: ZSDBTYBOMVOJLH-JCTPKUEWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.38, ALogP 3.32, HBA 8, HBD 3, PSA 108.75, QED 0.21
Compound (SMILES): O=C(COC(=O)c1cc(Cl)ccc1O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LRKUSCQXXKRIMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.74, ALogP 1.57, HBA 7, HBD 3, PSA 147.87, QED 0.4
Compound (SMILES): CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: LVKDSBKUYDXFLX-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 536.48, ALogP 4.33, HBA 7, HBD 1, PSA 77.49, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: DDUFZKMMHNXKQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 514.53, ALogP 4.05, HBA 8, HBD 1, PSA 105.09, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1
InChIKey: VCHPUXOJBAYLTG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.47, ALogP 1.77, HBA 8, HBD 0, PSA 95.14, QED 0.58
Compound (SMILES): COc1ccccc1CNC(=O)C1(c2cccs2)CCOCC1
InChIKey: UQUBSXZHVIPBFV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.44, ALogP 3.12, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)c(OC)c1
InChIKey: DRIGQOVSHKZXIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.58, ALogP 4.08, HBA 7, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: UKCPAGVGBCCKEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.47, ALogP 3.1, HBA 6, HBD 4, PSA 141.86, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3C(F)(F)F)c2c1
InChIKey: YIKALBVETYQUNK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.39, ALogP 5.53, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): CCCOc1ccc(CNC(=O)c2cc3ccccn3n2)cc1
InChIKey: GQYBQOZGFVEPIO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1
InChIKey: VDPZWZQYLKBPCR-RVSRDFEXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 526.59, ALogP 4.31, HBA 7, HBD 2, PSA 108.66, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N([C@H](COCc3ccccc3)Cc3ccccc3)CC2)c1
InChIKey: CTQBCABDXWSPPB-MHZLTWQESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.59, ALogP 4.5, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1ccccc1F
InChIKey: GQYUVFUOGUOVIP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.27, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N(C)CCc1c(C)nn(CC)c1C
InChIKey: IABOJROXRNMYKA-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 372.47, ALogP 3.4, HBA 5, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccccc1
InChIKey: NYXQXOKHWYGUDC-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 369.42, ALogP 4.09, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CCn1cc(C(=O)Nc2cccc(Cl)c2)c2cc(OC)c(OC)cc2c1=O
InChIKey: GKBLTPOHZLAVKD-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 386.84, ALogP 3.94, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3cccc(F)c3)c2C(=O)Nc2ccc(OC)cc2)C1
InChIKey: OCWRZZSHJNPBKR-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 483.57, ALogP 5.27, HBA 6, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1
InChIKey: AMCCNXBMIGGOCJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.45, ALogP 4.62, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1oc2c(c1C(=O)Nc1ccccc1Br)C1=NCCN1C=N2
InChIKey: NDVAWDPUIQDPPG-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 373.21, ALogP 3.34, HBA 5, HBD 1, PSA 70.2, QED 0.88
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccccc1
InChIKey: GHCDJBVCFINEBQ-UHFFFAOYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 2.59, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O
InChIKey: OPFKHTTVMHFKRF-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 453.59, ALogP 5.98, HBA 4, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: XJKMPTGACLILAQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 4.43, HBA 4, HBD 2, PSA 84.08, QED 0.51
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ITPCTBRASGIYNS-ZTTIKCRSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 688.68, ALogP 0.4, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC
InChIKey: RHOYPLYCNSXCKS-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 536.03, ALogP 4.02, HBA 7, HBD 1, PSA 91.56, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Nc3ccc(Cl)cc3)CC2)c1C
InChIKey: QBRFGTCFMIFWHY-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 386.93, ALogP 3.9, HBA 3, HBD 2, PSA 47.61, QED 0.82
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(CC)CC4)cc1
InChIKey: XURAXTRJJBHPEK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.52, ALogP 4.07, HBA 5, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): COCCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O
InChIKey: HHVXIRNIJBTFKO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 2.74, HBA 7, HBD 2, PSA 111.43, QED 0.38
Compound (SMILES): C[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIKey: ZQJJZAQVMVACJC-QWHCGFSZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.39, ALogP 3.21, HBA 2, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)c1
InChIKey: SDMPRARIUVRYHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.52, ALogP 4.21, HBA 5, HBD 2, PSA 71.25, QED 0.71
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O
InChIKey: XPFOVQJQZDJWRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.62, ALogP 2.33, HBA 6, HBD 2, PSA 119.13, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: RRSVQDMQRHPZCT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.49, ALogP 2.24, HBA 7, HBD 2, PSA 123.94, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c1C
InChIKey: UJPVKLDPHFDPLY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.44, ALogP 4.09, HBA 5, HBD 1, PSA 63.47, QED 0.58
Compound (SMILES): COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(OC)cc2)cc1
InChIKey: PBFJDRPERMLIIX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.65, ALogP 5.02, HBA 8, HBD 0, PSA 75.69, QED 0.26
Compound (SMILES): Cc1nc2nncn2c(Nc2ccccc2)c1C
InChIKey: QDDMLBWFDPUUKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccncc3)c(=O)c3cc(C)c(C)cc32)c1
InChIKey: USVYFDDIDODXRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 439.52, ALogP 4.45, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): COc1cccc(-c2cncnc2NC2CCNCC2)c1
InChIKey: YWXRXAMKBCPFCA-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 284.36, ALogP 2.32, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GZVRXXUMJWKNRF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.46, ALogP 3.28, HBA 6, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1
InChIKey: KWYJMAPBIDREHY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.54, ALogP 3.17, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: GUBFRXBBALUSSX-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 501.52, ALogP 1.98, HBA 10, HBD 2, PSA 170.63, QED 0.25
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]4CC[C@]23C)O1
InChIKey: PVLHOJXLNBFHDX-XNWPAUOFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.74, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2Br)cc1
InChIKey: GRUMPROWLYTPSY-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 304.19, ALogP 4.93, HBA 3, HBD 0, PSA 27.96, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIKey: UFNXLNGYHRNGSL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.36, ALogP 5.99, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: OTMNTNWCLDMXSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.54, ALogP 2.99, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccccc2Cl)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: XJQHJHIOWNAGQX-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 540.04, ALogP 4.53, HBA 8, HBD 1, PSA 91.56, QED 0.3
Compound (SMILES): CCCCNc1oc(-c2ccc(COc3ccccc3C)o2)nc1C#N
InChIKey: CPSQSJPQEJDMQD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 4.91, HBA 6, HBD 1, PSA 84.22, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)n[nH]1
InChIKey: SPFXFBUSVMWQRZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.45, ALogP 1.11, HBA 7, HBD 1, PSA 104.83, QED 0.73
Compound (SMILES): CCCN(CCC)c1cc(C)nc2nc(-c3ccc(Cl)cc3)nn12
InChIKey: KKYKZRJNCDKAFG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.86, ALogP 4.38, HBA 5, HBD 0, PSA 46.32, QED 0.67