lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl
InChIKey: VLPRMMGHNKGZLN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.91, ALogP 1.97, HBA 7, HBD 1, PSA 99.1, QED 0.73
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccco3)nc2c1
InChIKey: GJCYVPMECYVOKJ-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 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc3ccc4cccnc4c3[nH]2)cc1
InChIKey: KAKPGWDWUZCOGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.51, ALogP 4, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: RKYYMFODRDXBAV-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  2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 427.46, ALogP 3.35, HBA 7, HBD 1, PSA 111.01, QED 0.41
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc32)cc1
InChIKey: OOGLKLBOIMAZCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.59, ALogP 2.2, HBA 6, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1F)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: UCWXEYNRTKGIEH-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 490.02, ALogP 6.01, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIKey: UKHXPLGNOGAENT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 404.91, ALogP 3.85, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: FARPGTHCTHJRIV-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.49, ALogP 5.09, HBA 5, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2c(=O)cc(C)c3c(C)nn(C)c32)CC1
InChIKey: SQXXHFGAPGQJQI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 1.15, HBA 7, HBD 0, PSA 86.43, QED 0.75
Compound (SMILES): Cc1ccc(CN2CCCn3nc(C(=O)NC(C)C)cc3C2=O)cc1
InChIKey: VFIJYXJRWBGBGZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.43, ALogP 2.38, HBA 4, HBD 1, PSA 67.23, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: SRGVXWVDSTUJGI-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 370.41, ALogP 1.79, HBA 5, HBD 1, PSA 77.1, QED 0.8
Compound (SMILES): C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1.Cl
InChIKey: LUJOSUPKSLRJME-ZUOBHZEMSA-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 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-SGFUJYLFSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1
InChIKey: NCZKRUFQHZWTNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 4.35, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@@H]12
InChIKey: ZSKVGTPCRGIANV-ZKWXMUAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.35, ALogP -0.39, HBA 5, HBD 3, PSA 116.22, QED 0.27
Compound (SMILES): N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: CYUBTUZKTQQLEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.43, ALogP 5.24, HBA 5, HBD 1, PSA 89.57, QED 0.55
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: AIFJFSSAFFWSLK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.47, ALogP 2.59, HBA 7, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)c(Cl)cc21
InChIKey: BMLDOOACUJEMSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.93, ALogP 4.32, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: CFGONZUBDDULTO-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 355.85, ALogP 4.89, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2F)c(C(=O)Nc2cccc(Cl)c2)n1
InChIKey: OHNSEVZFYIKRGX-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 528.99, ALogP 5.11, HBA 7, HBD 1, PSA 105.4, QED 0.3
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(C)c4C)CC3)c3nncn3c2c1
InChIKey: VMBZFRSCMGIIFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.48, ALogP 3.53, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)Nc1cccc(C#N)c1)CC2
InChIKey: PMHWGZSLQHQEOV-INIZCTEOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.51, ALogP 4.35, HBA 4, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIKey: VBRPVWHJICNLLK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.54, ALogP 6.28, HBA 4, HBD 0, PSA 45.67, QED 0.32
Compound (SMILES): COc1ccc(Nc2ncnc3onc(C)c23)c(OC)c1
InChIKey: MDUSCCXIBYRXRU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.29, ALogP 2.69, HBA 7, HBD 1, PSA 82.3, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1
InChIKey: COOYMHBLQUZDNF-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 438.09, ALogP 4.18, HBA 5, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: XDOXZFXJIASILF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-13 [IC50 Assay]
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.38, ALogP 2.34, HBA 5, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1
InChIKey: WQGHEDYNRRVDEF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.61, ALogP 5.88, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2c(F)cccc2Cl)c2ccccc21
InChIKey: DXNKQNFJLQFZGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.87, ALogP 6.73, HBA 3, HBD 1, PSA 32.59, QED 0.5
Compound (SMILES): Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIKey: GXTBWGFHXOBUTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.9, ALogP 5.17, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1
InChIKey: UZDRZUUTESZDQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.42, ALogP 2.65, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: OTRJEGJIBJRFQN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.43, ALogP 3.68, HBA 7, HBD 3, PSA 151, QED 0.26
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2cccc(F)c2)c1Sc1ccccc1
InChIKey: RNJKCERVBHRMJB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 5.46, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: OPRYGESYLWZJDH-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.41, ALogP 1.13, HBA 9, HBD 1, PSA 126.28, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)n(CCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1
InChIKey: PZRGLIXOTUVIBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.03, ALogP 4.7, HBA 5, HBD 1, PSA 73.1, QED 0.32
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: IYUHSRGMAHYMJS-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7796 nM (pChEMBL 5.110000133514404)
Descriptors: MW 462.91, ALogP 5.04, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c1
InChIKey: OWWGKYLANISXRV-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 461.54, ALogP 3.74, HBA 7, HBD 1, PSA 82.33, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LNHIEYLABBPNKJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.54, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(OC)c1
InChIKey: RQMSMJIXBSVDSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.36, ALogP 4.16, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OMJYTMDFOMSREM-JBFVSBITSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 915.14, ALogP 9.5, HBA 7, HBD 4, PSA 151.93, QED 0.06
Compound (SMILES): CCN1CCN(Cc2nnc(-c3ccccc3)o2)CC1
InChIKey: YVELLIIQHDVYRJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.35, ALogP 1.87, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: FLSDHBCPSJYIRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.31, ALogP 2.52, HBA 3, HBD 0, PSA 55.73, QED 0.8
