lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)C1c1ccccc1
InChIKey: SFIHHWSGLJCCGL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.46, ALogP 3, HBA 5, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): O=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JXARSXXVYNGRNX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.82, ALogP 4.58, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CCOc1cc(/C=C/c2cccc[n+]2C)ccc1O.[I-]
InChIKey: DJOJWIHKHPZGRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.32, ALogP 2.79, HBA 2, HBD 1, PSA 33.34, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C#N)o2)cc1
InChIKey: WZCMVYAQMLQSQC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.31, ALogP 2.75, HBA 6, HBD 0, PSA 71.94, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O
InChIKey: DSXIMSYFRUWQEU-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.41, ALogP 1.9, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(C)cc3)s2)cc1
InChIKey: GEJSFIUFYRDNEA-KPKJPENVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1
InChIKey: LTCNLKXWBQKMDN-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: CVXZZNKCWANTLD-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.53, ALogP 1.87, HBA 9, HBD 3, PSA 135.2, QED 0.48
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)cc2)N=C(S)NC1(O)C(F)(F)F
InChIKey: WOPRLQIRUQIUTM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.79, ALogP 2.7, HBA 5, HBD 3, PSA 70.92, QED 0.56
Compound (SMILES): CCCCc1ccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1
InChIKey: JGGOOMHPVFUOMS-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 387.46, ALogP 2.32, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1
InChIKey: FMOKLOIMDVGFMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.49, ALogP 4.79, HBA 7, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cl.Nc1nc(C2C(=O)CCCC2=O)cs1
InChIKey: WRSMNDWWCPVLKS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.26, ALogP 1.13, HBA 5, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIKey: GFBPVKIACSQGSE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.39, ALogP 3.91, HBA 6, HBD 0, PSA 75.6, QED 0.68
Compound (SMILES): CSc1nc2ccsc2c(=O)n1-c1cccnc1
InChIKey: LYSXMMFYOGBCOF-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 275.36, ALogP 2.56, HBA 6, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): O=C(CCl)Nc1nccs1
InChIKey: LSDJRBFOXKCGFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 176.63, ALogP 1.32, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: ZRCCDSAAMJJQCI-FLGOTCTISA-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 364.38, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC
InChIKey: VYIKBIBGZDPIAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.39, ALogP 1.39, HBA 7, HBD 1, PSA 94.8, QED 0.7
Compound (SMILES): CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: LVMGNAQLUPPCEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.54, ALogP 3.31, HBA 6, HBD 2, PSA 100.52, QED 0.73
Compound (SMILES): Cn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIKey: UTZILQMXGWOIJV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.38, ALogP 3.22, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CCN1CCN(C(c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIKey: PMNWGMNJCRIDQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 434.61, ALogP 4.74, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O
InChIKey: UNBZOCBBNUFZOI-NTEUORMPSA-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 385.81, ALogP 2.62, HBA 7, HBD 1, PSA 96.78, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC
InChIKey: PEGWXSMPPUAIAB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 2.94, HBA 5, HBD 0, PSA 68.31, QED 0.73
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c(C)o1
InChIKey: MUJPKRMHFLVOCK-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.36, ALogP 2.56, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1ccc(N=C(S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)c(C)c1
InChIKey: VWITXTZJFIPZQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.55, ALogP 5.29, HBA 2, HBD 2, PSA 44.28, QED 0.36
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: QHTKIEIVQINSJF-PJEZACDQSA-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 489.33, ALogP 4.44, HBA 5, HBD 0, PSA 70.83, QED 0.4
Compound (SMILES): c1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1
InChIKey: ICAACXCIZNOMIX-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 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ncccc1C(=O)NCC(CC(=O)O)c1ccccc1
InChIKey: NHVPJQAUIKQSOA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.34, ALogP 2.08, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C
InChIKey: VEOXARFZSNLUJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.39, ALogP 3.62, HBA 7, HBD 2, PSA 101.41, QED 0.67
Compound (SMILES): Cc1sc(NC(=O)CSc2nnnn2C2CCCC2)c(C#N)c1C
InChIKey: IWBIXXVPFAVKEO-UHFFFAOYSA-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 362.48, ALogP 3.07, HBA 8, HBD 1, PSA 96.49, QED 0.82
