lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1C
InChIKey: FVHAWXWFPBPFOS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 151.16, ALogP 2.21, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccc(Cl)cc2)c1C(=O)O
InChIKey: YDVQVZXSPVUGBF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.04, ALogP 5.86, HBA 7, HBD 1, PSA 84.78, QED 0.36
Compound (SMILES): CCCCCCC1CCC(C(=O)NC(CCSC)C(=O)NC(C(=O)OC)C(C)C)CC1
InChIKey: SMQPAEVPLGVHHX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.69, ALogP 4.31, HBA 5, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIKey: VTNOKPXTMNUZQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.28, ALogP 3.5, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NC4CCCC4)cc32)c(C)c1
InChIKey: WWOFASHEXINCFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.58, ALogP 3.73, HBA 7, HBD 2, PSA 115.34, QED 0.39
Compound (SMILES): CC(=O)OC[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIKey: PDMLWQRUTOFRTQ-JKNFRCCSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.55, ALogP 4.35, HBA 5, HBD 1, PSA 89.9, QED 0.68
Compound (SMILES): CC(CN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S)Cn1ccnc1
InChIKey: ARAZJOFXSWSELB-PXNMLYILSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.44, ALogP 2.15, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): COCc1n[nH]c2c1C1(C(=O)Nc3ccc(F)cc31)C(C#N)=C(N)O2
InChIKey: BRZYCLBTMNAYQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.3, ALogP 1.02, HBA 6, HBD 3, PSA 126.05, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccs3)CC2)c1C
InChIKey: WULYFCVBBFMVAM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.43, ALogP 3.33, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIKey: KDMBIFSOZHXFTO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.38, ALogP 3.32, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): COc1nc2ccc(C)cc2cc1-c1noc(-c2ccccc2)n1
InChIKey: GZKHAFIORSXHJF-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 317.35, ALogP 4.27, HBA 5, HBD 0, PSA 61.04, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: UNPWGIHVCHILGW-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 330.3, ALogP 1.13, HBA 7, HBD 2, PSA 131.2, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)CSCc2nc(-c3cccc(C)c3)oc2C)cc1OCC
InChIKey: AHBNVDGMMSBUDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.62, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.39
Compound (SMILES): O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QVSXYVVAOWEMJV-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 247.25, ALogP 2.25, HBA 4, HBD 1, PSA 84.6, QED 0.66
Compound (SMILES): Cc1ccc(C2C=NN(c3ccccc3)C2=O)cc1
InChIKey: IYGITHYKVPRPIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 3.11, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: VAELRBCXMVKJJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.85, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: ALDZZVQWJFJKQM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 392.48, ALogP 2.08, HBA 5, HBD 2, PSA 93.73, QED 0.68
Compound (SMILES): CCOc1ccc(CNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1
InChIKey: WHWDVRJMYSHLJQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.46, ALogP 4.64, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1
InChIKey: VZUHAWDVPVESSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.31, ALogP 2.75, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIKey: BOSMZFBHAYFUBJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.37, ALogP 6.26, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc2[nH]c(O)nc2c1
InChIKey: YKBGEABCAURGRL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.2, ALogP 3.65, HBA 4, HBD 3, PSA 70.17, QED 0.67
Compound (SMILES): CCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-]
InChIKey: LGXHHIMDVJPIKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.34, ALogP 3.11, HBA 5, HBD 0, PSA 89.48, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCC(c3ccccc3)C2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: BDSWKNUHFKZBAW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 420.9, ALogP 5.28, HBA 3, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): COc1ccc(C(C)=O)cc1CN(C)C.Cl
InChIKey: CVHVFMPYIZQIOM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.27, ALogP 1.96, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CCCCCC2)c(C(=O)OCC)c1C
InChIKey: FWMGJOMHHMSLRH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 410.54, ALogP 3.61, HBA 7, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UTVZJUCETSQXHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.47, ALogP 5.86, HBA 4, HBD 0, PSA 36.44, QED 0.43
Compound (SMILES): CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QBJVLWWNEDGBIP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.41, ALogP 1.12, HBA 8, HBD 4, PSA 134.92, QED 0.55
