lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: ZAQLLAJOAFZIEC-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 384.46, ALogP 3.62, HBA 5, HBD 0, PSA 76.57, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ULPBJGVRVXWECP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.23, ALogP 2.4, HBA 4, HBD 0, PSA 60.96, QED 0.57
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: RNZPFHUYGLWJOC-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 395.41, ALogP 2.77, HBA 7, HBD 1, PSA 81.37, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1)N1CCOCC1
InChIKey: PTXFSKWEZBFVSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.55, ALogP 4.17, HBA 7, HBD 0, PSA 81.62, QED 0.45
Compound (SMILES): CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIKey: HTBCQAVLWRMOJH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.46, ALogP 3.39, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): CCC(CC)NC(=O)COC(=O)c1cccc(C)c1O
InChIKey: CUIAUBSJWWRQJG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 2.16, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12
InChIKey: NZYHESMHKMDPQN-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 300.36, ALogP 2.62, HBA 4, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): CN1/C(=C/C(=O)C2CCC2)Sc2ccccc21
InChIKey: AFTYHRHVSZOJGJ-ZROIWOOFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.35, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1
InChIKey: YCSZVKRHUNHKIL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 325.34, ALogP 3.56, HBA 5, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2ccccn2)c1OC
InChIKey: SZJZNQOOHWVJMI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.52, ALogP 1.49, HBA 6, HBD 1, PSA 84, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: SDKDZBRPEHBECX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.43, ALogP 2.46, HBA 6, HBD 3, PSA 121.53, QED 0.6
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1
InChIKey: USCLMOCEVBDDRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.01, ALogP 6.23, HBA 8, HBD 0, PSA 77.69, QED 0.27
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(Br)o1
InChIKey: YHGSNCXQTXOJGT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.19, ALogP 4.02, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(OC)cc2C)C1=O
InChIKey: UBURUZUUNQZPJQ-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 1.56, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIKey: UHZXFNPWWBTHLN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 2.6, HBA 5, HBD 0, PSA 76.3, QED 0.58
Compound (SMILES): CCOC(=O)C(NC(=O)c1cccnc1)(Nc1cccc(C)n1)C(F)(F)F
InChIKey: VEOWTGKMZXGXFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.34, ALogP 2.45, HBA 6, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: BDILVQIKGMDUKZ-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 312.33, ALogP 2.62, HBA 3, HBD 2, PSA 86.71, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])Cc4cccc(Cl)c4)o3)CC2)c1C
InChIKey: SIBJTVIHGJBOAV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.02, ALogP 4.96, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccccc23)cc1
InChIKey: KJXSVDPEQQZMBQ-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 298.37, ALogP 4.15, HBA 5, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1C(C)NC(=O)c1ccccc1
InChIKey: OODBLQPWXIRSTF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.38, ALogP 2.24, HBA 5, HBD 2, PSA 59.81, QED 0.66
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: WXVRUORCEWSQKT-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 324.79, ALogP 1.97, HBA 5, HBD 2, PSA 90.01, QED 0.9
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1
InChIKey: LUUORKPCGAPJQQ-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 315.71, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC
InChIKey: AULWRMWVYRKDQT-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 328.39, ALogP 3.87, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2o1
InChIKey: CDCFSINNCBTHAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.39, ALogP 4.53, HBA 6, HBD 0, PSA 65.47, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C
InChIKey: KAIBCJOELXAENF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.5, ALogP 4.13, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1C
InChIKey: YUAJOQUFVQQNNI-SXGWCWSVSA-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 355.78, ALogP 4.36, HBA 4, HBD 0, PSA 75.81, QED 0.47
Compound (SMILES): O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCN(Cc2ccccc2)CC1
InChIKey: DDKQLHHRZLNOCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.57, ALogP 3.87, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)CC(C)C2)o1
InChIKey: QIQFEJXKVXDFDD-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 375.49, ALogP 3.68, HBA 4, HBD 0, PSA 67.59, QED 0.82
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: AXMUJOJKRDTZRL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.55, ALogP 2.22, HBA 9, HBD 1, PSA 103.81, QED 0.44
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: OZMKUHPCTODLRM-VAWYXSNFSA-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 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2C)C1=O