Compound (SMILES): OCc1ccc(O)c2ncccc12
InChIKey: ZBNACESDSSHENJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 175.19, ALogP 1.43, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: PEFPRACWPOPOFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.5, ALogP 2.31, HBA 6, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1
InChIKey: JERBRYIATPMHHE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.4, ALogP 3.16, HBA 5, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCCC2)C2CCCCC2)c(C)c1
InChIKey: HXGDILCAJBFGPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.57, ALogP 3.56, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIKey: TWZALWCBTFZPCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.56, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: KPABNCNZBWNRSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-]
InChIKey: KMAKNBMEIDAUGS-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 476.51, ALogP 1.94, HBA 8, HBD 1, PSA 131.32, QED 0.51
Compound (SMILES): CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1
InChIKey: SZOZFUVAGXKUBG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.1, ALogP 4.28, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccccc1Br
InChIKey: MVZJAFHNCPGCIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.19, ALogP 2.92, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: WKXGGFCOIKORMM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.41, ALogP 3.51, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2)c1C=O
InChIKey: GNDGZRZKOITABU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.69, ALogP 2.99, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C.[I-]
InChIKey: XOPOYECQYINKEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.35, ALogP 3.92, HBA 0, HBD 1, PSA 19.67, QED 0.46
Compound (SMILES): Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1
InChIKey: KIDBBOFKXJCOCK-WJDWOHSUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.4, ALogP 4.01, HBA 5, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C(=N)N12
InChIKey: CQWDVEJGEUPBFS-QBIJJOOHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.4, ALogP 3.55, HBA 6, HBD 1, PSA 104.59, QED 0.5
Compound (SMILES): COc1ccc(N=Nc2cc(C)c(O)c(CN3CCCCC3)c2)cc1
InChIKey: ZKVYNTLHODDHIF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.44, ALogP 5.11, HBA 5, HBD 1, PSA 57.42, QED 0.77
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: XFBBMVRCZLPRKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 1.97, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(OCc1cccc2ccccc12)c1ccc2c(O)nc(CN3CCOCC3)nc2c1
InChIKey: ZUFSNCSRLLBMHU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.48, ALogP 3.68, HBA 7, HBD 1, PSA 84.78, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1CCC1
InChIKey: WBVUJBDPDNUEQO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.41, ALogP 2.77, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(F)c1
InChIKey: DZDMTDNGEVRJIH-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.89, HBA 6, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1c[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: CKFLUYPNIJYQSN-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 3.86, HBA 3, HBD 2, PSA 81.57, QED 0.55
Compound (SMILES): N=C(NOC(=O)CCc1ccccc1)c1ccccc1Cl
InChIKey: PWAGQTMZHGQQKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.76, ALogP 3.35, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIKey: PPETXUUELUSVHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 4.12, HBA 3, HBD 1, PSA 55.37, QED 0.74
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccn4)nc3)[nH]c2cc1C
InChIKey: DYYUAWRNKOGENE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.46, ALogP 4.93, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Clc1ccc(CN2CCN(c3ncccn3)CC2)c(Cl)c1.O=C(O)C(=O)O
InChIKey: GJIRPOWAHRVHDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.23, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: WTDKUJWVEBPSIW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1
InChIKey: XEYOWLVKDVCITP-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 452.47, ALogP 3.06, HBA 8, HBD 0, PSA 96.84, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1OC
InChIKey: ZCIJGJJMGJEBQX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.45, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.42
Compound (SMILES): CC(C)COc1ccc(C(=O)N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: TYDDWLWZAASWGM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.36, ALogP 2.74, HBA 5, HBD 1, PSA 89.7, QED 0.68
Compound (SMILES): COc1ccc(C(O)(C(=O)NNc2ccc(C)cc2)c2cccs2)cc1
InChIKey: VFOQDVWSFFOOPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIKey: BVQQYNJXBRAYGG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.39, ALogP 3.11, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIKey: CZFGYVSIPBBSSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.38, ALogP 2.59, HBA 6, HBD 0, PSA 109.83, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)N1CCCCC1