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H]4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)C(O)C(O)C2O)cc1
InChIKey: TZJALUIVHRYQQB-SAUVUMBASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 676.67, ALogP 0.07, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1
InChIKey: BCPDPJKMARZQJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.97, ALogP 3.18, HBA 6, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1
InChIKey: HBUOGBNTTMKJCC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-LGVQOGFTSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1cccc(-c2cnc(NCc3ccccc3Cl)n2C)c1
InChIKey: KEXCJFCOJYTHOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.82, ALogP 4.36, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)cc1Cl
InChIKey: YVXPARPYTZHMDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457, ALogP 5.2, HBA 5, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1ccc(F)cc1
InChIKey: QDUUJDVJEUOTKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 5.06, HBA 3, HBD 1, PSA 59.31, QED 0.52
Compound (SMILES): Nc1nccnc1C(=O)OCC(=O)c1ccc[nH]1
InChIKey: IRISBUYFCKGJPK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 23085.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.23, ALogP 0.43, HBA 6, HBD 2, PSA 110.96, QED 0.6
Compound (SMILES): Cl.O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIKey: AWDQAUAKDXHNLS-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 491.61, ALogP 3.35, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: FSDOAOAVZVMAGE-CMCURQENSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccccc2C(=O)O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YHWJMDKQSUONFP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 18873 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.54, ALogP 6.97, HBA 1, HBD 1, PSA 41.18, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC2CC2)=N[C@H]1c1ccc(Br)cc1
InChIKey: IDDZHJOTLXVJEM-QFIPXVFZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.4, ALogP 4.81, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC
InChIKey: SHVDMSRAVLVQPX-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 451.46, ALogP 3.42, HBA 9, HBD 0, PSA 103.99, QED 0.45
Compound (SMILES): COc1ccc2oc(C(=O)N3CCCc4ccccc43)c(C)c2c1
InChIKey: CWOAXQODINEVAR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 4.34, HBA 3, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: CWWWDOXXCMHMKO-BMPDOFJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.67, ALogP 5.48, HBA 6, HBD 0, PSA 53.85, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)CC1
InChIKey: MZWVRATZBBBRPN-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 514.6, ALogP 1.55, HBA 7, HBD 0, PSA 99.7, QED 0.58
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN2CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1
InChIKey: DKOICRTYTAXPSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.61, ALogP 3.64, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)cc1
InChIKey: UUSKLZIQEHHROS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.55, ALogP 5.09, HBA 5, HBD 2, PSA 72.36, QED 0.32
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)c1
InChIKey: LPNGIZJTUXILGO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.41, ALogP 4.34, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCC(C)C)n2)cc1C
InChIKey: VVHNKSRNQWLEDP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.41, ALogP 2.15, HBA 5, HBD 2, PSA 80.04, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1OC
InChIKey: XKWWBPJMNJPVEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.53, ALogP 3.09, HBA 7, HBD 1, PSA 82.45, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3OC)c3ccccc3n2)c1
InChIKey: OSGUEGDQTDXPKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c[nH]c2ccc(C#N)cc12
InChIKey: SLDVZKKWEXYIQW-IZZDOVSWSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517, 1551 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.27, ALogP 2.51, HBA 4, HBD 1, PSA 89.67, QED 0.52
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: OWIWMIVKGUWBOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.48, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): COc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIKey: MUVJJLDXVGREIT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12831 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.37, ALogP 3.06, HBA 7, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): CCc1nnc2n1N(C(C)=O)C(c1ccc(C(C)(C)C)cc1)=C(C(C)=O)S2
InChIKey: FBZLQMAYHTZPHU-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 384.51, ALogP 3.69, HBA 6, HBD 0, PSA 68.09, QED 0.81
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCCCC5)cc(C)c4c3)CC2)cc1
InChIKey: ROARTUYVMXIEOI-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 527.67, ALogP 4.8, HBA 6, HBD 1, PSA 85.85, QED 0.44
Compound (SMILES): CCN(c1ncnc2c1cnn2-c1cc(Cl)ccc1C)C1CCCCC1
InChIKey: SCIWWLCIYGZFFR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.9, ALogP 4.94, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1OCC
InChIKey: BLNYFQSLBXLKKC-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 564.66, ALogP 4.13, HBA 8, HBD 1, PSA 121.2, QED 0.39
Compound (SMILES): c1ccc2sc(SCCSc3nc4ccccc4s3)nc2c1
InChIKey: SLNISRYXTNUMTF-UHFFFAOYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.55, ALogP 5.79, HBA 6, HBD 0, PSA 25.78, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIKey: NIEGULALXXVMPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.46, ALogP 5.92, HBA 4, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): Cc1cccc(-n2c(S)nc(-c3ccccc3)c2C)c1
InChIKey: LGQUBEFGLADJBY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.4, ALogP 4.44, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZAZZAMLSXVRIOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.85, ALogP 4.25, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccc(OC(C)C)cc2)cccc1-c1nc2ncccc2o1
InChIKey: CXCUWCBRAZNJOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 5.24, HBA 5, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CO2
InChIKey: OTYBUMCOYCPNSB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.47, ALogP 4.12, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIKey: BTEIILOAMFAYCL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 505.59, ALogP 6.64, HBA 6, HBD 0, PSA 93.89, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccc(F)cc1)C(C)(C)CC2(C)c1ccccc1
InChIKey: UKPNTWYQHABDFF-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 387.5, ALogP 6.27, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)Nc1ccc(C)c(F)c1)c(C(=O)O)n2C
InChIKey: XUUDIQOCBXTWRX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.38, ALogP 3.81, HBA 3, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CN1C[C@@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-JZWVFAODSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71