InChIKey: INQMSJWGYDXUOB-GDNBJRDFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.45, ALogP 3.32, HBA 5, HBD 1, PSA 71.41, QED 0.84
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1
InChIKey: UHEQYUBAQCODRU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1960 nM (pChEMBL 5.708000183105469)
Descriptors: MW 403.23, ALogP 2.99, HBA 5, HBD 1, PSA 69.15, QED 0.85
Compound (SMILES): Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIKey: UPTMGVAONDEFRT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=S)cc1OC
InChIKey: UNLUXMVRBXQCJB-POHAHGRESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.83, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1
InChIKey: SKVMKCLXBDGHBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.48, ALogP 2.96, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: LSVSMTSYQXLPKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.53, ALogP 4.53, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Cl)nc2ccccc12
InChIKey: UGBKLDLDACJMGE-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 312.76, ALogP 4.15, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCCCN(CC)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2
InChIKey: AXPJUFJQANUDOF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.43, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(F)c1
InChIKey: BCKGFDHTJLTHDR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(Cl)cc1Cl)CS2
InChIKey: QNTMLXWHGAISJV-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 366.27, ALogP 4.39, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1
InChIKey: AZQBBJFSQBARRS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 322.43, ALogP 3.05, HBA 4, HBD 1, PSA 70.5, QED 0.82
Compound (SMILES): O=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: SQIBVJCFMCUNGG-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 326.4, ALogP 4.85, HBA 3, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(C)cc13)CC2
InChIKey: AHVFVMSKSIBYIN-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 379.46, ALogP 3.99, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(C)c(=O)c21
InChIKey: VKRLXTOWIRVUQG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 3.69, HBA 9, HBD 1, PSA 121.87, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccccn3)CC2)cc1
InChIKey: XBGWGIXZVIPKKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.48, ALogP 3.38, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): CC(C)CC1=Nc2c(c(=O)[nH]c(=O)n2CC(C)C)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: LHEBRMUUINIKDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.35, ALogP 3.19, HBA 5, HBD 2, PSA 79.25, QED 0.74
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1
InChIKey: BHIJOYWASLSKIV-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 442.54, ALogP 3.21, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): CC#CP(=O)(OCC)C(O)(c1ccccc1)C(F)(F)F
InChIKey: FKKZRWUDFFVIEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.22, ALogP 3.69, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1
InChIKey: RJDHCKUCFGRLKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.45, ALogP 3.73, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cc(OC)ccc1OC
InChIKey: HEZXJXJPLABTPT-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 450.54, ALogP 4.09, HBA 6, HBD 0, PSA 72.22, QED 0.49
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3C)SC(C)C4)sc2c1
InChIKey: RBFDSBJDWZOTGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.57, ALogP 3.47, HBA 8, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: SHRSLSSODZOJHD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.52, ALogP 3.18, HBA 7, HBD 1, PSA 89.02, QED 0.69
Compound (SMILES): CC(NC(=O)CCC(=O)c1ccc(F)cc1)C1CC2CCC1C2
InChIKey: VNRRZAQYCVATQC-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 317.4, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1
InChIKey: DUQIPPKZDHSFNV-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 350.42, ALogP 2.12, HBA 6, HBD 2, PSA 72.72, QED 0.75
Compound (SMILES): COC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OC
InChIKey: MJZDXAJAVQULRH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.36, ALogP 2.51, HBA 5, HBD 1, PSA 65.38, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BXGXZNHKLABWBG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.42, ALogP 2.85, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(OC)c2c1
InChIKey: FOPOJTZHLOWKRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cccc(COc2cc3ccccc3nc2C)c1
InChIKey: NJLNYZZYHBAOGR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.34, ALogP 4.13, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c(Cl)c1OC
InChIKey: PYTQMFQQHOHPOF-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 418.93, ALogP 3.74, HBA 6, HBD 1, PSA 68.62, QED 0.74