InChIKey: QEEYFVQNZBDCQW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 1.81, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: TVZRUOVCQGOWIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.42, ALogP 3.45, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(NC(=S)N1CCCCCC1)c1ccccc1
InChIKey: VOGWCIDQBLKVSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.38, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1cccc(NC(S)=NCc2ccc(F)cc2)c1
InChIKey: BVHKWCWVXKXUEM-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 290.36, ALogP 3.73, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12
InChIKey: GDNTZTOIONSNHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.53, ALogP 4.83, HBA 4, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): COCc1cc(O)nc(Sc2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)n1
InChIKey: DMFCBICKUOFMKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.9, ALogP 5.05, HBA 7, HBD 2, PSA 88.36, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ccc(-c2cccnc2)nn1
InChIKey: PNRSVXRTNGELBL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.87, ALogP 4.23, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12
InChIKey: MPEVKSVPPGWXTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.66, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1
InChIKey: GBODZUOELAYGFL-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 485.61, ALogP 5.09, HBA 5, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): CCCOc1ccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: QOXRKGCSOOOUCE-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 362.48, ALogP 3.84, HBA 5, HBD 0, PSA 41.49, QED 0.69
Compound (SMILES): CCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O
InChIKey: UPKZHORXDSMDID-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.72, HBA 5, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCC(COC)C3)c(C)c2c1
InChIKey: ZKUFUORAPOWKOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.41, ALogP 3.8, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): CCOc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: JDESPRMDGNUNPO-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.47, ALogP 2.91, HBA 5, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: QNSRLWXHVYCDBF-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 353.43, ALogP 5.57, HBA 4, HBD 0, PSA 43.32, QED 0.48
Compound (SMILES): c1ccc(-c2csc(-n3cnnn3)n2)cc1
InChIKey: YOQYFXSZGBJAJZ-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 229.27, ALogP 1.79, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1.Cl
InChIKey: SPPKNSCEGFESDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.52, ALogP 4.32, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: FOYXZCMCJLBSDA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 581.72, ALogP 3.98, HBA 7, HBD 2, PSA 105.44, QED 0.29
Compound (SMILES): O=C(COc1ccccc1)N1CCc2ccccc21
InChIKey: HZNJZXDUXCEMRI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.3, ALogP 2.65, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1
InChIKey: HCIFICMXSJYTOM-LEQVUBRHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.43, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIKey: LPKSQMIIMDPLLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.29, ALogP 1.25, HBA 2, HBD 2, PSA 69.6, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12
InChIKey: QNJXDMCDSAPKON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.95, ALogP 4.19, HBA 7, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(CO)o3)CC2)cc1
InChIKey: HQNWSPMZMFWPEZ-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 421.5, ALogP 3.14, HBA 6, HBD 2, PSA 87.83, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSc1ccccc1
InChIKey: OLASVAKZYLVSBN-VQHVLOKHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.29, ALogP 4.92, HBA 2, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): Cc1sc2nc(CC(=O)N3CCCC3)nc(O)c2c1C
InChIKey: YTJFFKTXKSMKPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.38, ALogP 2.18, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1
InChIKey: AOGPKUWIJLMYCC-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 539.43, ALogP 3.9, HBA 7, HBD 1, PSA 102.01, QED 0.41
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)n1
InChIKey: FOSWYHPWMYHFEX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.53, ALogP 2.57, HBA 10, HBD 1, PSA 111.89, QED 0.43
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(C)o1)CC2
InChIKey: UQXQIBBQTFGTNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.51, ALogP 4.73, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CCCn1nnnc1NC(=O)c1cc(Cl)ccc1Cl
InChIKey: YIUCKUJIFBHUKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.15, ALogP 2.64, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): Cc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(O)nc2cc1C
InChIKey: WCTBDMYGSHFUEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.58, ALogP 4.26, HBA 8, HBD 1, PSA 89.19, QED 0.47