Compound (SMILES): CCN(C(=O)COC(=O)c1[nH]nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: NEQFWZCAWFWQDT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.41, ALogP 0.76, HBA 6, HBD 1, PSA 109.43, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIKey: HXQBERVGDJRMLP-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 436.7, ALogP 3.85, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-JVLMNHKTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): Cc1ccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1C
InChIKey: DNBPCNMBFJXBPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.62, ALogP 5.56, HBA 6, HBD 1, PSA 72.28, QED 0.29
Compound (SMILES): CCOc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1OC
InChIKey: SGFSNGOIPVENKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 3.16, HBA 8, HBD 0, PSA 66.85, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: CCNCCGSRFQMVNQ-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 400.43, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccn1C
InChIKey: GBDVMTDEIMQVOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.37, ALogP 2.14, HBA 6, HBD 0, PSA 84.56, QED 0.72
Compound (SMILES): CN1c2ccccc2C(C)(C)C12CC(c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)=NO2
InChIKey: YNSOGEPOLZAJPY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 460, ALogP 4.37, HBA 5, HBD 0, PSA 62.21, QED 0.68
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccoc2)ncn1
InChIKey: ISGLRILEQRDTEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.31, ALogP 3.36, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): O=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: ZGGVMGVHQWOVDD-LHLOQNFPSA-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 478.55, ALogP 4.17, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1occc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LCRHSOIEVLFFDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.16, ALogP 3.36, HBA 3, HBD 3, PSA 83.37, QED 0.74
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FGYPVIOOUJYRHW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.49, ALogP 2.27, HBA 5, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: YRQDHWKSYUIWAN-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 462.55, ALogP 3.85, HBA 6, HBD 0, PSA 72.22, QED 0.51
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1
InChIKey: ZMFSXXOYPIRZKZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.34, ALogP -0.3, HBA 8, HBD 2, PSA 147.67, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIKey: GZLHMVQMAQPQKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 3.09, HBA 8, HBD 1, PSA 99, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: JIFBXXVLSIPWDF-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 443.57, ALogP 2.23, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: NJRPCHGRBWBMNG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.55, ALogP 4.7, HBA 4, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)O
InChIKey: ONUGSAXPCKXSLG-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 252.29, ALogP 1.74, HBA 4, HBD 1, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1S
InChIKey: RIPLVSZIYHAJGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.27, ALogP 1.27, HBA 6, HBD 1, PSA 52.83, QED 0.78
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)CC(C)O1
InChIKey: FKKXHLKYQGAJFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.5, ALogP 2.65, HBA 8, HBD 1, PSA 123.35, QED 0.44
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2CC)C1=O
InChIKey: SDAAHTTYDIXUBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.55, ALogP 3.27, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YFQAKEJZJFOMGC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.41, ALogP 3.52, HBA 4, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CC1CN=C(Nc2ccc(N(C)C)cc2)S1
InChIKey: GRFZECBQOVYTMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.36, ALogP 2.66, HBA 4, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): C/C=C1\COC(C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C1CCCCC1
InChIKey: KVCWZYOHMMYGLO-JJPRUIFNSA-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 465.51, ALogP 5.41, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(SC)cc2)NC(=O)NC1C
InChIKey: VWDNPDVZEQEKKO-JXMROGBWSA-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 390.46, ALogP 2.48, HBA 6, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: NKAMJPWSNXPQKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.32, ALogP 1.54, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIKey: UVANEOGDFVKQGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.48, ALogP 1.19, HBA 5, HBD 0, PSA 91.14, QED 0.75
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCC(C)CC2)cc1
InChIKey: RSYRJRNPXRNWEJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.39, ALogP 3.74, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCOc1ccc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc1
InChIKey: ZOXBBMWSKBRHCT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.5, ALogP 4.81, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C
InChIKey: IAEAMAUOWVKCRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.5, ALogP 3.69, HBA 7, HBD 0, PSA 57.34, QED 0.46
Compound (SMILES): c1ccc(Oc2ccc(-c3ccnc4nc(N5CCOCC5)nn34)cc2)cc1
InChIKey: OAKOAPOOVFSGBM-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 373.42, ALogP 3.42, HBA 7, HBD 0, PSA 64.78, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: VQRVVPVBYSIWRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.54, ALogP 2.59, HBA 7, HBD 1, PSA 110.97, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(CC(O)c2ccc3c(c2)CCN3)CC1
InChIKey: NCGUVACNIZXODT-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.41, ALogP 1.46, HBA 5, HBD 2, PSA 65.04, QED 0.88
Compound (SMILES): COc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1O
InChIKey: XJLXCEHETAESBT-XYOKQWHBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 5.38, HBA 4, HBD 1, PSA 55.49, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1
InChIKey: FTHAUHPKUUBKFJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.59, ALogP 3.94, HBA 5, HBD 0, PSA 87.9, QED 0.59
Compound (SMILES): CCOCCCNC(=O)C1CC(=O)N(C2CCCC2)C1
InChIKey: QFESLXOQTXAXSY-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 282.38, ALogP 1.32, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Fc1ccccc1N=C(S)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: VKSZIFRIHCFQHI-RMKNXTFCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.48, ALogP 4.07, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): Cc1ccc(C)c2c1[nH]c1ccccc12
InChIKey: APYQRKDHRDGCBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.26, ALogP 3.94, HBA 0, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): COc1ccc(-n2c(S)nnc2COc2cccc(C)c2)cc1
InChIKey: HDOHNPZUXROXCK-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 327.41, ALogP 3.45, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1
InChIKey: OKQNSTIAGCTNDV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 458.49, ALogP 2.34, HBA 7, HBD 2, PSA 131.78, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1
InChIKey: CPIQOFHCTLKRBI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 31771 nM (pChEMBL 4.5)
Descriptors: MW 261.29, ALogP 0.84, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1
InChIKey: OKQNSTIAGCTNDV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 458.49, ALogP 2.34, HBA 7, HBD 2, PSA 131.78, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1
InChIKey: UYBARITYYNUZIY-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 457.62, ALogP 3.73, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccco1
InChIKey: IPDHZGJRLFXHEK-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 432.45, ALogP 4.81, HBA 6, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): Clc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: NYPQKNLHCFKMRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.9, ALogP 3.55, HBA 6, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)CSc1nccc(O)n1
InChIKey: MPRCVLFREDTJPC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.33, ALogP 1.92, HBA 6, HBD 2, PSA 84.34, QED 0.65
Compound (SMILES): Cc1c(N=NC2=C(O)CC(C)(C)CC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: VWJLJDYNLZFWQY-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 354.41, ALogP 3.73, HBA 7, HBD 1, PSA 88.95, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2ocnc2C)cc1OC
InChIKey: DVXAEEUVRQNEMU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(-c3ccc(F)cc3)oc2C)CC1
InChIKey: ZPSHPZXNHIREIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.45, ALogP 4.12, HBA 5, HBD 0, PSA 41.74, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1
InChIKey: DDVOUWCLSGNTSS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COc1ccc(C)cc1NC(=O)NCc1cccn1Cc1ccccc1
InChIKey: RARZXSGOLOHCDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 4.18, HBA 3, HBD 2, PSA 55.29, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1
InChIKey: VEQIIMPGMOJEOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 2.16, HBA 6, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): O=C(NCc1cccs1)c1nn(-c2ccccc2)nc1CO
InChIKey: BJPPRRACJNZYKC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 1.75, HBA 6, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NC
InChIKey: COKYZNGZYMXVMO-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 3.47, HBA 5, HBD 3, PSA 85.09, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)O)cc1
InChIKey: FURBUDYMZDPVNI-RMKNXTFCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.39, ALogP 3.72, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1
InChIKey: PQJICYQNIFRAJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.49, ALogP 2.89, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1Cl
InChIKey: AVYINTPRJGWUCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.15, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): COc1cccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: FFLHANPOTKFFKB-BQYQJAHWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.39, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.87