Compound (SMILES): Cc1cc(C)c(C)c(OCCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: QNXWXRJJUVWBSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YXDJMPJMGKLCIC-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 387.85, ALogP 3.63, HBA 6, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): CCn1cc(C(=O)NCCN(C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: OUMISMNMRVPHEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.62, ALogP 2.18, HBA 6, HBD 1, PSA 91.72, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)Nc1ccc2c(c1)OCO2
InChIKey: AJDPSUCJANVVKF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 1.72, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)nc1
InChIKey: NDTHCKZJNYBFEV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.8, ALogP 3.19, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: DZRNHSXEQXKIEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.39, ALogP 4.08, HBA 6, HBD 2, PSA 120.98, QED 0.37
Compound (SMILES): COc1cc(OC)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: MUMFHEBENWDBFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.49, ALogP 4.6, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1
InChIKey: JNZMCRYQOSFSRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.31, ALogP 1.81, HBA 6, HBD 2, PSA 112.76, QED 0.79
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc(C)cc2C)SC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N
InChIKey: UIRWUVLSDQEADC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 597.81, ALogP 5.1, HBA 7, HBD 4, PSA 131.46, QED 0.28
Compound (SMILES): Cn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O
InChIKey: AYJCOMIRJDLOSN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.36, ALogP 1.39, HBA 7, HBD 0, PSA 98.57, QED 0.5
Compound (SMILES): Cc1ccc(C(OCC(O)CNC(C)c2ccccc2)c2ccccc2)cc1
InChIKey: UTLMVRAUAPUKKC-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 375.51, ALogP 4.81, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2
InChIKey: HXWGXXGLHJADCQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.38, ALogP 2.73, HBA 6, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NC(=O)C(F)(F)F
InChIKey: YAUZEAQDMNGULO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.26, ALogP 3.44, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CC12CCC(C(=O)N3CCCCC3)([C@H](Br)C1=O)C2(C)C
InChIKey: SPFWMAKXCTWFLU-VHWKEVPUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.28, ALogP 3.16, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCSc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(C)o1
InChIKey: HIHQXJPAYXNYGV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.39, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1
InChIKey: VIBBQEJTCMABRT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.52, ALogP 3.46, HBA 8, HBD 2, PSA 103.6, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)s1
InChIKey: SGCFCXIWUYIDPX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.42, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1
InChIKey: MRCGELDGLSYZOU-VAWYXSNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.02, QED 0.66
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC3)sc21
InChIKey: WISKVYUEUFHHJB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.31, ALogP 2.13, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: BMYQNTBJQTUYJU-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 317.79, ALogP 2.3, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: UFEAGCIMDXQMSV-DEOSSOPVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 605.74, ALogP 5.06, HBA 7, HBD 4, PSA 151.51, QED 0.17
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12
InChIKey: VDMQMGVADQHYAC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.45, ALogP 2.12, HBA 4, HBD 1, PSA 89.7, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: YMAGYUDYVGAVCN-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 478.53, ALogP 0.11, HBA 10, HBD 1, PSA 137.53, QED 0.49
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIKey: CHROIMLCDOZNPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.46, ALogP 2.43, HBA 4, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1Oc1ccc(Cl)cc1
InChIKey: TZUGFRRNDRTXFR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.79, ALogP 5.76, HBA 6, HBD 0, PSA 91.29, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)/C=C/C(=O)O)c(OC)c1
InChIKey: RZOGENBZVRGYHU-AATRIKPKSA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 251.24, ALogP 1.28, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2cnn(C)c2)no1
InChIKey: UCFLTIFRYFQWPV-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 404.85, ALogP 2.96, HBA 7, HBD 0, PSA 82.62, QED 0.57
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(O)ncnc32)cc1
InChIKey: KELRPWLCINPZTR-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 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C
InChIKey: GAMUGJJTKGMFOH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.36, ALogP 3.22, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCCC2)c1
InChIKey: XROONOXJOKWDQA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.76, ALogP 3.04, HBA 3, HBD 1, PSA 58.41, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)ccc1OCC#N
InChIKey: KQOLYUPTROJUCJ-FNORWQNLSA-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 374.39, ALogP 1.45, HBA 7, HBD 1, PSA 106.88, QED 0.51